COMPND    Dodecane-1 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       0.503  10.110  29.322  1.00  0.00           C  
HETATM    2  C   UNK     1      -1.065   9.999  29.448  1.00  0.00           C  
HETATM    3  C   UNK     1      -1.817   8.895  28.603  1.00  0.00           C  
HETATM    4  C   UNK     1       1.258   9.010  28.633  1.00  0.00           C  
HETATM    5  C   UNK     1      -2.205   7.724  29.491  1.00  0.00           C  
HETATM    6  C   UNK     1       2.159   8.073  29.435  1.00  0.00           C  
HETATM    7  C   UNK     1      -1.788   7.892  31.002  1.00  0.00           C  
HETATM    8  C   UNK     1       1.827   8.015  30.954  1.00  0.00           C  
HETATM    9  C   UNK     1      -2.976   8.154  31.965  1.00  0.00           C  
HETATM   10  C   UNK     1       2.908   8.478  31.907  1.00  0.00           C  
HETATM   11  C   UNK     1      -2.689   9.053  33.178  1.00  0.00           C  
HETATM   12  C   UNK     1       4.337   8.518  31.343  1.00  0.00           C  
HETATM   13  H   UNK     1       1.036  10.982  29.733  1.00  0.00           H  
HETATM   14  H   UNK     1      -1.624  10.677  30.112  1.00  0.00           H  
HETATM   15  H   UNK     1      -2.758   9.348  28.146  1.00  0.00           H  
HETATM   16  H   UNK     1      -1.123   8.522  27.779  1.00  0.00           H  
HETATM   17  H   UNK     1       0.482   8.354  28.116  1.00  0.00           H  
HETATM   18  H   UNK     1       1.996   9.576  27.974  1.00  0.00           H  
HETATM   19  H   UNK     1      -3.337   7.600  29.444  1.00  0.00           H  
HETATM   20  H   UNK     1      -1.643   6.814  29.096  1.00  0.00           H  
HETATM   21  H   UNK     1       2.055   7.022  29.006  1.00  0.00           H  
HETATM   22  H   UNK     1       3.220   8.482  29.347  1.00  0.00           H  
HETATM   23  H   UNK     1      -1.262   6.938  31.336  1.00  0.00           H  
HETATM   24  H   UNK     1      -1.115   8.811  31.056  1.00  0.00           H  
HETATM   25  H   UNK     1       0.908   8.667  31.131  1.00  0.00           H  
HETATM   26  H   UNK     1       1.678   6.909  31.185  1.00  0.00           H  
HETATM   27  H   UNK     1      -3.973   7.719  31.788  1.00  0.00           H  
HETATM   28  H   UNK     1       2.683   8.771  32.945  1.00  0.00           H  
HETATM   29  H   UNK     1      -1.681   9.473  33.327  1.00  0.00           H  
HETATM   30  H   UNK     1      -3.491   9.278  33.900  1.00  0.00           H  
HETATM   31  H   UNK     1       4.526   8.219  30.300  1.00  0.00           H  
HETATM   32  H   UNK     1       5.173   8.845  31.982  1.00  0.00           H  
CONECT    1    4    2   13                                            
CONECT    2    3    1   14                                            
CONECT    3    2    5   15   16                                       
CONECT    4    1    6   17   18                                       
CONECT    5    3    7   19   20                                       
CONECT    6    4    8   21   22                                       
CONECT    7    5    9   23   24                                       
CONECT    8    6   10   25   26                                       
CONECT    9    7   11   27                                            
CONECT   10    8   12   28                                            
CONECT   11    9   29   30                                            
CONECT   12   10   31   32                                            
CONECT   13    1                                                      
CONECT   14    2                                                      
CONECT   15    3                                                      
CONECT   16    3                                                      
CONECT   17    4                                                      
CONECT   18    4                                                      
CONECT   19    5                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28   10                                                      
CONECT   29   11                                                      
CONECT   30   11                                                      
CONECT   31   12                                                      
CONECT   32   12                                                      
MASTER        0    0    0    0    0    0    0    0   32    0   32    0
END
COMPND    Dodecane-2 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      11.217  40.627  44.557  1.00  0.00           C  
HETATM    2  C   UNK     1      11.407  40.875  46.053  1.00  0.00           C  
HETATM    3  C   UNK     1      11.532  42.328  46.437  1.00  0.00           C  
HETATM    4  C   UNK     1      11.200  41.880  43.734  1.00  0.00           C  
HETATM    5  C   UNK     1      12.675  42.663  47.363  1.00  0.00           C  
HETATM    6  C   UNK     1       9.906  42.038  42.885  1.00  0.00           C  
HETATM    7  C   UNK     1      13.850  41.649  47.556  1.00  0.00           C  
HETATM    8  C   UNK     1       8.915  43.183  43.183  1.00  0.00           C  
HETATM    9  C   UNK     1      13.889  41.005  48.965  1.00  0.00           C  
HETATM   10  C   UNK     1       7.510  42.622  43.603  1.00  0.00           C  
HETATM   11  C   UNK     1      12.902  41.655  49.947  1.00  0.00           C  
HETATM   12  C   UNK     1       7.199  41.165  43.257  1.00  0.00           C  
HETATM   13  H   UNK     1      10.227  40.083  44.405  1.00  0.00           H  
HETATM   14  H   UNK     1      12.110  40.011  44.206  1.00  0.00           H  
HETATM   15  H   UNK     1      10.508  40.439  46.602  1.00  0.00           H  
HETATM   16  H   UNK     1      12.391  40.379  46.341  1.00  0.00           H  
HETATM   17  H   UNK     1      11.668  42.933  45.480  1.00  0.00           H  
HETATM   18  H   UNK     1      10.581  42.581  47.013  1.00  0.00           H  
HETATM   19  H   UNK     1      12.096  41.863  43.029  1.00  0.00           H  
HETATM   20  H   UNK     1      11.241  42.761  44.457  1.00  0.00           H  
HETATM   21  H   UNK     1      13.136  43.632  46.979  1.00  0.00           H  
HETATM   22  H   UNK     1      12.180  42.689  48.390  1.00  0.00           H  
HETATM   23  H   UNK     1       9.324  41.064  42.992  1.00  0.00           H  
HETATM   24  H   UNK     1      10.306  42.304  41.852  1.00  0.00           H  
HETATM   25  H   UNK     1      13.740  40.819  46.783  1.00  0.00           H  
HETATM   26  H   UNK     1      14.821  42.234  47.429  1.00  0.00           H  
HETATM   27  H   UNK     1       9.328  43.823  44.030  1.00  0.00           H  
HETATM   28  H   UNK     1       8.786  43.805  42.236  1.00  0.00           H  
HETATM   29  H   UNK     1      13.629  39.899  48.867  1.00  0.00           H  
HETATM   30  H   UNK     1      14.938  41.158  49.383  1.00  0.00           H  
HETATM   31  H   UNK     1       6.776  43.254  44.128  1.00  0.00           H  
HETATM   32  H   UNK     1      12.335  40.842  50.511  1.00  0.00           H  
HETATM   33  H   UNK     1      13.475  42.302  50.689  1.00  0.00           H  
HETATM   34  H   UNK     1      12.162  42.302  49.369  1.00  0.00           H  
HETATM   35  H   UNK     1       7.949  40.552  42.732  1.00  0.00           H  
HETATM   36  H   UNK     1       6.226  40.729  43.533  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9    7   11   29   30                                       
CONECT   10    8   12   31                                            
CONECT   11    9   32   33   34                                       
CONECT   12   10   35   36                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-3 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      30.409  41.866  70.956  1.00  0.00           C  
HETATM    2  C   UNK     1      29.080  41.175  71.356  1.00  0.00           C  
HETATM    3  C   UNK     1      28.722  41.405  72.831  1.00  0.00           C  
HETATM    4  C   UNK     1      30.107  42.826  69.793  1.00  0.00           C  
HETATM    5  C   UNK     1      27.189  41.401  73.018  1.00  0.00           C  
HETATM    6  C   UNK     1      31.259  42.628  68.759  1.00  0.00           C  
HETATM    7  C   UNK     1      26.440  41.442  71.635  1.00  0.00           C  
HETATM    8  C   UNK     1      32.516  41.711  69.238  1.00  0.00           C  
HETATM    9  C   UNK     1      25.494  42.651  71.543  1.00  0.00           C  
HETATM   10  C   UNK     1      33.964  42.156  69.320  1.00  0.00           C  
HETATM   11  C   UNK     1      25.586  43.485  72.828  1.00  0.00           C  
HETATM   12  C   UNK     1      34.057  43.676  69.006  1.00  0.00           C  
HETATM   13  H   UNK     1      31.169  41.084  70.626  1.00  0.00           H  
HETATM   14  H   UNK     1      30.844  42.437  71.842  1.00  0.00           H  
HETATM   15  H   UNK     1      28.240  41.592  70.707  1.00  0.00           H  
HETATM   16  H   UNK     1      29.210  40.053  71.201  1.00  0.00           H  
HETATM   17  H   UNK     1      29.180  40.574  73.463  1.00  0.00           H  
HETATM   18  H   UNK     1      29.133  42.417  73.159  1.00  0.00           H  
HETATM   19  H   UNK     1      30.089  43.904  70.164  1.00  0.00           H  
HETATM   20  H   UNK     1      29.088  42.611  69.329  1.00  0.00           H  
HETATM   21  H   UNK     1      26.888  42.314  73.630  1.00  0.00           H  
HETATM   22  H   UNK     1      26.897  40.438  73.555  1.00  0.00           H  
HETATM   23  H   UNK     1      31.665  43.659  68.491  1.00  0.00           H  
HETATM   24  H   UNK     1      30.789  42.063  67.888  1.00  0.00           H  
HETATM   25  H   UNK     1      25.833  40.485  71.513  1.00  0.00           H  
HETATM   26  H   UNK     1      27.220  41.535  70.808  1.00  0.00           H  
HETATM   27  H   UNK     1      32.250  41.366  70.292  1.00  0.00           H  
HETATM   28  H   UNK     1      32.582  40.994  68.355  1.00  0.00           H  
HETATM   29  H   UNK     1      25.790  43.296  70.651  1.00  0.00           H  
HETATM   30  H   UNK     1      24.424  42.280  71.412  1.00  0.00           H  
HETATM   31  H   UNK     1      34.584  41.573  68.562  1.00  0.00           H  
HETATM   32  H   UNK     1      34.364  41.959  70.369  1.00  0.00           H  
HETATM   33  H   UNK     1      24.536  43.727  73.201  1.00  0.00           H  
HETATM   34  H   UNK     1      26.145  42.893  73.626  1.00  0.00           H  
HETATM   35  H   UNK     1      26.145  44.455  72.612  1.00  0.00           H  
HETATM   36  H   UNK     1      33.007  44.110  68.916  1.00  0.00           H  
HETATM   37  H   UNK     1      34.616  44.204  69.847  1.00  0.00           H  
HETATM   38  H   UNK     1      34.616  43.827  68.024  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9    7   11   29   30                                       
CONECT   10   12    8   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-4 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      43.252   7.071  55.193  1.00  0.00           C  
HETATM    2  C   UNK     1      42.816   5.910  56.107  1.00  0.00           C  
HETATM    3  C   UNK     1      43.139   6.110  57.610  1.00  0.00           C  
HETATM    4  C   UNK     1      43.951   8.225  55.910  1.00  0.00           C  
HETATM    5  C   UNK     1      44.221   5.177  58.043  1.00  0.00           C  
HETATM    6  C   UNK     1      43.471   9.727  55.708  1.00  0.00           C  
HETATM    7  C   UNK     1      44.473   4.011  57.120  1.00  0.00           C  
HETATM    8  C   UNK     1      42.401   9.816  54.611  1.00  0.00           C  
HETATM    9  C   UNK     1      45.469   2.918  57.558  1.00  0.00           C  
HETATM   10  C   UNK     1      41.223  10.725  54.960  1.00  0.00           C  
HETATM   11  C   UNK     1      45.825   2.978  59.075  1.00  0.00           C  
HETATM   12  C   UNK     1      41.777  11.405  56.247  1.00  0.00           C  
HETATM   13  H   UNK     1      42.324   7.484  54.677  1.00  0.00           H  
HETATM   14  H   UNK     1      44.016   6.636  54.466  1.00  0.00           H  
HETATM   15  H   UNK     1      41.688   5.780  56.001  1.00  0.00           H  
HETATM   16  H   UNK     1      43.407   4.996  55.770  1.00  0.00           H  
HETATM   17  H   UNK     1      43.480   7.184  57.780  1.00  0.00           H  
HETATM   18  H   UNK     1      42.201   5.893  58.220  1.00  0.00           H  
HETATM   19  H   UNK     1      43.874   8.008  57.026  1.00  0.00           H  
HETATM   20  H   UNK     1      44.986   8.227  55.431  1.00  0.00           H  
HETATM   21  H   UNK     1      44.795   5.330  58.971  1.00  0.00           H  
HETATM   22  H   UNK     1      44.366  10.368  55.409  1.00  0.00           H  
HETATM   23  H   UNK     1      43.023  10.102  56.687  1.00  0.00           H  
HETATM   24  H   UNK     1      43.955   3.942  56.151  1.00  0.00           H  
HETATM   25  H   UNK     1      41.998   8.767  54.419  1.00  0.00           H  
HETATM   26  H   UNK     1      42.906  10.270  53.696  1.00  0.00           H  
HETATM   27  H   UNK     1      45.009   1.900  57.335  1.00  0.00           H  
HETATM   28  H   UNK     1      46.435   3.091  56.979  1.00  0.00           H  
HETATM   29  H   UNK     1      41.017  11.485  54.136  1.00  0.00           H  
HETATM   30  H   UNK     1      40.225  10.189  55.092  1.00  0.00           H  
HETATM   31  H   UNK     1      45.922   1.919  59.485  1.00  0.00           H  
HETATM   32  H   UNK     1      46.813   3.530  59.211  1.00  0.00           H  
HETATM   33  H   UNK     1      45.001   3.529  59.637  1.00  0.00           H  
HETATM   34  H   UNK     1      40.909  11.750  56.900  1.00  0.00           H  
HETATM   35  H   UNK     1      42.415  10.658  56.827  1.00  0.00           H  
HETATM   36  H   UNK     1      42.415  12.305  55.957  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21                                            
CONECT    6    8    4   22   23                                       
CONECT    7    9    5   24                                            
CONECT    8   10    6   25   26                                       
CONECT    9    7   11   27   28                                       
CONECT   10    8   12   29   30                                       
CONECT   11    9   31   32   33                                       
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    6                                                      
CONECT   23    6                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-5 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      35.895   8.685  44.301  1.00  0.00           C  
HETATM    2  C   UNK     1      36.246   9.961  45.144  1.00  0.00           C  
HETATM    3  C   UNK     1      37.628   9.965  45.731  1.00  0.00           C  
HETATM    4  C   UNK     1      35.228   8.956  42.912  1.00  0.00           C  
HETATM    5  C   UNK     1      38.356   8.609  45.533  1.00  0.00           C  
HETATM    6  C   UNK     1      34.857  10.396  42.438  1.00  0.00           C  
HETATM    7  C   UNK     1      39.081   8.055  46.800  1.00  0.00           C  
HETATM    8  C   UNK     1      33.438  10.610  41.957  1.00  0.00           C  
HETATM    9  C   UNK     1      38.852   8.917  48.028  1.00  0.00           C  
HETATM   10  C   UNK     1      32.715   9.270  41.853  1.00  0.00           C  
HETATM   11  C   UNK     1      40.081   9.450  48.774  1.00  0.00           C  
HETATM   12  C   UNK     1      32.061   9.027  40.473  1.00  0.00           C  
HETATM   13  H   UNK     1      36.104   7.666  44.664  1.00  0.00           H  
HETATM   14  H   UNK     1      36.145  10.872  44.467  1.00  0.00           H  
HETATM   15  H   UNK     1      35.522   9.975  46.025  1.00  0.00           H  
HETATM   16  H   UNK     1      38.238  10.786  45.227  1.00  0.00           H  
HETATM   17  H   UNK     1      37.530  10.147  46.852  1.00  0.00           H  
HETATM   18  H   UNK     1      35.014   8.105  42.247  1.00  0.00           H  
HETATM   19  H   UNK     1      37.584   7.838  45.202  1.00  0.00           H  
HETATM   20  H   UNK     1      39.171   8.796  44.758  1.00  0.00           H  
HETATM   21  H   UNK     1      35.557  10.669  41.581  1.00  0.00           H  
HETATM   22  H   UNK     1      34.961  11.052  43.365  1.00  0.00           H  
HETATM   23  H   UNK     1      38.690   7.005  47.014  1.00  0.00           H  
HETATM   24  H   UNK     1      40.200   8.052  46.584  1.00  0.00           H  
HETATM   25  H   UNK     1      33.458  11.109  40.932  1.00  0.00           H  
HETATM   26  H   UNK     1      32.887  11.276  42.700  1.00  0.00           H  
HETATM   27  H   UNK     1      37.833   9.154  48.373  1.00  0.00           H  
HETATM   28  H   UNK     1      31.900   9.237  42.650  1.00  0.00           H  
HETATM   29  H   UNK     1      33.498   8.454  42.001  1.00  0.00           H  
HETATM   30  H   UNK     1      41.093   9.204  48.415  1.00  0.00           H  
HETATM   31  H   UNK     1      39.952  10.079  49.669  1.00  0.00           H  
HETATM   32  H   UNK     1      31.972   7.906  40.286  1.00  0.00           H  
HETATM   33  H   UNK     1      31.023   9.498  40.456  1.00  0.00           H  
HETATM   34  H   UNK     1      32.705   9.498  39.659  1.00  0.00           H  
CONECT    1    4    2   13                                            
CONECT    2    1    3   14   15                                       
CONECT    3    2    5   16   17                                       
CONECT    4    6    1   18                                            
CONECT    5    3    7   19   20                                       
CONECT    6    8    4   21   22                                       
CONECT    7    5    9   23   24                                       
CONECT    8   10    6   25   26                                       
CONECT    9    7   11   27                                            
CONECT   10   12    8   28   29                                       
CONECT   11    9   30   31                                            
CONECT   12   10   32   33   34                                       
CONECT   13    1                                                      
CONECT   14    2                                                      
CONECT   15    2                                                      
CONECT   16    3                                                      
CONECT   17    3                                                      
CONECT   18    4                                                      
CONECT   19    5                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28   10                                                      
CONECT   29   10                                                      
CONECT   30   11                                                      
CONECT   31   11                                                      
CONECT   32   12                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-6 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      16.444  36.159  52.389  1.00  0.00           C  
HETATM    2  C   UNK     1      16.602  37.641  51.948  1.00  0.00           C  
HETATM    3  C   UNK     1      16.151  37.839  50.474  1.00  0.00           C  
HETATM    4  C   UNK     1      17.722  35.563  53.057  1.00  0.00           C  
HETATM    5  C   UNK     1      15.490  36.508  49.963  1.00  0.00           C  
HETATM    6  C   UNK     1      18.982  36.374  52.674  1.00  0.00           C  
HETATM    7  C   UNK     1      14.177  36.800  49.242  1.00  0.00           C  
HETATM    8  C   UNK     1      20.151  35.480  52.252  1.00  0.00           C  
HETATM    9  C   UNK     1      14.203  36.321  47.777  1.00  0.00           C  
HETATM   10  C   UNK     1      21.412  35.624  53.122  1.00  0.00           C  
HETATM   11  C   UNK     1      14.223  37.429  46.662  1.00  0.00           C  
HETATM   12  C   UNK     1      22.650  36.075  52.340  1.00  0.00           C  
HETATM   13  H   UNK     1      15.585  36.095  53.135  1.00  0.00           H  
HETATM   14  H   UNK     1      16.247  35.550  51.445  1.00  0.00           H  
HETATM   15  H   UNK     1      17.696  37.944  52.046  1.00  0.00           H  
HETATM   16  H   UNK     1      15.944  38.289  52.617  1.00  0.00           H  
HETATM   17  H   UNK     1      17.056  38.091  49.827  1.00  0.00           H  
HETATM   18  H   UNK     1      15.399  38.694  50.410  1.00  0.00           H  
HETATM   19  H   UNK     1      17.595  35.585  54.189  1.00  0.00           H  
HETATM   20  H   UNK     1      17.857  34.492  52.689  1.00  0.00           H  
HETATM   21  H   UNK     1      15.285  35.827  50.854  1.00  0.00           H  
HETATM   22  H   UNK     1      16.205  36.001  49.234  1.00  0.00           H  
HETATM   23  H   UNK     1      19.304  36.995  53.575  1.00  0.00           H  
HETATM   24  H   UNK     1      18.712  37.033  51.784  1.00  0.00           H  
HETATM   25  H   UNK     1      13.991  37.925  49.257  1.00  0.00           H  
HETATM   26  H   UNK     1      13.346  36.236  49.781  1.00  0.00           H  
HETATM   27  H   UNK     1      19.806  34.395  52.302  1.00  0.00           H  
HETATM   28  H   UNK     1      20.445  35.806  51.200  1.00  0.00           H  
HETATM   29  H   UNK     1      14.207  35.249  47.522  1.00  0.00           H  
HETATM   30  H   UNK     1      21.201  36.392  53.938  1.00  0.00           H  
HETATM   31  H   UNK     1      21.644  34.592  53.548  1.00  0.00           H  
HETATM   32  H   UNK     1      14.218  38.494  46.943  1.00  0.00           H  
HETATM   33  H   UNK     1      14.241  37.141  45.599  1.00  0.00           H  
HETATM   34  H   UNK     1      23.225  35.160  51.977  1.00  0.00           H  
HETATM   35  H   UNK     1      22.326  36.701  51.444  1.00  0.00           H  
HETATM   36  H   UNK     1      23.321  36.701  53.018  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9   11    7   29                                            
CONECT   10    8   12   30   31                                       
CONECT   11    9   32   33                                            
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-7 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      38.114  43.559  38.680  1.00  0.00           C  
HETATM    2  C   UNK     1      39.035  43.019  37.567  1.00  0.00           C  
HETATM    3  C   UNK     1      38.794  41.514  37.306  1.00  0.00           C  
HETATM    4  C   UNK     1      37.199  42.616  39.324  1.00  0.00           C  
HETATM    5  C   UNK     1      40.018  40.625  37.551  1.00  0.00           C  
HETATM    6  C   UNK     1      35.731  43.071  39.357  1.00  0.00           C  
HETATM    7  C   UNK     1      40.525  39.918  36.272  1.00  0.00           C  
HETATM    8  C   UNK     1      35.345  44.225  38.415  1.00  0.00           C  
HETATM    9  C   UNK     1      40.918  38.435  36.285  1.00  0.00           C  
HETATM   10  C   UNK     1      34.331  43.756  37.347  1.00  0.00           C  
HETATM   11  C   UNK     1      40.799  37.685  37.652  1.00  0.00           C  
HETATM   12  C   UNK     1      33.521  42.511  37.623  1.00  0.00           C  
HETATM   13  H   UNK     1      38.783  43.994  39.495  1.00  0.00           H  
HETATM   14  H   UNK     1      37.433  44.307  38.154  1.00  0.00           H  
HETATM   15  H   UNK     1      40.121  43.171  37.879  1.00  0.00           H  
HETATM   16  H   UNK     1      38.803  43.588  36.606  1.00  0.00           H  
HETATM   17  H   UNK     1      38.473  41.387  36.220  1.00  0.00           H  
HETATM   18  H   UNK     1      37.996  41.179  38.048  1.00  0.00           H  
HETATM   19  H   UNK     1      37.252  41.627  38.759  1.00  0.00           H  
HETATM   20  H   UNK     1      37.535  42.529  40.410  1.00  0.00           H  
HETATM   21  H   UNK     1      39.740  39.830  38.319  1.00  0.00           H  
HETATM   22  H   UNK     1      40.859  41.301  37.919  1.00  0.00           H  
HETATM   23  H   UNK     1      35.496  43.401  40.422  1.00  0.00           H  
HETATM   24  H   UNK     1      35.131  42.173  38.993  1.00  0.00           H  
HETATM   25  H   UNK     1      40.605  40.489  35.333  1.00  0.00           H  
HETATM   26  H   UNK     1      36.283  44.610  37.893  1.00  0.00           H  
HETATM   27  H   UNK     1      34.863  45.052  39.034  1.00  0.00           H  
HETATM   28  H   UNK     1      41.267  37.923  35.375  1.00  0.00           H  
HETATM   29  H   UNK     1      34.202  44.315  36.407  1.00  0.00           H  
HETATM   30  H   UNK     1      39.698  37.542  37.913  1.00  0.00           H  
HETATM   31  H   UNK     1      41.306  36.668  37.572  1.00  0.00           H  
HETATM   32  H   UNK     1      41.306  38.300  38.468  1.00  0.00           H  
HETATM   33  H   UNK     1      33.660  41.962  38.567  1.00  0.00           H  
HETATM   34  H   UNK     1      32.791  42.154  36.880  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    9    5   25                                            
CONECT    8   10    6   26   27                                       
CONECT    9    7   11   28                                            
CONECT   10   12    8   29                                            
CONECT   11    9   30   31   32                                       
CONECT   12   10   33   34                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    8                                                      
CONECT   27    8                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   11                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-8 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      23.497  23.180  44.589  1.00  0.00           C  
HETATM    2  C   UNK     1      22.401  23.543  43.650  1.00  0.00           C  
HETATM    3  C   UNK     1      22.666  23.244  42.139  1.00  0.00           C  
HETATM    4  C   UNK     1      24.817  22.966  43.745  1.00  0.00           C  
HETATM    5  C   UNK     1      21.602  22.299  41.553  1.00  0.00           C  
HETATM    6  C   UNK     1      25.356  21.596  44.034  1.00  0.00           C  
HETATM    7  C   UNK     1      20.867  21.423  42.530  1.00  0.00           C  
HETATM    8  C   UNK     1      26.739  21.534  44.796  1.00  0.00           C  
HETATM    9  C   UNK     1      19.330  21.650  42.472  1.00  0.00           C  
HETATM   10  C   UNK     1      27.849  20.849  43.974  1.00  0.00           C  
HETATM   11  C   UNK     1      18.641  22.073  43.808  1.00  0.00           C  
HETATM   12  C   UNK     1      28.448  19.724  44.824  1.00  0.00           C  
HETATM   13  H   UNK     1      23.653  24.020  45.344  1.00  0.00           H  
HETATM   14  H   UNK     1      23.232  22.227  45.156  1.00  0.00           H  
HETATM   15  H   UNK     1      22.207  24.662  43.755  1.00  0.00           H  
HETATM   16  H   UNK     1      21.515  22.888  43.942  1.00  0.00           H  
HETATM   17  H   UNK     1      23.692  22.756  42.033  1.00  0.00           H  
HETATM   18  H   UNK     1      22.623  24.229  41.567  1.00  0.00           H  
HETATM   19  H   UNK     1      25.590  23.752  44.037  1.00  0.00           H  
HETATM   20  H   UNK     1      24.588  23.067  42.633  1.00  0.00           H  
HETATM   21  H   UNK     1      20.828  22.942  41.015  1.00  0.00           H  
HETATM   22  H   UNK     1      22.176  21.581  40.879  1.00  0.00           H  
HETATM   23  H   UNK     1      24.585  21.046  44.668  1.00  0.00           H  
HETATM   24  H   UNK     1      25.549  21.125  43.014  1.00  0.00           H  
HETATM   25  H   UNK     1      21.087  20.332  42.285  1.00  0.00           H  
HETATM   26  H   UNK     1      21.223  21.689  43.580  1.00  0.00           H  
HETATM   27  H   UNK     1      26.594  20.952  45.766  1.00  0.00           H  
HETATM   28  H   UNK     1      27.071  22.607  44.990  1.00  0.00           H  
HETATM   29  H   UNK     1      18.758  21.520  41.539  1.00  0.00           H  
HETATM   30  H   UNK     1      27.408  20.417  43.016  1.00  0.00           H  
HETATM   31  H   UNK     1      28.656  21.605  43.696  1.00  0.00           H  
HETATM   32  H   UNK     1      19.242  22.195  44.723  1.00  0.00           H  
HETATM   33  H   UNK     1      17.554  22.250  43.835  1.00  0.00           H  
HETATM   34  H   UNK     1      27.608  19.109  45.289  1.00  0.00           H  
HETATM   35  H   UNK     1      29.091  19.052  44.165  1.00  0.00           H  
HETATM   36  H   UNK     1      29.091  20.174  45.651  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9    7   11   29                                            
CONECT   10    8   12   30   31                                       
CONECT   11    9   32   33                                            
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-9 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       4.797   5.648  50.991  1.00  0.00           C  
HETATM    2  C   UNK     1       5.857   5.592  52.058  1.00  0.00           C  
HETATM    3  C   UNK     1       6.581   6.901  52.353  1.00  0.00           C  
HETATM    4  C   UNK     1       4.887   6.850  50.035  1.00  0.00           C  
HETATM    5  C   UNK     1       6.655   7.333  53.840  1.00  0.00           C  
HETATM    6  C   UNK     1       3.653   7.727  50.284  1.00  0.00           C  
HETATM    7  C   UNK     1       5.914   6.517  54.944  1.00  0.00           C  
HETATM    8  C   UNK     1       3.985   9.092  50.913  1.00  0.00           C  
HETATM    9  C   UNK     1       4.928   7.387  55.770  1.00  0.00           C  
HETATM   10  C   UNK     1       3.475  10.350  50.245  1.00  0.00           C  
HETATM   11  C   UNK     1       4.634   8.785  55.180  1.00  0.00           C  
HETATM   12  C   UNK     1       2.572  10.265  48.994  1.00  0.00           C  
HETATM   13  H   UNK     1       3.781   5.683  51.506  1.00  0.00           H  
HETATM   14  H   UNK     1       4.952   4.721  50.345  1.00  0.00           H  
HETATM   15  H   UNK     1       5.361   5.242  53.024  1.00  0.00           H  
HETATM   16  H   UNK     1       6.656   4.882  51.660  1.00  0.00           H  
HETATM   17  H   UNK     1       7.027   7.509  51.550  1.00  0.00           H  
HETATM   18  H   UNK     1       4.896   6.489  48.954  1.00  0.00           H  
HETATM   19  H   UNK     1       5.844   7.441  50.220  1.00  0.00           H  
HETATM   20  H   UNK     1       7.237   8.225  54.121  1.00  0.00           H  
HETATM   21  H   UNK     1       3.131   7.906  49.287  1.00  0.00           H  
HETATM   22  H   UNK     1       2.991   7.169  51.026  1.00  0.00           H  
HETATM   23  H   UNK     1       5.328   5.676  54.444  1.00  0.00           H  
HETATM   24  H   UNK     1       6.702   6.112  55.661  1.00  0.00           H  
HETATM   25  H   UNK     1       4.584   9.152  51.835  1.00  0.00           H  
HETATM   26  H   UNK     1       4.472   7.033  56.708  1.00  0.00           H  
HETATM   27  H   UNK     1       3.749  11.335  50.654  1.00  0.00           H  
HETATM   28  H   UNK     1       5.113   9.097  54.238  1.00  0.00           H  
HETATM   29  H   UNK     1       3.946   9.469  55.701  1.00  0.00           H  
HETATM   30  H   UNK     1       2.384   9.172  48.733  1.00  0.00           H  
HETATM   31  H   UNK     1       1.578  10.781  49.207  1.00  0.00           H  
HETATM   32  H   UNK     1       3.089  10.781  48.118  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17                                            
CONECT    4    6    1   18   19                                       
CONECT    5    3    7   20                                            
CONECT    6    4    8   21   22                                       
CONECT    7    5    9   23   24                                       
CONECT    8   10    6   25                                            
CONECT    9    7   11   26                                            
CONECT   10   12    8   27                                            
CONECT   11    9   28   29                                            
CONECT   12   10   30   31   32                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    4                                                      
CONECT   19    4                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    9                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   12                                                      
MASTER        0    0    0    0    0    0    0    0   32    0   32    0
END
COMPND    Dodecane-10 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       2.295  37.529  23.859  1.00  0.00           C  
HETATM    2  C   UNK     1       1.343  38.711  23.830  1.00  0.00           C  
HETATM    3  C   UNK     1       0.730  39.117  25.133  1.00  0.00           C  
HETATM    4  C   UNK     1       2.539  36.995  25.295  1.00  0.00           C  
HETATM    5  C   UNK     1       0.881  40.602  25.443  1.00  0.00           C  
HETATM    6  C   UNK     1       4.012  36.872  25.645  1.00  0.00           C  
HETATM    7  C   UNK     1       1.568  41.007  26.817  1.00  0.00           C  
HETATM    8  C   UNK     1       4.792  37.433  24.393  1.00  0.00           C  
HETATM    9  C   UNK     1       0.665  41.560  27.962  1.00  0.00           C  
HETATM   10  C   UNK     1       5.729  38.566  24.623  1.00  0.00           C  
HETATM   11  C   UNK     1      -0.742  41.931  27.500  1.00  0.00           C  
HETATM   12  C   UNK     1       5.763  38.947  26.109  1.00  0.00           C  
HETATM   13  H   UNK     1       1.854  36.690  23.226  1.00  0.00           H  
HETATM   14  H   UNK     1       3.297  37.884  23.447  1.00  0.00           H  
HETATM   15  H   UNK     1       1.919  39.608  23.426  1.00  0.00           H  
HETATM   16  H   UNK     1       0.468  38.371  23.183  1.00  0.00           H  
HETATM   17  H   UNK     1      -0.382  38.867  25.101  1.00  0.00           H  
HETATM   18  H   UNK     1       1.280  38.547  25.953  1.00  0.00           H  
HETATM   19  H   UNK     1       2.049  37.709  26.036  1.00  0.00           H  
HETATM   20  H   UNK     1       2.090  35.948  25.348  1.00  0.00           H  
HETATM   21  H   UNK     1       1.501  41.063  24.604  1.00  0.00           H  
HETATM   22  H   UNK     1      -0.188  40.987  25.533  1.00  0.00           H  
HETATM   23  H   UNK     1       4.288  35.782  25.831  1.00  0.00           H  
HETATM   24  H   UNK     1       4.269  37.447  26.595  1.00  0.00           H  
HETATM   25  H   UNK     1       2.091  40.078  27.219  1.00  0.00           H  
HETATM   26  H   UNK     1       2.244  41.884  26.545  1.00  0.00           H  
HETATM   27  H   UNK     1       4.016  37.779  23.633  1.00  0.00           H  
HETATM   28  H   UNK     1       5.455  36.571  24.052  1.00  0.00           H  
HETATM   29  H   UNK     1       0.581  40.762  28.772  1.00  0.00           H  
HETATM   30  H   UNK     1       1.156  42.515  28.345  1.00  0.00           H  
HETATM   31  H   UNK     1       6.776  38.259  24.291  1.00  0.00           H  
HETATM   32  H   UNK     1       5.372  39.465  24.020  1.00  0.00           H  
HETATM   33  H   UNK     1      -1.341  40.981  27.304  1.00  0.00           H  
HETATM   34  H   UNK     1      -1.258  42.545  28.310  1.00  0.00           H  
HETATM   35  H   UNK     1      -0.678  42.544  26.541  1.00  0.00           H  
HETATM   36  H   UNK     1       4.697  39.048  26.501  1.00  0.00           H  
HETATM   37  H   UNK     1       6.308  38.137  26.697  1.00  0.00           H  
HETATM   38  H   UNK     1       6.308  39.940  26.234  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9    7   11   29   30                                       
CONECT   10    8   12   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-11 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      34.791  26.146  56.559  1.00  0.00           C  
HETATM    2  C   UNK     1      35.324  26.662  57.909  1.00  0.00           C  
HETATM    3  C   UNK     1      34.324  26.686  59.054  1.00  0.00           C  
HETATM    4  C   UNK     1      35.166  27.073  55.386  1.00  0.00           C  
HETATM    5  C   UNK     1      32.943  26.194  58.577  1.00  0.00           C  
HETATM    6  C   UNK     1      35.721  28.468  55.748  1.00  0.00           C  
HETATM    7  C   UNK     1      31.961  27.376  58.370  1.00  0.00           C  
HETATM    8  C   UNK     1      37.175  28.795  55.365  1.00  0.00           C  
HETATM    9  C   UNK     1      32.503  28.660  58.934  1.00  0.00           C  
HETATM   10  C   UNK     1      38.186  27.762  54.862  1.00  0.00           C  
HETATM   11  C   UNK     1      31.658  29.300  60.094  1.00  0.00           C  
HETATM   12  C   UNK     1      38.991  28.369  53.682  1.00  0.00           C  
HETATM   13  H   UNK     1      33.654  26.072  56.618  1.00  0.00           H  
HETATM   14  H   UNK     1      35.266  25.128  56.364  1.00  0.00           H  
HETATM   15  H   UNK     1      36.194  25.994  58.219  1.00  0.00           H  
HETATM   16  H   UNK     1      35.614  27.750  57.730  1.00  0.00           H  
HETATM   17  H   UNK     1      34.695  26.006  59.890  1.00  0.00           H  
HETATM   18  H   UNK     1      34.222  27.756  59.432  1.00  0.00           H  
HETATM   19  H   UNK     1      34.228  27.228  54.756  1.00  0.00           H  
HETATM   20  H   UNK     1      36.021  26.542  54.850  1.00  0.00           H  
HETATM   21  H   UNK     1      32.512  25.486  59.359  1.00  0.00           H  
HETATM   22  H   UNK     1      33.078  25.661  57.579  1.00  0.00           H  
HETATM   23  H   UNK     1      35.092  29.209  56.266  1.00  0.00           H  
HETATM   24  H   UNK     1      31.778  27.512  57.253  1.00  0.00           H  
HETATM   25  H   UNK     1      30.992  27.130  58.919  1.00  0.00           H  
HETATM   26  H   UNK     1      37.510  29.840  55.460  1.00  0.00           H  
HETATM   27  H   UNK     1      33.430  29.122  58.559  1.00  0.00           H  
HETATM   28  H   UNK     1      37.634  26.830  54.506  1.00  0.00           H  
HETATM   29  H   UNK     1      38.897  27.479  55.706  1.00  0.00           H  
HETATM   30  H   UNK     1      30.736  28.807  60.440  1.00  0.00           H  
HETATM   31  H   UNK     1      31.988  30.242  60.561  1.00  0.00           H  
HETATM   32  H   UNK     1      39.426  27.529  53.046  1.00  0.00           H  
HETATM   33  H   UNK     1      38.301  29.013  53.043  1.00  0.00           H  
HETATM   34  H   UNK     1      39.839  29.012  54.093  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    8    4   23                                            
CONECT    7    5    9   24   25                                       
CONECT    8   10    6   26                                            
CONECT    9    7   11   27                                            
CONECT   10   12    8   28   29                                       
CONECT   11    9   30   31                                            
CONECT   12   10   32   33   34                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    7                                                      
CONECT   25    7                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28   10                                                      
CONECT   29   10                                                      
CONECT   30   11                                                      
CONECT   31   11                                                      
CONECT   32   12                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-12 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      13.417   5.876  68.255  1.00  0.00           C  
HETATM    2  C   UNK     1      12.597   5.221  67.161  1.00  0.00           C  
HETATM    3  C   UNK     1      12.580   3.685  67.146  1.00  0.00           C  
HETATM    4  C   UNK     1      14.493   6.965  67.910  1.00  0.00           C  
HETATM    5  C   UNK     1      13.170   2.786  68.260  1.00  0.00           C  
HETATM    6  C   UNK     1      15.969   6.476  68.093  1.00  0.00           C  
HETATM    7  C   UNK     1      12.177   1.850  68.976  1.00  0.00           C  
HETATM    8  C   UNK     1      16.073   4.991  68.494  1.00  0.00           C  
HETATM    9  C   UNK     1      12.300   1.975  70.554  1.00  0.00           C  
HETATM   10  C   UNK     1      16.779   4.719  69.850  1.00  0.00           C  
HETATM   11  C   UNK     1      13.445   2.895  71.025  1.00  0.00           C  
HETATM   12  C   UNK     1      17.223   6.136  70.324  1.00  0.00           C  
HETATM   13  H   UNK     1      12.675   6.366  68.968  1.00  0.00           H  
HETATM   14  H   UNK     1      14.049   5.013  68.648  1.00  0.00           H  
HETATM   15  H   UNK     1      12.044   5.815  66.417  1.00  0.00           H  
HETATM   16  H   UNK     1      12.113   3.187  66.281  1.00  0.00           H  
HETATM   17  H   UNK     1      14.325   7.864  68.591  1.00  0.00           H  
HETATM   18  H   UNK     1      14.363   7.223  66.807  1.00  0.00           H  
HETATM   19  H   UNK     1      13.982   2.138  67.790  1.00  0.00           H  
HETATM   20  H   UNK     1      13.547   3.502  69.062  1.00  0.00           H  
HETATM   21  H   UNK     1      16.525   6.625  67.109  1.00  0.00           H  
HETATM   22  H   UNK     1      16.426   7.087  68.941  1.00  0.00           H  
HETATM   23  H   UNK     1      11.116   2.125  68.663  1.00  0.00           H  
HETATM   24  H   UNK     1      12.419   0.776  68.680  1.00  0.00           H  
HETATM   25  H   UNK     1      15.016   4.568  68.556  1.00  0.00           H  
HETATM   26  H   UNK     1      16.718   4.493  67.697  1.00  0.00           H  
HETATM   27  H   UNK     1      11.318   2.390  70.958  1.00  0.00           H  
HETATM   28  H   UNK     1      12.532   0.931  70.950  1.00  0.00           H  
HETATM   29  H   UNK     1      16.058   4.248  70.597  1.00  0.00           H  
HETATM   30  H   UNK     1      17.651   3.990  69.758  1.00  0.00           H  
HETATM   31  H   UNK     1      14.320   2.259  71.385  1.00  0.00           H  
HETATM   32  H   UNK     1      13.784   3.553  70.159  1.00  0.00           H  
HETATM   33  H   UNK     1      13.076   3.552  71.880  1.00  0.00           H  
HETATM   34  H   UNK     1      16.301   6.772  70.536  1.00  0.00           H  
HETATM   35  H   UNK     1      17.846   6.041  71.273  1.00  0.00           H  
HETATM   36  H   UNK     1      17.846   6.631  69.507  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15                                            
CONECT    3    2    5   16                                            
CONECT    4    6    1   17   18                                       
CONECT    5    3    7   19   20                                       
CONECT    6    4    8   21   22                                       
CONECT    7    5    9   23   24                                       
CONECT    8    6   10   25   26                                       
CONECT    9    7   11   27   28                                       
CONECT   10    8   12   29   30                                       
CONECT   11    9   31   32   33                                       
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    3                                                      
CONECT   17    4                                                      
CONECT   18    4                                                      
CONECT   19    5                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-13 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      42.406  32.198  49.218  1.00  0.00           C  
HETATM    2  C   UNK     1      41.298  31.413  48.378  1.00  0.00           C  
HETATM    3  C   UNK     1      40.464  32.182  47.334  1.00  0.00           C  
HETATM    4  C   UNK     1      42.330  32.018  50.709  1.00  0.00           C  
HETATM    5  C   UNK     1      40.128  31.534  45.966  1.00  0.00           C  
HETATM    6  C   UNK     1      41.276  30.921  51.134  1.00  0.00           C  
HETATM    7  C   UNK     1      38.593  31.275  45.881  1.00  0.00           C  
HETATM    8  C   UNK     1      40.086  31.590  51.784  1.00  0.00           C  
HETATM    9  C   UNK     1      37.870  31.701  44.593  1.00  0.00           C  
HETATM   10  C   UNK     1      40.321  33.096  52.020  1.00  0.00           C  
HETATM   11  C   UNK     1      38.697  32.450  43.501  1.00  0.00           C  
HETATM   12  C   UNK     1      39.992  33.539  53.438  1.00  0.00           C  
HETATM   13  H   UNK     1      43.431  31.838  48.871  1.00  0.00           H  
HETATM   14  H   UNK     1      42.222  33.306  49.024  1.00  0.00           H  
HETATM   15  H   UNK     1      40.565  30.967  49.129  1.00  0.00           H  
HETATM   16  H   UNK     1      41.902  30.674  47.754  1.00  0.00           H  
HETATM   17  H   UNK     1      41.030  33.146  47.110  1.00  0.00           H  
HETATM   18  H   UNK     1      39.444  32.269  47.835  1.00  0.00           H  
HETATM   19  H   UNK     1      43.357  31.705  51.092  1.00  0.00           H  
HETATM   20  H   UNK     1      41.997  33.010  51.160  1.00  0.00           H  
HETATM   21  H   UNK     1      40.688  30.546  45.865  1.00  0.00           H  
HETATM   22  H   UNK     1      40.444  32.236  45.125  1.00  0.00           H  
HETATM   23  H   UNK     1      40.931  30.347  50.212  1.00  0.00           H  
HETATM   24  H   UNK     1      41.756  30.199  51.874  1.00  0.00           H  
HETATM   25  H   UNK     1      38.046  30.803  46.713  1.00  0.00           H  
HETATM   26  H   UNK     1      39.178  31.462  51.107  1.00  0.00           H  
HETATM   27  H   UNK     1      39.921  31.099  52.800  1.00  0.00           H  
HETATM   28  H   UNK     1      36.801  31.484  44.445  1.00  0.00           H  
HETATM   29  H   UNK     1      41.417  33.329  51.813  1.00  0.00           H  
HETATM   30  H   UNK     1      39.623  33.661  51.318  1.00  0.00           H  
HETATM   31  H   UNK     1      39.210  31.690  42.824  1.00  0.00           H  
HETATM   32  H   UNK     1      38.000  33.104  42.879  1.00  0.00           H  
HETATM   33  H   UNK     1      39.485  33.104  44.003  1.00  0.00           H  
HETATM   34  H   UNK     1      38.861  33.581  53.572  1.00  0.00           H  
HETATM   35  H   UNK     1      40.435  32.796  54.181  1.00  0.00           H  
HETATM   36  H   UNK     1      40.435  34.573  53.625  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25                                            
CONECT    8    6   10   26   27                                       
CONECT    9   11    7   28                                            
CONECT   10    8   12   29   30                                       
CONECT   11    9   31   32   33                                       
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    8                                                      
CONECT   27    8                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-14 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      19.352  28.429  44.247  1.00  0.00           C  
HETATM    2  C   UNK     1      20.266  27.253  44.068  1.00  0.00           C  
HETATM    3  C   UNK     1      19.698  26.177  43.096  1.00  0.00           C  
HETATM    4  C   UNK     1      19.673  29.722  43.619  1.00  0.00           C  
HETATM    5  C   UNK     1      18.539  26.734  42.228  1.00  0.00           C  
HETATM    6  C   UNK     1      18.629  30.399  42.684  1.00  0.00           C  
HETATM    7  C   UNK     1      18.325  26.028  40.864  1.00  0.00           C  
HETATM    8  C   UNK     1      19.020  30.815  41.314  1.00  0.00           C  
HETATM    9  C   UNK     1      19.474  25.011  40.589  1.00  0.00           C  
HETATM   10  C   UNK     1      20.429  30.390  41.139  1.00  0.00           C  
HETATM   11  C   UNK     1      20.437  25.406  39.514  1.00  0.00           C  
HETATM   12  C   UNK     1      20.722  29.483  39.905  1.00  0.00           C  
HETATM   13  H   UNK     1      19.278  28.618  45.369  1.00  0.00           H  
HETATM   14  H   UNK     1      18.404  28.105  43.703  1.00  0.00           H  
HETATM   15  H   UNK     1      20.436  26.768  45.085  1.00  0.00           H  
HETATM   16  H   UNK     1      21.235  27.644  43.612  1.00  0.00           H  
HETATM   17  H   UNK     1      19.311  25.296  43.707  1.00  0.00           H  
HETATM   18  H   UNK     1      20.539  25.855  42.396  1.00  0.00           H  
HETATM   19  H   UNK     1      20.618  29.565  43.002  1.00  0.00           H  
HETATM   20  H   UNK     1      19.746  30.438  44.503  1.00  0.00           H  
HETATM   21  H   UNK     1      18.752  27.835  42.024  1.00  0.00           H  
HETATM   22  H   UNK     1      17.586  26.551  42.827  1.00  0.00           H  
HETATM   23  H   UNK     1      18.265  31.337  43.222  1.00  0.00           H  
HETATM   24  H   UNK     1      17.866  29.572  42.500  1.00  0.00           H  
HETATM   25  H   UNK     1      18.309  26.810  40.035  1.00  0.00           H  
HETATM   26  H   UNK     1      17.333  25.466  40.891  1.00  0.00           H  
HETATM   27  H   UNK     1      18.932  31.947  41.204  1.00  0.00           H  
HETATM   28  H   UNK     1      18.343  30.344  40.527  1.00  0.00           H  
HETATM   29  H   UNK     1      19.571  24.067  41.147  1.00  0.00           H  
HETATM   30  H   UNK     1      21.221  30.696  41.840  1.00  0.00           H  
HETATM   31  H   UNK     1      20.304  26.360  38.979  1.00  0.00           H  
HETATM   32  H   UNK     1      21.278  24.743  39.257  1.00  0.00           H  
HETATM   33  H   UNK     1      19.904  29.197  39.225  1.00  0.00           H  
HETATM   34  H   UNK     1      21.747  29.129  39.713  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9   11    7   29                                            
CONECT   10   12    8   30                                            
CONECT   11    9   31   32                                            
CONECT   12   10   33   34                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-15 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      17.520  19.489  63.216  1.00  0.00           C  
HETATM    2  C   UNK     1      17.399  20.102  61.820  1.00  0.00           C  
HETATM    3  C   UNK     1      15.972  20.080  61.237  1.00  0.00           C  
HETATM    4  C   UNK     1      18.825  18.746  63.392  1.00  0.00           C  
HETATM    5  C   UNK     1      15.051  18.870  61.613  1.00  0.00           C  
HETATM    6  C   UNK     1      19.206  18.076  62.055  1.00  0.00           C  
HETATM    7  C   UNK     1      14.998  17.756  60.524  1.00  0.00           C  
HETATM    8  C   UNK     1      20.693  18.439  61.655  1.00  0.00           C  
HETATM    9  C   UNK     1      15.942  18.046  59.378  1.00  0.00           C  
HETATM   10  C   UNK     1      21.821  17.547  62.058  1.00  0.00           C  
HETATM   11  C   UNK     1      17.149  17.079  59.079  1.00  0.00           C  
HETATM   12  C   UNK     1      21.416  16.402  63.011  1.00  0.00           C  
HETATM   13  H   UNK     1      17.462  20.323  63.991  1.00  0.00           H  
HETATM   14  H   UNK     1      16.667  18.744  63.350  1.00  0.00           H  
HETATM   15  H   UNK     1      18.081  19.522  61.115  1.00  0.00           H  
HETATM   16  H   UNK     1      17.694  21.199  61.919  1.00  0.00           H  
HETATM   17  H   UNK     1      16.068  20.096  60.102  1.00  0.00           H  
HETATM   18  H   UNK     1      15.459  20.987  61.699  1.00  0.00           H  
HETATM   19  H   UNK     1      18.706  17.950  64.199  1.00  0.00           H  
HETATM   20  H   UNK     1      19.644  19.475  63.705  1.00  0.00           H  
HETATM   21  H   UNK     1      13.993  19.261  61.778  1.00  0.00           H  
HETATM   22  H   UNK     1      15.493  18.395  62.550  1.00  0.00           H  
HETATM   23  H   UNK     1      18.499  18.440  61.239  1.00  0.00           H  
HETATM   24  H   UNK     1      19.123  16.945  62.174  1.00  0.00           H  
HETATM   25  H   UNK     1      13.935  17.688  60.117  1.00  0.00           H  
HETATM   26  H   UNK     1      15.316  16.773  61.006  1.00  0.00           H  
HETATM   27  H   UNK     1      20.719  18.506  60.517  1.00  0.00           H  
HETATM   28  H   UNK     1      20.895  19.393  62.245  1.00  0.00           H  
HETATM   29  H   UNK     1      15.785  18.937  58.750  1.00  0.00           H  
HETATM   30  H   UNK     1      22.266  17.087  61.115  1.00  0.00           H  
HETATM   31  H   UNK     1      22.564  18.198  62.626  1.00  0.00           H  
HETATM   32  H   UNK     1      17.309  16.187  59.706  1.00  0.00           H  
HETATM   33  H   UNK     1      17.833  17.295  58.244  1.00  0.00           H  
HETATM   34  H   UNK     1      20.279  16.337  63.066  1.00  0.00           H  
HETATM   35  H   UNK     1      21.835  15.417  62.620  1.00  0.00           H  
HETATM   36  H   UNK     1      21.835  16.608  64.051  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9   11    7   29                                            
CONECT   10    8   12   30   31                                       
CONECT   11    9   32   33                                            
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-16 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       3.859  23.883  62.440  1.00  0.00           C  
HETATM    2  C   UNK     1       4.789  25.154  62.412  1.00  0.00           C  
HETATM    3  C   UNK     1       6.281  24.847  62.351  1.00  0.00           C  
HETATM    4  C   UNK     1       4.464  22.541  62.236  1.00  0.00           C  
HETATM    5  C   UNK     1       7.044  25.139  61.021  1.00  0.00           C  
HETATM    6  C   UNK     1       4.568  21.716  63.559  1.00  0.00           C  
HETATM    7  C   UNK     1       6.137  25.547  59.874  1.00  0.00           C  
HETATM    8  C   UNK     1       5.965  21.174  63.743  1.00  0.00           C  
HETATM    9  C   UNK     1       6.412  24.736  58.562  1.00  0.00           C  
HETATM   10  C   UNK     1       6.407  21.335  65.205  1.00  0.00           C  
HETATM   11  C   UNK     1       7.569  23.731  58.663  1.00  0.00           C  
HETATM   12  C   UNK     1       5.427  22.051  66.171  1.00  0.00           C  
HETATM   13  H   UNK     1       3.077  24.024  61.623  1.00  0.00           H  
HETATM   14  H   UNK     1       3.477  23.849  63.514  1.00  0.00           H  
HETATM   15  H   UNK     1       4.589  25.762  63.355  1.00  0.00           H  
HETATM   16  H   UNK     1       4.536  25.719  61.454  1.00  0.00           H  
HETATM   17  H   UNK     1       6.406  23.737  62.575  1.00  0.00           H  
HETATM   18  H   UNK     1       6.746  25.565  63.105  1.00  0.00           H  
HETATM   19  H   UNK     1       3.820  21.961  61.495  1.00  0.00           H  
HETATM   20  H   UNK     1       5.523  22.697  61.845  1.00  0.00           H  
HETATM   21  H   UNK     1       7.609  24.197  60.716  1.00  0.00           H  
HETATM   22  H   UNK     1       7.740  26.019  61.223  1.00  0.00           H  
HETATM   23  H   UNK     1       4.308  22.389  64.441  1.00  0.00           H  
HETATM   24  H   UNK     1       3.840  20.840  63.502  1.00  0.00           H  
HETATM   25  H   UNK     1       6.299  26.654  59.658  1.00  0.00           H  
HETATM   26  H   UNK     1       5.064  25.328  60.192  1.00  0.00           H  
HETATM   27  H   UNK     1       5.980  20.069  63.464  1.00  0.00           H  
HETATM   28  H   UNK     1       6.680  21.755  63.072  1.00  0.00           H  
HETATM   29  H   UNK     1       6.655  25.477  57.730  1.00  0.00           H  
HETATM   30  H   UNK     1       5.471  24.127  58.355  1.00  0.00           H  
HETATM   31  H   UNK     1       7.382  20.957  65.554  1.00  0.00           H  
HETATM   32  H   UNK     1       7.155  22.670  58.627  1.00  0.00           H  
HETATM   33  H   UNK     1       8.286  23.889  57.791  1.00  0.00           H  
HETATM   34  H   UNK     1       8.124  23.889  59.645  1.00  0.00           H  
HETATM   35  H   UNK     1       4.458  22.420  65.799  1.00  0.00           H  
HETATM   36  H   UNK     1       5.699  22.190  67.230  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10    8   12   31                                            
CONECT   11    9   32   33   34                                       
CONECT   12   10   35   36                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-17 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      25.120  33.302  35.398  1.00  0.00           C  
HETATM    2  C   UNK     1      23.588  33.147  35.348  1.00  0.00           C  
HETATM    3  C   UNK     1      22.776  33.477  36.661  1.00  0.00           C  
HETATM    4  C   UNK     1      25.899  31.989  35.618  1.00  0.00           C  
HETATM    5  C   UNK     1      23.479  34.248  37.812  1.00  0.00           C  
HETATM    6  C   UNK     1      26.804  31.655  34.375  1.00  0.00           C  
HETATM    7  C   UNK     1      23.573  33.325  39.020  1.00  0.00           C  
HETATM    8  C   UNK     1      26.996  32.761  33.276  1.00  0.00           C  
HETATM    9  C   UNK     1      24.747  33.591  39.960  1.00  0.00           C  
HETATM   10  C   UNK     1      28.416  32.884  32.735  1.00  0.00           C  
HETATM   11  C   UNK     1      25.899  34.546  39.539  1.00  0.00           C  
HETATM   12  C   UNK     1      29.460  31.813  33.250  1.00  0.00           C  
HETATM   13  H   UNK     1      25.463  33.756  34.410  1.00  0.00           H  
HETATM   14  H   UNK     1      25.346  33.962  36.300  1.00  0.00           H  
HETATM   15  H   UNK     1      23.078  32.818  34.429  1.00  0.00           H  
HETATM   16  H   UNK     1      21.725  33.165  36.760  1.00  0.00           H  
HETATM   17  H   UNK     1      25.157  31.138  35.778  1.00  0.00           H  
HETATM   18  H   UNK     1      26.568  32.113  36.532  1.00  0.00           H  
HETATM   19  H   UNK     1      24.525  34.561  37.484  1.00  0.00           H  
HETATM   20  H   UNK     1      22.884  35.183  38.079  1.00  0.00           H  
HETATM   21  H   UNK     1      26.350  30.743  33.862  1.00  0.00           H  
HETATM   22  H   UNK     1      27.846  31.511  34.816  1.00  0.00           H  
HETATM   23  H   UNK     1      22.844  32.520  39.204  1.00  0.00           H  
HETATM   24  H   UNK     1      26.700  33.765  33.728  1.00  0.00           H  
HETATM   25  H   UNK     1      26.342  32.454  32.395  1.00  0.00           H  
HETATM   26  H   UNK     1      24.778  33.101  40.946  1.00  0.00           H  
HETATM   27  H   UNK     1      28.700  33.676  32.024  1.00  0.00           H  
HETATM   28  H   UNK     1      26.801  33.932  39.210  1.00  0.00           H  
HETATM   29  H   UNK     1      25.551  35.203  38.675  1.00  0.00           H  
HETATM   30  H   UNK     1      26.189  35.203  40.424  1.00  0.00           H  
HETATM   31  H   UNK     1      29.144  31.033  33.961  1.00  0.00           H  
HETATM   32  H   UNK     1      30.503  31.846  32.897  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    1    3   15                                            
CONECT    3    2    5   16                                            
CONECT    4    6    1   17   18                                       
CONECT    5    3    7   19   20                                       
CONECT    6    8    4   21   22                                       
CONECT    7    5    9   23                                            
CONECT    8   10    6   24   25                                       
CONECT    9    7   11   26                                            
CONECT   10   12    8   27                                            
CONECT   11    9   28   29   30                                       
CONECT   12   10   31   32                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    3                                                      
CONECT   17    4                                                      
CONECT   18    4                                                      
CONECT   19    5                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    8                                                      
CONECT   25    8                                                      
CONECT   26    9                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   11                                                      
CONECT   31   12                                                      
CONECT   32   12                                                      
MASTER        0    0    0    0    0    0    0    0   32    0   32    0
END
COMPND    Dodecane-18 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      25.541   8.265  30.673  1.00  0.00           C  
HETATM    2  C   UNK     1      26.790   9.093  30.339  1.00  0.00           C  
HETATM    3  C   UNK     1      26.674  10.627  30.449  1.00  0.00           C  
HETATM    4  C   UNK     1      24.922   7.544  29.465  1.00  0.00           C  
HETATM    5  C   UNK     1      26.844  11.431  31.725  1.00  0.00           C  
HETATM    6  C   UNK     1      25.653   7.780  28.113  1.00  0.00           C  
HETATM    7  C   UNK     1      27.247  10.647  33.036  1.00  0.00           C  
HETATM    8  C   UNK     1      26.011   6.439  27.444  1.00  0.00           C  
HETATM    9  C   UNK     1      26.153  10.676  34.148  1.00  0.00           C  
HETATM   10  C   UNK     1      25.488   5.168  28.182  1.00  0.00           C  
HETATM   11  C   UNK     1      24.758  11.197  33.780  1.00  0.00           C  
HETATM   12  C   UNK     1      26.471   4.125  28.865  1.00  0.00           C  
HETATM   13  H   UNK     1      24.755   8.965  31.113  1.00  0.00           H  
HETATM   14  H   UNK     1      25.870   7.456  31.406  1.00  0.00           H  
HETATM   15  H   UNK     1      27.084   8.848  29.265  1.00  0.00           H  
HETATM   16  H   UNK     1      27.555   8.800  31.131  1.00  0.00           H  
HETATM   17  H   UNK     1      26.450  11.185  29.526  1.00  0.00           H  
HETATM   18  H   UNK     1      23.846   7.903  29.353  1.00  0.00           H  
HETATM   19  H   UNK     1      25.008   6.429  29.683  1.00  0.00           H  
HETATM   20  H   UNK     1      26.692  12.522  31.736  1.00  0.00           H  
HETATM   21  H   UNK     1      26.609   8.371  28.302  1.00  0.00           H  
HETATM   22  H   UNK     1      24.959   8.361  27.419  1.00  0.00           H  
HETATM   23  H   UNK     1      27.447   9.560  32.757  1.00  0.00           H  
HETATM   24  H   UNK     1      28.168  11.165  33.463  1.00  0.00           H  
HETATM   25  H   UNK     1      25.574   6.441  26.392  1.00  0.00           H  
HETATM   26  H   UNK     1      27.149   6.370  27.464  1.00  0.00           H  
HETATM   27  H   UNK     1      26.376  10.332  35.170  1.00  0.00           H  
HETATM   28  H   UNK     1      24.402   4.989  28.230  1.00  0.00           H  
HETATM   29  H   UNK     1      24.551  11.537  32.753  1.00  0.00           H  
HETATM   30  H   UNK     1      23.964  11.230  34.542  1.00  0.00           H  
HETATM   31  H   UNK     1      27.559   4.288  28.827  1.00  0.00           H  
HETATM   32  H   UNK     1      26.064   3.239  29.377  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    2    5   17                                            
CONECT    4    6    1   18   19                                       
CONECT    5    3    7   20                                            
CONECT    6    8    4   21   22                                       
CONECT    7    5    9   23   24                                       
CONECT    8    6   10   25   26                                       
CONECT    9    7   11   27                                            
CONECT   10    8   12   28                                            
CONECT   11    9   29   30                                            
CONECT   12   10   31   32                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    4                                                      
CONECT   19    4                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28   10                                                      
CONECT   29   11                                                      
CONECT   30   11                                                      
CONECT   31   12                                                      
CONECT   32   12                                                      
MASTER        0    0    0    0    0    0    0    0   32    0   32    0
END
COMPND    Dodecane-19 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       1.357  37.070  30.871  1.00  0.00           C  
HETATM    2  C   UNK     1       2.219  36.288  29.895  1.00  0.00           C  
HETATM    3  C   UNK     1       1.556  35.636  28.618  1.00  0.00           C  
HETATM    4  C   UNK     1       1.620  38.566  30.762  1.00  0.00           C  
HETATM    5  C   UNK     1       1.196  34.177  28.693  1.00  0.00           C  
HETATM    6  C   UNK     1       2.839  39.062  30.008  1.00  0.00           C  
HETATM    7  C   UNK     1      -0.348  33.984  28.604  1.00  0.00           C  
HETATM    8  C   UNK     1       3.547  40.209  30.724  1.00  0.00           C  
HETATM    9  C   UNK     1      -0.885  33.407  27.270  1.00  0.00           C  
HETATM   10  C   UNK     1       2.655  40.937  31.779  1.00  0.00           C  
HETATM   11  C   UNK     1       0.220  33.115  26.233  1.00  0.00           C  
HETATM   12  C   UNK     1       2.426  42.416  31.321  1.00  0.00           C  
HETATM   13  H   UNK     1       0.258  36.868  30.641  1.00  0.00           H  
HETATM   14  H   UNK     1       1.614  36.734  31.929  1.00  0.00           H  
HETATM   15  H   UNK     1       2.703  35.441  30.486  1.00  0.00           H  
HETATM   16  H   UNK     1       2.915  37.079  29.460  1.00  0.00           H  
HETATM   17  H   UNK     1       2.285  35.764  27.751  1.00  0.00           H  
HETATM   18  H   UNK     1       0.559  36.176  28.500  1.00  0.00           H  
HETATM   19  H   UNK     1       1.705  38.965  31.826  1.00  0.00           H  
HETATM   20  H   UNK     1       0.748  38.943  30.132  1.00  0.00           H  
HETATM   21  H   UNK     1       1.570  33.749  29.681  1.00  0.00           H  
HETATM   22  H   UNK     1       1.683  33.634  27.816  1.00  0.00           H  
HETATM   23  H   UNK     1       2.509  39.423  28.978  1.00  0.00           H  
HETATM   24  H   UNK     1       3.576  38.195  29.935  1.00  0.00           H  
HETATM   25  H   UNK     1      -0.836  35.001  28.766  1.00  0.00           H  
HETATM   26  H   UNK     1      -0.607  33.210  29.400  1.00  0.00           H  
HETATM   27  H   UNK     1       4.464  39.791  31.255  1.00  0.00           H  
HETATM   28  H   UNK     1       3.819  40.980  29.929  1.00  0.00           H  
HETATM   29  H   UNK     1      -1.612  34.160  26.819  1.00  0.00           H  
HETATM   30  H   UNK     1      -1.385  32.412  27.513  1.00  0.00           H  
HETATM   31  H   UNK     1       1.651  40.403  31.864  1.00  0.00           H  
HETATM   32  H   UNK     1       3.172  40.924  32.795  1.00  0.00           H  
HETATM   33  H   UNK     1       0.345  31.988  26.116  1.00  0.00           H  
HETATM   34  H   UNK     1      -0.071  33.572  25.229  1.00  0.00           H  
HETATM   35  H   UNK     1       1.203  33.571  26.587  1.00  0.00           H  
HETATM   36  H   UNK     1       1.307  42.626  31.256  1.00  0.00           H  
HETATM   37  H   UNK     1       2.902  43.126  32.075  1.00  0.00           H  
HETATM   38  H   UNK     1       2.901  42.575  30.297  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10    8   12   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-20 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      20.281  43.468  69.910  1.00  0.00           C  
HETATM    2  C   UNK     1      19.351  43.050  71.064  1.00  0.00           C  
HETATM    3  C   UNK     1      19.665  41.592  71.384  1.00  0.00           C  
HETATM    4  C   UNK     1      21.114  42.350  69.149  1.00  0.00           C  
HETATM    5  C   UNK     1      18.548  40.618  71.213  1.00  0.00           C  
HETATM    6  C   UNK     1      20.892  42.404  67.636  1.00  0.00           C  
HETATM    7  C   UNK     1      17.303  41.200  70.563  1.00  0.00           C  
HETATM    8  C   UNK     1      22.112  42.651  66.728  1.00  0.00           C  
HETATM    9  C   UNK     1      15.982  40.697  71.196  1.00  0.00           C  
HETATM   10  C   UNK     1      23.368  42.619  67.561  1.00  0.00           C  
HETATM   11  C   UNK     1      16.064  39.830  72.479  1.00  0.00           C  
HETATM   12  C   UNK     1      24.100  44.020  67.547  1.00  0.00           C  
HETATM   13  H   UNK     1      21.033  44.210  70.339  1.00  0.00           H  
HETATM   14  H   UNK     1      19.569  43.867  69.115  1.00  0.00           H  
HETATM   15  H   UNK     1      19.545  43.702  71.978  1.00  0.00           H  
HETATM   16  H   UNK     1      18.257  43.175  70.769  1.00  0.00           H  
HETATM   17  H   UNK     1      20.519  41.264  70.704  1.00  0.00           H  
HETATM   18  H   UNK     1      19.912  41.574  72.497  1.00  0.00           H  
HETATM   19  H   UNK     1      20.791  41.326  69.532  1.00  0.00           H  
HETATM   20  H   UNK     1      22.220  42.535  69.351  1.00  0.00           H  
HETATM   21  H   UNK     1      18.261  40.219  72.242  1.00  0.00           H  
HETATM   22  H   UNK     1      18.931  39.803  70.513  1.00  0.00           H  
HETATM   23  H   UNK     1      20.146  43.241  67.433  1.00  0.00           H  
HETATM   24  H   UNK     1      20.548  41.351  67.364  1.00  0.00           H  
HETATM   25  H   UNK     1      17.306  40.914  69.459  1.00  0.00           H  
HETATM   26  H   UNK     1      17.341  42.328  70.718  1.00  0.00           H  
HETATM   27  H   UNK     1      22.013  43.670  66.228  1.00  0.00           H  
HETATM   28  H   UNK     1      22.163  41.840  65.929  1.00  0.00           H  
HETATM   29  H   UNK     1      15.009  40.949  70.747  1.00  0.00           H  
HETATM   30  H   UNK     1      23.096  42.352  68.635  1.00  0.00           H  
HETATM   31  H   UNK     1      24.073  41.839  67.120  1.00  0.00           H  
HETATM   32  H   UNK     1      17.045  39.586  72.917  1.00  0.00           H  
HETATM   33  H   UNK     1      15.141  39.458  72.952  1.00  0.00           H  
HETATM   34  H   UNK     1      23.323  44.854  67.539  1.00  0.00           H  
HETATM   35  H   UNK     1      24.752  44.117  68.477  1.00  0.00           H  
HETATM   36  H   UNK     1      24.752  44.098  66.615  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9    7   11   29                                            
CONECT   10    8   12   30   31                                       
CONECT   11    9   32   33                                            
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-21 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      30.762  46.276  61.858  1.00  0.00           C  
HETATM    2  C   UNK     1      29.925  46.483  60.594  1.00  0.00           C  
HETATM    3  C   UNK     1      29.865  45.213  59.711  1.00  0.00           C  
HETATM    4  C   UNK     1      31.443  44.930  61.998  1.00  0.00           C  
HETATM    5  C   UNK     1      30.378  45.417  58.277  1.00  0.00           C  
HETATM    6  C   UNK     1      32.968  45.054  61.926  1.00  0.00           C  
HETATM    7  C   UNK     1      29.563  44.852  57.089  1.00  0.00           C  
HETATM    8  C   UNK     1      33.574  44.373  60.622  1.00  0.00           C  
HETATM    9  C   UNK     1      28.328  43.953  57.317  1.00  0.00           C  
HETATM   10  C   UNK     1      34.440  43.163  60.944  1.00  0.00           C  
HETATM   11  C   UNK     1      28.717  42.482  57.114  1.00  0.00           C  
HETATM   12  C   UNK     1      35.864  43.127  60.371  1.00  0.00           C  
HETATM   13  H   UNK     1      31.571  47.078  61.874  1.00  0.00           H  
HETATM   14  H   UNK     1      30.024  46.335  62.724  1.00  0.00           H  
HETATM   15  H   UNK     1      30.384  47.331  59.985  1.00  0.00           H  
HETATM   16  H   UNK     1      28.861  46.732  60.919  1.00  0.00           H  
HETATM   17  H   UNK     1      28.780  44.867  59.656  1.00  0.00           H  
HETATM   18  H   UNK     1      30.550  44.443  60.198  1.00  0.00           H  
HETATM   19  H   UNK     1      31.157  44.474  63.003  1.00  0.00           H  
HETATM   20  H   UNK     1      31.101  44.268  61.135  1.00  0.00           H  
HETATM   21  H   UNK     1      31.320  45.960  58.097  1.00  0.00           H  
HETATM   22  H   UNK     1      33.419  44.550  62.844  1.00  0.00           H  
HETATM   23  H   UNK     1      33.223  46.164  61.889  1.00  0.00           H  
HETATM   24  H   UNK     1      29.870  45.096  56.059  1.00  0.00           H  
HETATM   25  H   UNK     1      34.210  45.142  60.071  1.00  0.00           H  
HETATM   26  H   UNK     1      32.702  44.015  59.981  1.00  0.00           H  
HETATM   27  H   UNK     1      27.942  44.101  58.380  1.00  0.00           H  
HETATM   28  H   UNK     1      27.512  44.235  56.572  1.00  0.00           H  
HETATM   29  H   UNK     1      34.057  42.340  61.568  1.00  0.00           H  
HETATM   30  H   UNK     1      27.774  41.847  57.027  1.00  0.00           H  
HETATM   31  H   UNK     1      29.333  42.380  56.161  1.00  0.00           H  
HETATM   32  H   UNK     1      29.333  42.126  58.005  1.00  0.00           H  
HETATM   33  H   UNK     1      36.228  43.960  59.749  1.00  0.00           H  
HETATM   34  H   UNK     1      36.521  42.269  60.581  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21                                            
CONECT    6    8    4   22   23                                       
CONECT    7    9    5   24                                            
CONECT    8   10    6   25   26                                       
CONECT    9    7   11   27   28                                       
CONECT   10   12    8   29                                            
CONECT   11    9   30   31   32                                       
CONECT   12   10   33   34                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    6                                                      
CONECT   23    6                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   11                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-22 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      24.600  30.463  60.170  1.00  0.00           C  
HETATM    2  C   UNK     1      24.747  32.016  60.083  1.00  0.00           C  
HETATM    3  C   UNK     1      24.932  32.738  61.444  1.00  0.00           C  
HETATM    4  C   UNK     1      23.289  29.944  59.589  1.00  0.00           C  
HETATM    5  C   UNK     1      26.355  33.259  61.635  1.00  0.00           C  
HETATM    6  C   UNK     1      22.483  29.316  60.726  1.00  0.00           C  
HETATM    7  C   UNK     1      27.354  32.528  60.727  1.00  0.00           C  
HETATM    8  C   UNK     1      21.221  30.049  61.012  1.00  0.00           C  
HETATM    9  C   UNK     1      28.490  33.299  60.013  1.00  0.00           C  
HETATM   10  C   UNK     1      20.152  28.981  61.325  1.00  0.00           C  
HETATM   11  C   UNK     1      28.717  34.727  60.505  1.00  0.00           C  
HETATM   12  C   UNK     1      20.606  27.588  60.908  1.00  0.00           C  
HETATM   13  H   UNK     1      24.656  30.156  61.266  1.00  0.00           H  
HETATM   14  H   UNK     1      25.444  30.011  59.551  1.00  0.00           H  
HETATM   15  H   UNK     1      25.655  32.249  59.433  1.00  0.00           H  
HETATM   16  H   UNK     1      23.766  32.403  59.649  1.00  0.00           H  
HETATM   17  H   UNK     1      24.210  33.619  61.493  1.00  0.00           H  
HETATM   18  H   UNK     1      24.724  31.982  62.271  1.00  0.00           H  
HETATM   19  H   UNK     1      22.701  30.805  59.129  1.00  0.00           H  
HETATM   20  H   UNK     1      23.494  29.171  58.777  1.00  0.00           H  
HETATM   21  H   UNK     1      26.662  33.104  62.722  1.00  0.00           H  
HETATM   22  H   UNK     1      26.368  34.365  61.359  1.00  0.00           H  
HETATM   23  H   UNK     1      22.225  28.243  60.441  1.00  0.00           H  
HETATM   24  H   UNK     1      23.126  29.360  61.667  1.00  0.00           H  
HETATM   25  H   UNK     1      26.741  32.023  59.910  1.00  0.00           H  
HETATM   26  H   UNK     1      27.922  31.866  61.461  1.00  0.00           H  
HETATM   27  H   UNK     1      21.361  30.740  61.908  1.00  0.00           H  
HETATM   28  H   UNK     1      20.910  30.694  60.124  1.00  0.00           H  
HETATM   29  H   UNK     1      29.092  32.850  59.207  1.00  0.00           H  
HETATM   30  H   UNK     1      19.195  29.240  60.763  1.00  0.00           H  
HETATM   31  H   UNK     1      19.977  28.974  62.451  1.00  0.00           H  
HETATM   32  H   UNK     1      28.092  35.137  61.314  1.00  0.00           H  
HETATM   33  H   UNK     1      29.506  35.347  60.051  1.00  0.00           H  
HETATM   34  H   UNK     1      19.693  26.933  60.712  1.00  0.00           H  
HETATM   35  H   UNK     1      21.232  27.661  59.958  1.00  0.00           H  
HETATM   36  H   UNK     1      21.232  27.127  61.742  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9   11    7   29                                            
CONECT   10   12    8   30   31                                       
CONECT   11    9   32   33                                            
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-23 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      30.716  30.571  55.939  1.00  0.00           C  
HETATM    2  C   UNK     1      29.884  29.995  54.745  1.00  0.00           C  
HETATM    3  C   UNK     1      29.606  28.446  54.735  1.00  0.00           C  
HETATM    4  C   UNK     1      32.232  30.568  55.640  1.00  0.00           C  
HETATM    5  C   UNK     1      28.124  28.084  54.989  1.00  0.00           C  
HETATM    6  C   UNK     1      32.680  30.546  54.155  1.00  0.00           C  
HETATM    7  C   UNK     1      28.061  27.154  56.189  1.00  0.00           C  
HETATM    8  C   UNK     1      33.551  31.741  53.724  1.00  0.00           C  
HETATM    9  C   UNK     1      27.255  27.602  57.434  1.00  0.00           C  
HETATM   10  C   UNK     1      32.853  32.782  52.849  1.00  0.00           C  
HETATM   11  C   UNK     1      26.348  28.757  57.111  1.00  0.00           C  
HETATM   12  C   UNK     1      31.649  32.272  52.004  1.00  0.00           C  
HETATM   13  H   UNK     1      30.382  31.643  56.138  1.00  0.00           H  
HETATM   14  H   UNK     1      30.534  29.908  56.848  1.00  0.00           H  
HETATM   15  H   UNK     1      30.444  30.248  53.784  1.00  0.00           H  
HETATM   16  H   UNK     1      28.855  30.475  54.848  1.00  0.00           H  
HETATM   17  H   UNK     1      29.909  28.031  53.718  1.00  0.00           H  
HETATM   18  H   UNK     1      30.213  27.991  55.586  1.00  0.00           H  
HETATM   19  H   UNK     1      32.675  29.645  56.142  1.00  0.00           H  
HETATM   20  H   UNK     1      32.602  31.571  56.035  1.00  0.00           H  
HETATM   21  H   UNK     1      27.527  29.031  55.203  1.00  0.00           H  
HETATM   22  H   UNK     1      27.681  27.572  54.072  1.00  0.00           H  
HETATM   23  H   UNK     1      31.745  30.536  53.502  1.00  0.00           H  
HETATM   24  H   UNK     1      33.327  29.616  54.029  1.00  0.00           H  
HETATM   25  H   UNK     1      27.606  26.173  55.830  1.00  0.00           H  
HETATM   26  H   UNK     1      29.138  27.105  56.559  1.00  0.00           H  
HETATM   27  H   UNK     1      34.443  31.334  53.142  1.00  0.00           H  
HETATM   28  H   UNK     1      33.838  32.282  54.686  1.00  0.00           H  
HETATM   29  H   UNK     1      26.626  26.727  57.804  1.00  0.00           H  
HETATM   30  H   UNK     1      27.991  27.937  58.238  1.00  0.00           H  
HETATM   31  H   UNK     1      33.183  33.833  52.817  1.00  0.00           H  
HETATM   32  H   UNK     1      25.261  28.424  57.204  1.00  0.00           H  
HETATM   33  H   UNK     1      26.547  29.612  57.838  1.00  0.00           H  
HETATM   34  H   UNK     1      26.547  29.109  56.045  1.00  0.00           H  
HETATM   35  H   UNK     1      31.346  31.214  52.060  1.00  0.00           H  
HETATM   36  H   UNK     1      31.100  32.968  51.351  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9    7   11   29   30                                       
CONECT   10   12    8   31                                            
CONECT   11    9   32   33   34                                       
CONECT   12   10   35   36                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-24 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      13.672  44.340  33.993  1.00  0.00           C  
HETATM    2  C   UNK     1      13.760  42.813  34.234  1.00  0.00           C  
HETATM    3  C   UNK     1      12.484  42.062  33.919  1.00  0.00           C  
HETATM    4  C   UNK     1      12.362  44.874  33.420  1.00  0.00           C  
HETATM    5  C   UNK     1      12.727  40.934  32.907  1.00  0.00           C  
HETATM    6  C   UNK     1      11.728  45.972  34.268  1.00  0.00           C  
HETATM    7  C   UNK     1      13.054  39.511  33.427  1.00  0.00           C  
HETATM    8  C   UNK     1      10.251  45.823  34.517  1.00  0.00           C  
HETATM    9  C   UNK     1      13.345  39.242  34.953  1.00  0.00           C  
HETATM   10  C   UNK     1       9.393  46.860  33.683  1.00  0.00           C  
HETATM   11  C   UNK     1      12.285  38.343  35.618  1.00  0.00           C  
HETATM   12  C   UNK     1      10.197  47.797  32.806  1.00  0.00           C  
HETATM   13  H   UNK     1      14.505  44.623  33.268  1.00  0.00           H  
HETATM   14  H   UNK     1      13.757  44.810  35.028  1.00  0.00           H  
HETATM   15  H   UNK     1      14.017  42.638  35.331  1.00  0.00           H  
HETATM   16  H   UNK     1      14.560  42.414  33.526  1.00  0.00           H  
HETATM   17  H   UNK     1      11.723  42.792  33.484  1.00  0.00           H  
HETATM   18  H   UNK     1      12.096  41.597  34.885  1.00  0.00           H  
HETATM   19  H   UNK     1      12.568  45.295  32.381  1.00  0.00           H  
HETATM   20  H   UNK     1      11.627  44.003  33.396  1.00  0.00           H  
HETATM   21  H   UNK     1      12.669  41.133  31.826  1.00  0.00           H  
HETATM   22  H   UNK     1      12.256  45.985  35.279  1.00  0.00           H  
HETATM   23  H   UNK     1      11.852  46.938  33.676  1.00  0.00           H  
HETATM   24  H   UNK     1      13.084  38.670  32.716  1.00  0.00           H  
HETATM   25  H   UNK     1      10.048  45.988  35.627  1.00  0.00           H  
HETATM   26  H   UNK     1       9.946  44.775  34.189  1.00  0.00           H  
HETATM   27  H   UNK     1      14.362  38.735  35.046  1.00  0.00           H  
HETATM   28  H   UNK     1      13.322  40.249  35.487  1.00  0.00           H  
HETATM   29  H   UNK     1       8.791  47.492  34.417  1.00  0.00           H  
HETATM   30  H   UNK     1       8.743  46.242  32.979  1.00  0.00           H  
HETATM   31  H   UNK     1      12.555  37.248  35.449  1.00  0.00           H  
HETATM   32  H   UNK     1      12.253  38.557  36.737  1.00  0.00           H  
HETATM   33  H   UNK     1      11.264  38.557  35.160  1.00  0.00           H  
HETATM   34  H   UNK     1       9.488  48.449  32.196  1.00  0.00           H  
HETATM   35  H   UNK     1      10.854  48.460  33.460  1.00  0.00           H  
HETATM   36  H   UNK     1      10.853  47.188  32.101  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21                                            
CONECT    6    4    8   22   23                                       
CONECT    7    5    9   24                                            
CONECT    8   10    6   25   26                                       
CONECT    9    7   11   27   28                                       
CONECT   10   12    8   29   30                                       
CONECT   11    9   31   32   33                                       
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    6                                                      
CONECT   23    6                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-25 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      19.947  39.712  40.620  1.00  0.00           C  
HETATM    2  C   UNK     1      20.417  38.900  39.425  1.00  0.00           C  
HETATM    3  C   UNK     1      19.827  37.513  39.347  1.00  0.00           C  
HETATM    4  C   UNK     1      21.169  40.193  41.428  1.00  0.00           C  
HETATM    5  C   UNK     1      19.048  37.522  38.019  1.00  0.00           C  
HETATM    6  C   UNK     1      20.886  40.623  42.911  1.00  0.00           C  
HETATM    7  C   UNK     1      18.918  36.186  37.328  1.00  0.00           C  
HETATM    8  C   UNK     1      21.306  42.054  43.305  1.00  0.00           C  
HETATM    9  C   UNK     1      19.609  35.095  38.197  1.00  0.00           C  
HETATM   10  C   UNK     1      22.297  42.266  44.445  1.00  0.00           C  
HETATM   11  C   UNK     1      18.727  34.047  38.916  1.00  0.00           C  
HETATM   12  C   UNK     1      22.887  41.003  45.111  1.00  0.00           C  
HETATM   13  H   UNK     1      19.353  40.615  40.255  1.00  0.00           H  
HETATM   14  H   UNK     1      19.285  39.064  41.283  1.00  0.00           H  
HETATM   15  H   UNK     1      21.551  38.802  39.482  1.00  0.00           H  
HETATM   16  H   UNK     1      20.067  39.456  38.493  1.00  0.00           H  
HETATM   17  H   UNK     1      19.128  37.319  40.227  1.00  0.00           H  
HETATM   18  H   UNK     1      20.618  36.693  39.391  1.00  0.00           H  
HETATM   19  H   UNK     1      21.929  39.344  41.450  1.00  0.00           H  
HETATM   20  H   UNK     1      21.536  41.135  40.900  1.00  0.00           H  
HETATM   21  H   UNK     1      19.579  38.235  37.306  1.00  0.00           H  
HETATM   22  H   UNK     1      17.985  37.839  38.284  1.00  0.00           H  
HETATM   23  H   UNK     1      19.764  40.530  43.090  1.00  0.00           H  
HETATM   24  H   UNK     1      21.527  39.932  43.552  1.00  0.00           H  
HETATM   25  H   UNK     1      17.815  35.929  37.198  1.00  0.00           H  
HETATM   26  H   UNK     1      19.415  36.234  36.303  1.00  0.00           H  
HETATM   27  H   UNK     1      20.891  42.920  42.765  1.00  0.00           H  
HETATM   28  H   UNK     1      20.706  35.070  38.298  1.00  0.00           H  
HETATM   29  H   UNK     1      22.580  43.277  44.779  1.00  0.00           H  
HETATM   30  H   UNK     1      17.631  34.082  38.808  1.00  0.00           H  
HETATM   31  H   UNK     1      19.195  33.266  39.537  1.00  0.00           H  
HETATM   32  H   UNK     1      22.040  40.329  45.467  1.00  0.00           H  
HETATM   33  H   UNK     1      23.529  40.440  44.355  1.00  0.00           H  
HETATM   34  H   UNK     1      23.529  41.309  46.002  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8    6   10   27                                            
CONECT    9    7   11   28                                            
CONECT   10    8   12   29                                            
CONECT   11    9   30   31                                            
CONECT   12   10   32   33   34                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   11                                                      
CONECT   31   11                                                      
CONECT   32   12                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-26 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      27.865   9.901  63.689  1.00  0.00           C  
HETATM    2  C   UNK     1      28.875  10.887  64.276  1.00  0.00           C  
HETATM    3  C   UNK     1      30.309  10.441  64.231  1.00  0.00           C  
HETATM    4  C   UNK     1      28.369   8.535  63.211  1.00  0.00           C  
HETATM    5  C   UNK     1      31.244  11.179  63.208  1.00  0.00           C  
HETATM    6  C   UNK     1      27.882   7.410  64.127  1.00  0.00           C  
HETATM    7  C   UNK     1      30.829  12.619  62.777  1.00  0.00           C  
HETATM    8  C   UNK     1      26.767   7.663  65.155  1.00  0.00           C  
HETATM    9  C   UNK     1      30.869  12.860  61.264  1.00  0.00           C  
HETATM   10  C   UNK     1      25.499   6.864  64.967  1.00  0.00           C  
HETATM   11  C   UNK     1      30.869  11.654  60.310  1.00  0.00           C  
HETATM   12  C   UNK     1      25.105   5.862  66.042  1.00  0.00           C  
HETATM   13  H   UNK     1      26.799  10.167  63.610  1.00  0.00           H  
HETATM   14  H   UNK     1      28.573  11.856  64.702  1.00  0.00           H  
HETATM   15  H   UNK     1      30.318   9.332  63.969  1.00  0.00           H  
HETATM   16  H   UNK     1      30.733  10.690  65.259  1.00  0.00           H  
HETATM   17  H   UNK     1      27.985   8.346  62.155  1.00  0.00           H  
HETATM   18  H   UNK     1      29.509   8.545  63.231  1.00  0.00           H  
HETATM   19  H   UNK     1      31.293  10.540  62.265  1.00  0.00           H  
HETATM   20  H   UNK     1      32.235  11.309  63.755  1.00  0.00           H  
HETATM   21  H   UNK     1      27.514   6.573  63.446  1.00  0.00           H  
HETATM   22  H   UNK     1      28.792   7.205  64.783  1.00  0.00           H  
HETATM   23  H   UNK     1      31.539  13.359  63.276  1.00  0.00           H  
HETATM   24  H   UNK     1      29.745  12.758  63.102  1.00  0.00           H  
HETATM   25  H   UNK     1      27.183   7.419  66.188  1.00  0.00           H  
HETATM   26  H   UNK     1      26.465   8.754  65.020  1.00  0.00           H  
HETATM   27  H   UNK     1      30.897  13.886  60.864  1.00  0.00           H  
HETATM   28  H   UNK     1      24.873   7.004  64.072  1.00  0.00           H  
HETATM   29  H   UNK     1      30.840  10.630  60.716  1.00  0.00           H  
HETATM   30  H   UNK     1      30.897  11.813  59.220  1.00  0.00           H  
HETATM   31  H   UNK     1      25.740   5.731  66.933  1.00  0.00           H  
HETATM   32  H   UNK     1      24.185   5.266  65.930  1.00  0.00           H  
CONECT    1    4    2   13                                            
CONECT    2    1    3   14                                            
CONECT    3    5    2   15   16                                       
CONECT    4    1    6   17   18                                       
CONECT    5    7    3   19   20                                       
CONECT    6    4    8   21   22                                       
CONECT    7    9    5   23   24                                       
CONECT    8    6   10   25   26                                       
CONECT    9   11    7   27                                            
CONECT   10    8   12   28                                            
CONECT   11    9   29   30                                            
CONECT   12   10   31   32                                            
CONECT   13    1                                                      
CONECT   14    2                                                      
CONECT   15    3                                                      
CONECT   16    3                                                      
CONECT   17    4                                                      
CONECT   18    4                                                      
CONECT   19    5                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28   10                                                      
CONECT   29   11                                                      
CONECT   30   11                                                      
CONECT   31   12                                                      
CONECT   32   12                                                      
MASTER        0    0    0    0    0    0    0    0   32    0   32    0
END
COMPND    Dodecane-27 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       4.582  47.384  32.632  1.00  0.00           C  
HETATM    2  C   UNK     1       3.491  47.797  33.676  1.00  0.00           C  
HETATM    3  C   UNK     1       2.753  46.492  34.121  1.00  0.00           C  
HETATM    4  C   UNK     1       4.580  45.899  32.275  1.00  0.00           C  
HETATM    5  C   UNK     1       1.219  46.688  33.887  1.00  0.00           C  
HETATM    6  C   UNK     1       4.492  45.659  30.766  1.00  0.00           C  
HETATM    7  C   UNK     1       0.682  48.046  33.508  1.00  0.00           C  
HETATM    8  C   UNK     1       4.649  46.866  29.846  1.00  0.00           C  
HETATM    9  C   UNK     1      -0.422  48.639  34.422  1.00  0.00           C  
HETATM   10  C   UNK     1       3.392  47.134  28.973  1.00  0.00           C  
HETATM   11  C   UNK     1      -0.630  47.799  35.664  1.00  0.00           C  
HETATM   12  C   UNK     1       2.098  46.287  29.219  1.00  0.00           C  
HETATM   13  H   UNK     1       5.604  47.647  33.062  1.00  0.00           H  
HETATM   14  H   UNK     1       4.345  47.952  31.672  1.00  0.00           H  
HETATM   15  H   UNK     1       3.982  48.293  34.577  1.00  0.00           H  
HETATM   16  H   UNK     1       2.757  48.539  33.219  1.00  0.00           H  
HETATM   17  H   UNK     1       3.126  45.609  33.504  1.00  0.00           H  
HETATM   18  H   UNK     1       2.958  46.283  35.223  1.00  0.00           H  
HETATM   19  H   UNK     1       3.684  45.403  32.777  1.00  0.00           H  
HETATM   20  H   UNK     1       5.564  45.454  32.640  1.00  0.00           H  
HETATM   21  H   UNK     1       0.698  46.386  34.855  1.00  0.00           H  
HETATM   22  H   UNK     1       1.012  46.057  32.961  1.00  0.00           H  
HETATM   23  H   UNK     1       3.470  45.200  30.554  1.00  0.00           H  
HETATM   24  H   UNK     1       5.387  44.996  30.527  1.00  0.00           H  
HETATM   25  H   UNK     1       1.557  48.776  33.506  1.00  0.00           H  
HETATM   26  H   UNK     1       0.183  47.898  32.494  1.00  0.00           H  
HETATM   27  H   UNK     1       5.538  46.683  29.157  1.00  0.00           H  
HETATM   28  H   UNK     1       4.803  47.781  30.509  1.00  0.00           H  
HETATM   29  H   UNK     1      -0.117  49.692  34.734  1.00  0.00           H  
HETATM   30  H   UNK     1      -1.399  48.655  33.835  1.00  0.00           H  
HETATM   31  H   UNK     1       3.411  47.910  28.191  1.00  0.00           H  
HETATM   32  H   UNK     1      -1.746  47.671  35.855  1.00  0.00           H  
HETATM   33  H   UNK     1      -0.149  46.776  35.516  1.00  0.00           H  
HETATM   34  H   UNK     1      -0.150  48.319  36.558  1.00  0.00           H  
HETATM   35  H   UNK     1       2.087  45.513  30.002  1.00  0.00           H  
HETATM   36  H   UNK     1       1.199  46.465  28.608  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9    7   11   29   30                                       
CONECT   10   12    8   31                                            
CONECT   11    9   32   33   34                                       
CONECT   12   10   35   36                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-28 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      14.573  26.438  40.663  1.00  0.00           C  
HETATM    2  C   UNK     1      13.409  26.450  41.578  1.00  0.00           C  
HETATM    3  C   UNK     1      12.357  25.358  41.187  1.00  0.00           C  
HETATM    4  C   UNK     1      14.471  25.454  39.482  1.00  0.00           C  
HETATM    5  C   UNK     1      12.034  24.593  42.464  1.00  0.00           C  
HETATM    6  C   UNK     1      14.507  26.060  38.059  1.00  0.00           C  
HETATM    7  C   UNK     1      12.996  24.903  43.603  1.00  0.00           C  
HETATM    8  C   UNK     1      14.270  27.584  37.876  1.00  0.00           C  
HETATM    9  C   UNK     1      13.369  23.726  44.522  1.00  0.00           C  
HETATM   10  C   UNK     1      12.881  27.983  37.222  1.00  0.00           C  
HETATM   11  C   UNK     1      14.717  23.207  43.988  1.00  0.00           C  
HETATM   12  C   UNK     1      13.009  28.827  36.016  1.00  0.00           C  
HETATM   13  H   UNK     1      15.497  26.163  41.272  1.00  0.00           H  
HETATM   14  H   UNK     1      14.624  27.480  40.203  1.00  0.00           H  
HETATM   15  H   UNK     1      13.771  26.251  42.640  1.00  0.00           H  
HETATM   16  H   UNK     1      12.907  27.471  41.502  1.00  0.00           H  
HETATM   17  H   UNK     1      11.415  25.849  40.773  1.00  0.00           H  
HETATM   18  H   UNK     1      12.765  24.662  40.382  1.00  0.00           H  
HETATM   19  H   UNK     1      13.488  24.888  39.590  1.00  0.00           H  
HETATM   20  H   UNK     1      15.407  24.808  39.553  1.00  0.00           H  
HETATM   21  H   UNK     1      10.979  24.869  42.795  1.00  0.00           H  
HETATM   22  H   UNK     1      12.130  23.482  42.229  1.00  0.00           H  
HETATM   23  H   UNK     1      13.708  25.524  37.449  1.00  0.00           H  
HETATM   24  H   UNK     1      15.589  25.914  37.731  1.00  0.00           H  
HETATM   25  H   UNK     1      13.960  25.303  43.144  1.00  0.00           H  
HETATM   26  H   UNK     1      12.448  25.647  44.270  1.00  0.00           H  
HETATM   27  H   UNK     1      15.102  27.993  37.212  1.00  0.00           H  
HETATM   28  H   UNK     1      14.262  28.029  38.926  1.00  0.00           H  
HETATM   29  H   UNK     1      13.475  24.080  45.600  1.00  0.00           H  
HETATM   30  H   UNK     1      12.568  22.914  44.520  1.00  0.00           H  
HETATM   31  H   UNK     1      12.270  28.554  37.997  1.00  0.00           H  
HETATM   32  H   UNK     1      12.377  27.014  36.897  1.00  0.00           H  
HETATM   33  H   UNK     1      14.714  22.067  43.989  1.00  0.00           H  
HETATM   34  H   UNK     1      14.875  23.585  42.924  1.00  0.00           H  
HETATM   35  H   UNK     1      15.561  23.585  44.655  1.00  0.00           H  
HETATM   36  H   UNK     1      11.971  29.097  35.629  1.00  0.00           H  
HETATM   37  H   UNK     1      13.577  29.780  36.278  1.00  0.00           H  
HETATM   38  H   UNK     1      13.577  28.254  35.211  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9    7   11   29   30                                       
CONECT   10   12    8   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-29 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      32.063  13.555  25.452  1.00  0.00           C  
HETATM    2  C   UNK     1      30.902  14.463  25.029  1.00  0.00           C  
HETATM    3  C   UNK     1      31.060  15.959  25.374  1.00  0.00           C  
HETATM    4  C   UNK     1      31.523  12.494  26.432  1.00  0.00           C  
HETATM    5  C   UNK     1      32.309  16.235  26.271  1.00  0.00           C  
HETATM    6  C   UNK     1      31.556  11.074  25.815  1.00  0.00           C  
HETATM    7  C   UNK     1      31.917  16.891  27.611  1.00  0.00           C  
HETATM    8  C   UNK     1      30.169  10.368  25.994  1.00  0.00           C  
HETATM    9  C   UNK     1      32.494  16.271  28.911  1.00  0.00           C  
HETATM   10  C   UNK     1      30.072   9.300  27.051  1.00  0.00           C  
HETATM   11  C   UNK     1      33.615  15.248  28.699  1.00  0.00           C  
HETATM   12  C   UNK     1      29.265   8.093  26.546  1.00  0.00           C  
HETATM   13  H   UNK     1      32.505  13.043  24.535  1.00  0.00           H  
HETATM   14  H   UNK     1      32.878  14.174  25.957  1.00  0.00           H  
HETATM   15  H   UNK     1      29.956  14.084  25.540  1.00  0.00           H  
HETATM   16  H   UNK     1      30.865  14.409  23.890  1.00  0.00           H  
HETATM   17  H   UNK     1      31.168  16.549  24.404  1.00  0.00           H  
HETATM   18  H   UNK     1      30.135  16.280  25.957  1.00  0.00           H  
HETATM   19  H   UNK     1      32.164  12.501  27.375  1.00  0.00           H  
HETATM   20  H   UNK     1      30.439  12.752  26.672  1.00  0.00           H  
HETATM   21  H   UNK     1      32.837  15.247  26.484  1.00  0.00           H  
HETATM   22  H   UNK     1      32.996  16.953  25.712  1.00  0.00           H  
HETATM   23  H   UNK     1      32.361  10.457  26.334  1.00  0.00           H  
HETATM   24  H   UNK     1      31.786  11.160  24.701  1.00  0.00           H  
HETATM   25  H   UNK     1      32.257  17.978  27.571  1.00  0.00           H  
HETATM   26  H   UNK     1      30.791  16.733  27.691  1.00  0.00           H  
HETATM   27  H   UNK     1      29.404  11.174  26.249  1.00  0.00           H  
HETATM   28  H   UNK     1      29.985   9.824  25.009  1.00  0.00           H  
HETATM   29  H   UNK     1      32.125  16.546  29.912  1.00  0.00           H  
HETATM   30  H   UNK     1      31.123   8.956  27.329  1.00  0.00           H  
HETATM   31  H   UNK     1      29.541   9.737  27.960  1.00  0.00           H  
HETATM   32  H   UNK     1      33.952  15.003  27.680  1.00  0.00           H  
HETATM   33  H   UNK     1      34.084  14.757  29.567  1.00  0.00           H  
HETATM   34  H   UNK     1      28.150   8.315  26.639  1.00  0.00           H  
HETATM   35  H   UNK     1      29.523   7.894  25.454  1.00  0.00           H  
HETATM   36  H   UNK     1      29.522   7.176  27.172  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9    7   11   29                                            
CONECT   10    8   12   30   31                                       
CONECT   11    9   32   33                                            
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-30 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      23.158   3.096  59.563  1.00  0.00           C  
HETATM    2  C   UNK     1      22.108   2.697  58.452  1.00  0.00           C  
HETATM    3  C   UNK     1      22.648   2.770  57.020  1.00  0.00           C  
HETATM    4  C   UNK     1      24.592   3.391  59.072  1.00  0.00           C  
HETATM    5  C   UNK     1      21.669   3.487  56.135  1.00  0.00           C  
HETATM    6  C   UNK     1      25.108   4.789  59.449  1.00  0.00           C  
HETATM    7  C   UNK     1      22.057   4.926  55.855  1.00  0.00           C  
HETATM    8  C   UNK     1      26.274   4.727  60.506  1.00  0.00           C  
HETATM    9  C   UNK     1      21.087   5.961  56.405  1.00  0.00           C  
HETATM   10  C   UNK     1      26.690   3.326  60.702  1.00  0.00           C  
HETATM   11  C   UNK     1      19.690   5.387  56.528  1.00  0.00           C  
HETATM   12  C   UNK     1      28.151   2.917  60.642  1.00  0.00           C  
HETATM   13  H   UNK     1      22.771   4.031  60.087  1.00  0.00           H  
HETATM   14  H   UNK     1      23.249   2.182  60.238  1.00  0.00           H  
HETATM   15  H   UNK     1      21.216   3.402  58.534  1.00  0.00           H  
HETATM   16  H   UNK     1      21.830   1.608  58.642  1.00  0.00           H  
HETATM   17  H   UNK     1      22.811   1.713  56.624  1.00  0.00           H  
HETATM   18  H   UNK     1      23.635   3.340  57.022  1.00  0.00           H  
HETATM   19  H   UNK     1      24.608   3.298  57.936  1.00  0.00           H  
HETATM   20  H   UNK     1      25.277   2.638  59.584  1.00  0.00           H  
HETATM   21  H   UNK     1      20.649   3.479  56.643  1.00  0.00           H  
HETATM   22  H   UNK     1      21.654   2.940  55.135  1.00  0.00           H  
HETATM   23  H   UNK     1      25.492   5.305  58.508  1.00  0.00           H  
HETATM   24  H   UNK     1      24.244   5.367  59.916  1.00  0.00           H  
HETATM   25  H   UNK     1      23.081   5.115  56.320  1.00  0.00           H  
HETATM   26  H   UNK     1      22.052   5.048  54.721  1.00  0.00           H  
HETATM   27  H   UNK     1      27.161   5.336  60.129  1.00  0.00           H  
HETATM   28  H   UNK     1      25.910   5.156  61.497  1.00  0.00           H  
HETATM   29  H   UNK     1      21.444   6.297  57.434  1.00  0.00           H  
HETATM   30  H   UNK     1      21.053   6.845  55.685  1.00  0.00           H  
HETATM   31  H   UNK     1      25.924   2.558  60.896  1.00  0.00           H  
HETATM   32  H   UNK     1      19.745   4.248  56.523  1.00  0.00           H  
HETATM   33  H   UNK     1      19.219   5.740  57.504  1.00  0.00           H  
HETATM   34  H   UNK     1      19.055   5.740  55.650  1.00  0.00           H  
HETATM   35  H   UNK     1      28.927   3.675  60.449  1.00  0.00           H  
HETATM   36  H   UNK     1      28.435   1.864  60.792  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9    7   11   29   30                                       
CONECT   10    8   12   31                                            
CONECT   11    9   32   33   34                                       
CONECT   12   10   35   36                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-31 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       1.378   2.979  53.931  1.00  0.00           C  
HETATM    2  C   UNK     1       2.076   2.090  54.967  1.00  0.00           C  
HETATM    3  C   UNK     1       2.825   2.846  56.088  1.00  0.00           C  
HETATM    4  C   UNK     1       2.030   2.921  52.524  1.00  0.00           C  
HETATM    5  C   UNK     1       2.844   4.407  55.999  1.00  0.00           C  
HETATM    6  C   UNK     1       3.264   2.026  52.407  1.00  0.00           C  
HETATM    7  C   UNK     1       2.577   5.165  57.350  1.00  0.00           C  
HETATM    8  C   UNK     1       3.278   1.005  51.244  1.00  0.00           C  
HETATM    9  C   UNK     1       1.125   5.710  57.437  1.00  0.00           C  
HETATM   10  C   UNK     1       2.089   1.113  50.262  1.00  0.00           C  
HETATM   11  C   UNK     1       1.043   7.203  57.683  1.00  0.00           C  
HETATM   12  C   UNK     1       2.509   1.580  48.873  1.00  0.00           C  
HETATM   13  H   UNK     1       1.411   4.057  54.300  1.00  0.00           H  
HETATM   14  H   UNK     1       0.311   2.592  53.821  1.00  0.00           H  
HETATM   15  H   UNK     1       2.047   0.990  54.915  1.00  0.00           H  
HETATM   16  H   UNK     1       3.322   2.310  56.912  1.00  0.00           H  
HETATM   17  H   UNK     1       2.337   3.981  52.236  1.00  0.00           H  
HETATM   18  H   UNK     1       1.246   2.465  51.834  1.00  0.00           H  
HETATM   19  H   UNK     1       3.869   4.724  55.614  1.00  0.00           H  
HETATM   20  H   UNK     1       1.985   4.691  55.305  1.00  0.00           H  
HETATM   21  H   UNK     1       4.103   2.103  53.117  1.00  0.00           H  
HETATM   22  H   UNK     1       2.753   4.445  58.216  1.00  0.00           H  
HETATM   23  H   UNK     1       3.290   6.053  57.400  1.00  0.00           H  
HETATM   24  H   UNK     1       4.077   0.257  51.124  1.00  0.00           H  
HETATM   25  H   UNK     1       0.595   5.478  56.455  1.00  0.00           H  
HETATM   26  H   UNK     1       0.634   5.200  58.331  1.00  0.00           H  
HETATM   27  H   UNK     1       1.335   1.857  50.684  1.00  0.00           H  
HETATM   28  H   UNK     1       1.641   0.071  50.152  1.00  0.00           H  
HETATM   29  H   UNK     1      -0.050   7.521  57.736  1.00  0.00           H  
HETATM   30  H   UNK     1       1.559   7.455  58.668  1.00  0.00           H  
HETATM   31  H   UNK     1       1.559   7.757  56.831  1.00  0.00           H  
HETATM   32  H   UNK     1       1.580   1.791  48.246  1.00  0.00           H  
HETATM   33  H   UNK     1       3.130   2.532  48.963  1.00  0.00           H  
HETATM   34  H   UNK     1       3.129   0.767  48.370  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15                                            
CONECT    3    2    5   16                                            
CONECT    4    6    1   17   18                                       
CONECT    5    3    7   19   20                                       
CONECT    6    8    4   21                                            
CONECT    7    5    9   22   23                                       
CONECT    8   10    6   24                                            
CONECT    9    7   11   25   26                                       
CONECT   10   12    8   27   28                                       
CONECT   11    9   29   30   31                                       
CONECT   12   10   32   33   34                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    3                                                      
CONECT   17    4                                                      
CONECT   18    4                                                      
CONECT   19    5                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    7                                                      
CONECT   23    7                                                      
CONECT   24    8                                                      
CONECT   25    9                                                      
CONECT   26    9                                                      
CONECT   27   10                                                      
CONECT   28   10                                                      
CONECT   29   11                                                      
CONECT   30   11                                                      
CONECT   31   11                                                      
CONECT   32   12                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-32 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       6.031  31.782  45.490  1.00  0.00           C  
HETATM    2  C   UNK     1       7.193  32.674  45.076  1.00  0.00           C  
HETATM    3  C   UNK     1       7.133  34.170  45.470  1.00  0.00           C  
HETATM    4  C   UNK     1       5.507  31.013  44.287  1.00  0.00           C  
HETATM    5  C   UNK     1       8.325  34.755  46.253  1.00  0.00           C  
HETATM    6  C   UNK     1       6.012  29.560  44.168  1.00  0.00           C  
HETATM    7  C   UNK     1       9.419  33.866  46.842  1.00  0.00           C  
HETATM    8  C   UNK     1       6.927  28.986  45.277  1.00  0.00           C  
HETATM    9  C   UNK     1      10.749  34.541  46.487  1.00  0.00           C  
HETATM   10  C   UNK     1       6.388  27.850  46.198  1.00  0.00           C  
HETATM   11  C   UNK     1      10.482  35.931  45.872  1.00  0.00           C  
HETATM   12  C   UNK     1       4.883  27.655  46.239  1.00  0.00           C  
HETATM   13  H   UNK     1       5.195  32.428  45.918  1.00  0.00           H  
HETATM   14  H   UNK     1       6.392  31.042  46.278  1.00  0.00           H  
HETATM   15  H   UNK     1       7.270  32.624  43.940  1.00  0.00           H  
HETATM   16  H   UNK     1       8.088  32.262  45.649  1.00  0.00           H  
HETATM   17  H   UNK     1       6.267  34.795  45.200  1.00  0.00           H  
HETATM   18  H   UNK     1       4.818  31.461  43.554  1.00  0.00           H  
HETATM   19  H   UNK     1       8.390  35.846  46.392  1.00  0.00           H  
HETATM   20  H   UNK     1       5.725  28.939  43.305  1.00  0.00           H  
HETATM   21  H   UNK     1       9.302  33.792  47.974  1.00  0.00           H  
HETATM   22  H   UNK     1       9.364  32.806  46.427  1.00  0.00           H  
HETATM   23  H   UNK     1       7.860  28.582  44.762  1.00  0.00           H  
HETATM   24  H   UNK     1       7.073  29.865  45.988  1.00  0.00           H  
HETATM   25  H   UNK     1      11.312  33.895  45.735  1.00  0.00           H  
HETATM   26  H   UNK     1      11.375  34.661  47.433  1.00  0.00           H  
HETATM   27  H   UNK     1       7.067  27.218  46.792  1.00  0.00           H  
HETATM   28  H   UNK     1       9.358  36.103  45.796  1.00  0.00           H  
HETATM   29  H   UNK     1      10.946  36.734  46.535  1.00  0.00           H  
HETATM   30  H   UNK     1      10.945  35.981  44.832  1.00  0.00           H  
HETATM   31  H   UNK     1       4.228  28.302  45.634  1.00  0.00           H  
HETATM   32  H   UNK     1       4.446  26.867  46.873  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    2    5   17                                            
CONECT    4    6    1   18                                            
CONECT    5    3    7   19                                            
CONECT    6    4    8   20                                            
CONECT    7    5    9   21   22                                       
CONECT    8    6   10   23   24                                       
CONECT    9   11    7   25   26                                       
CONECT   10    8   12   27                                            
CONECT   11    9   28   29   30                                       
CONECT   12   10   31   32                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    4                                                      
CONECT   19    5                                                      
CONECT   20    6                                                      
CONECT   21    7                                                      
CONECT   22    7                                                      
CONECT   23    8                                                      
CONECT   24    8                                                      
CONECT   25    9                                                      
CONECT   26    9                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   11                                                      
CONECT   31   12                                                      
CONECT   32   12                                                      
MASTER        0    0    0    0    0    0    0    0   32    0   32    0
END
COMPND    Dodecane-33 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      44.269  11.539  49.165  1.00  0.00           C  
HETATM    2  C   UNK     1      45.446  11.310  48.247  1.00  0.00           C  
HETATM    3  C   UNK     1      45.071  10.989  46.842  1.00  0.00           C  
HETATM    4  C   UNK     1      43.955  10.360  50.149  1.00  0.00           C  
HETATM    5  C   UNK     1      43.507  11.083  46.721  1.00  0.00           C  
HETATM    6  C   UNK     1      45.154   9.457  50.432  1.00  0.00           C  
HETATM    7  C   UNK     1      43.023  12.082  45.649  1.00  0.00           C  
HETATM    8  C   UNK     1      45.470   9.313  51.913  1.00  0.00           C  
HETATM    9  C   UNK     1      42.149  11.299  44.611  1.00  0.00           C  
HETATM   10  C   UNK     1      46.903   9.754  52.235  1.00  0.00           C  
HETATM   11  C   UNK     1      42.293   9.804  44.827  1.00  0.00           C  
HETATM   12  C   UNK     1      47.842   8.650  52.863  1.00  0.00           C  
HETATM   13  H   UNK     1      44.482  12.470  49.787  1.00  0.00           H  
HETATM   14  H   UNK     1      43.356  11.641  48.490  1.00  0.00           H  
HETATM   15  H   UNK     1      46.060  10.443  48.660  1.00  0.00           H  
HETATM   16  H   UNK     1      46.031  12.288  48.215  1.00  0.00           H  
HETATM   17  H   UNK     1      45.416   9.935  46.582  1.00  0.00           H  
HETATM   18  H   UNK     1      45.568  11.722  46.124  1.00  0.00           H  
HETATM   19  H   UNK     1      43.596  10.802  51.136  1.00  0.00           H  
HETATM   20  H   UNK     1      43.162   9.711  49.648  1.00  0.00           H  
HETATM   21  H   UNK     1      43.087  11.407  47.730  1.00  0.00           H  
HETATM   22  H   UNK     1      43.136  10.053  46.404  1.00  0.00           H  
HETATM   23  H   UNK     1      44.934   8.422  50.007  1.00  0.00           H  
HETATM   24  H   UNK     1      46.061   9.943  49.941  1.00  0.00           H  
HETATM   25  H   UNK     1      43.920  12.550  45.124  1.00  0.00           H  
HETATM   26  H   UNK     1      42.411  12.914  46.133  1.00  0.00           H  
HETATM   27  H   UNK     1      44.743   9.957  52.510  1.00  0.00           H  
HETATM   28  H   UNK     1      45.367   8.212  52.191  1.00  0.00           H  
HETATM   29  H   UNK     1      42.491  11.562  43.556  1.00  0.00           H  
HETATM   30  H   UNK     1      41.056  11.591  44.750  1.00  0.00           H  
HETATM   31  H   UNK     1      47.256  10.779  52.040  1.00  0.00           H  
HETATM   32  H   UNK     1      41.260   9.328  44.896  1.00  0.00           H  
HETATM   33  H   UNK     1      42.864   9.347  43.953  1.00  0.00           H  
HETATM   34  H   UNK     1      42.864   9.614  45.796  1.00  0.00           H  
HETATM   35  H   UNK     1      47.454   7.635  53.045  1.00  0.00           H  
HETATM   36  H   UNK     1      48.884   8.896  53.121  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10    8   12   31                                            
CONECT   11    9   32   33   34                                       
CONECT   12   10   35   36                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-34 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      16.900  21.617  54.568  1.00  0.00           C  
HETATM    2  C   UNK     1      18.228  21.716  55.428  1.00  0.00           C  
HETATM    3  C   UNK     1      18.293  22.809  56.513  1.00  0.00           C  
HETATM    4  C   UNK     1      16.965  22.154  53.110  1.00  0.00           C  
HETATM    5  C   UNK     1      19.258  23.922  56.127  1.00  0.00           C  
HETATM    6  C   UNK     1      16.056  23.324  52.730  1.00  0.00           C  
HETATM    7  C   UNK     1      18.594  25.319  55.841  1.00  0.00           C  
HETATM    8  C   UNK     1      15.310  24.068  53.881  1.00  0.00           C  
HETATM    9  C   UNK     1      19.253  26.570  56.593  1.00  0.00           C  
HETATM   10  C   UNK     1      13.791  23.822  54.124  1.00  0.00           C  
HETATM   11  C   UNK     1      20.526  26.049  57.257  1.00  0.00           C  
HETATM   12  C   UNK     1      13.136  22.917  53.021  1.00  0.00           C  
HETATM   13  H   UNK     1      16.091  22.204  55.115  1.00  0.00           H  
HETATM   14  H   UNK     1      16.695  20.501  54.464  1.00  0.00           H  
HETATM   15  H   UNK     1      18.375  20.711  55.946  1.00  0.00           H  
HETATM   16  H   UNK     1      19.039  22.001  54.679  1.00  0.00           H  
HETATM   17  H   UNK     1      17.252  23.254  56.653  1.00  0.00           H  
HETATM   18  H   UNK     1      18.664  22.332  57.479  1.00  0.00           H  
HETATM   19  H   UNK     1      17.647  21.704  52.371  1.00  0.00           H  
HETATM   20  H   UNK     1      19.813  23.596  55.186  1.00  0.00           H  
HETATM   21  H   UNK     1      19.939  24.075  57.029  1.00  0.00           H  
HETATM   22  H   UNK     1      15.932  23.631  51.680  1.00  0.00           H  
HETATM   23  H   UNK     1      18.656  25.512  54.719  1.00  0.00           H  
HETATM   24  H   UNK     1      17.529  25.243  56.240  1.00  0.00           H  
HETATM   25  H   UNK     1      15.844  23.792  54.850  1.00  0.00           H  
HETATM   26  H   UNK     1      15.344  25.157  53.549  1.00  0.00           H  
HETATM   27  H   UNK     1      19.506  27.392  55.844  1.00  0.00           H  
HETATM   28  H   UNK     1      18.538  27.016  57.360  1.00  0.00           H  
HETATM   29  H   UNK     1      13.256  24.829  54.133  1.00  0.00           H  
HETATM   30  H   UNK     1      13.686  23.278  55.121  1.00  0.00           H  
HETATM   31  H   UNK     1      20.518  24.909  57.253  1.00  0.00           H  
HETATM   32  H   UNK     1      21.436  26.425  56.682  1.00  0.00           H  
HETATM   33  H   UNK     1      20.574  26.425  58.332  1.00  0.00           H  
HETATM   34  H   UNK     1      12.001  22.981  53.100  1.00  0.00           H  
HETATM   35  H   UNK     1      13.466  23.275  51.990  1.00  0.00           H  
HETATM   36  H   UNK     1      13.466  21.836  53.172  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19                                            
CONECT    5    7    3   20   21                                       
CONECT    6    4    8   22                                            
CONECT    7    5    9   23   24                                       
CONECT    8    6   10   25   26                                       
CONECT    9    7   11   27   28                                       
CONECT   10   12    8   29   30                                       
CONECT   11    9   31   32   33                                       
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    5                                                      
CONECT   21    5                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-35 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      47.644  41.384  48.230  1.00  0.00           C  
HETATM    2  C   UNK     1      46.584  40.332  48.555  1.00  0.00           C  
HETATM    3  C   UNK     1      45.345  40.653  47.679  1.00  0.00           C  
HETATM    4  C   UNK     1      48.992  40.733  47.791  1.00  0.00           C  
HETATM    5  C   UNK     1      45.421  41.889  46.768  1.00  0.00           C  
HETATM    6  C   UNK     1      48.904  39.179  47.841  1.00  0.00           C  
HETATM    7  C   UNK     1      44.529  43.035  47.200  1.00  0.00           C  
HETATM    8  C   UNK     1      50.071  38.599  48.584  1.00  0.00           C  
HETATM    9  C   UNK     1      43.538  43.420  46.071  1.00  0.00           C  
HETATM   10  C   UNK     1      50.653  37.383  47.872  1.00  0.00           C  
HETATM   11  C   UNK     1      43.317  42.314  45.022  1.00  0.00           C  
HETATM   12  C   UNK     1      50.276  37.189  46.389  1.00  0.00           C  
HETATM   13  H   UNK     1      47.827  42.022  49.157  1.00  0.00           H  
HETATM   14  H   UNK     1      47.259  42.019  47.365  1.00  0.00           H  
HETATM   15  H   UNK     1      46.306  40.383  49.659  1.00  0.00           H  
HETATM   16  H   UNK     1      46.973  39.282  48.341  1.00  0.00           H  
HETATM   17  H   UNK     1      44.459  40.801  48.381  1.00  0.00           H  
HETATM   18  H   UNK     1      45.257  39.770  46.964  1.00  0.00           H  
HETATM   19  H   UNK     1      49.820  41.082  48.493  1.00  0.00           H  
HETATM   20  H   UNK     1      49.216  41.050  46.719  1.00  0.00           H  
HETATM   21  H   UNK     1      45.117  41.577  45.715  1.00  0.00           H  
HETATM   22  H   UNK     1      46.494  42.271  46.822  1.00  0.00           H  
HETATM   23  H   UNK     1      47.939  38.876  48.367  1.00  0.00           H  
HETATM   24  H   UNK     1      48.919  38.779  46.773  1.00  0.00           H  
HETATM   25  H   UNK     1      45.177  43.939  47.453  1.00  0.00           H  
HETATM   26  H   UNK     1      43.931  42.708  48.114  1.00  0.00           H  
HETATM   27  H   UNK     1      50.882  39.395  48.676  1.00  0.00           H  
HETATM   28  H   UNK     1      49.705  38.265  49.611  1.00  0.00           H  
HETATM   29  H   UNK     1      43.944  44.342  45.538  1.00  0.00           H  
HETATM   30  H   UNK     1      42.529  43.606  46.569  1.00  0.00           H  
HETATM   31  H   UNK     1      51.314  36.673  48.394  1.00  0.00           H  
HETATM   32  H   UNK     1      42.199  42.152  44.869  1.00  0.00           H  
HETATM   33  H   UNK     1      43.795  42.626  44.035  1.00  0.00           H  
HETATM   34  H   UNK     1      43.795  41.345  45.386  1.00  0.00           H  
HETATM   35  H   UNK     1      49.613  37.914  45.890  1.00  0.00           H  
HETATM   36  H   UNK     1      50.670  36.327  45.829  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10   12    8   31                                            
CONECT   11    9   32   33   34                                       
CONECT   12   10   35   36                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-36 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      19.961   9.159  34.562  1.00  0.00           C  
HETATM    2  C   UNK     1      19.205   8.853  35.850  1.00  0.00           C  
HETATM    3  C   UNK     1      20.042   7.965  36.804  1.00  0.00           C  
HETATM    4  C   UNK     1      19.115   8.515  33.419  1.00  0.00           C  
HETATM    5  C   UNK     1      21.561   7.742  36.551  1.00  0.00           C  
HETATM    6  C   UNK     1      18.971   9.473  32.249  1.00  0.00           C  
HETATM    7  C   UNK     1      22.398   8.609  37.494  1.00  0.00           C  
HETATM    8  C   UNK     1      19.873   9.166  31.074  1.00  0.00           C  
HETATM    9  C   UNK     1      23.514   7.937  38.352  1.00  0.00           C  
HETATM   10  C   UNK     1      20.657  10.416  30.584  1.00  0.00           C  
HETATM   11  C   UNK     1      24.859   8.110  37.682  1.00  0.00           C  
HETATM   12  C   UNK     1      20.096  11.734  31.214  1.00  0.00           C  
HETATM   13  H   UNK     1      21.004   8.699  34.594  1.00  0.00           H  
HETATM   14  H   UNK     1      20.098  10.280  34.408  1.00  0.00           H  
HETATM   15  H   UNK     1      18.958   9.833  36.376  1.00  0.00           H  
HETATM   16  H   UNK     1      18.253   8.287  35.579  1.00  0.00           H  
HETATM   17  H   UNK     1      19.949   8.426  37.843  1.00  0.00           H  
HETATM   18  H   UNK     1      19.600   6.927  36.639  1.00  0.00           H  
HETATM   19  H   UNK     1      18.080   8.257  33.820  1.00  0.00           H  
HETATM   20  H   UNK     1      19.647   7.574  33.057  1.00  0.00           H  
HETATM   21  H   UNK     1      21.813   6.644  36.729  1.00  0.00           H  
HETATM   22  H   UNK     1      21.801   8.032  35.475  1.00  0.00           H  
HETATM   23  H   UNK     1      19.211  10.525  32.617  1.00  0.00           H  
HETATM   24  H   UNK     1      17.900   9.367  31.872  1.00  0.00           H  
HETATM   25  H   UNK     1      22.904   9.406  36.854  1.00  0.00           H  
HETATM   26  H   UNK     1      21.645   8.977  38.266  1.00  0.00           H  
HETATM   27  H   UNK     1      19.234   8.776  30.215  1.00  0.00           H  
HETATM   28  H   UNK     1      20.635   8.391  31.416  1.00  0.00           H  
HETATM   29  H   UNK     1      23.542   8.423  39.383  1.00  0.00           H  
HETATM   30  H   UNK     1      23.288   6.824  38.453  1.00  0.00           H  
HETATM   31  H   UNK     1      21.753  10.303  30.879  1.00  0.00           H  
HETATM   32  H   UNK     1      20.544  10.486  29.452  1.00  0.00           H  
HETATM   33  H   UNK     1      25.308   7.086  37.458  1.00  0.00           H  
HETATM   34  H   UNK     1      24.727   8.687  36.708  1.00  0.00           H  
HETATM   35  H   UNK     1      25.557   8.687  38.374  1.00  0.00           H  
HETATM   36  H   UNK     1      18.956  11.706  31.201  1.00  0.00           H  
HETATM   37  H   UNK     1      20.461  11.826  32.290  1.00  0.00           H  
HETATM   38  H   UNK     1      20.461  12.629  30.610  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9    7   11   29   30                                       
CONECT   10    8   12   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-37 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       5.415  45.728  47.315  1.00  0.00           C  
HETATM    2  C   UNK     1       6.446  46.781  46.910  1.00  0.00           C  
HETATM    3  C   UNK     1       6.338  47.111  45.413  1.00  0.00           C  
HETATM    4  C   UNK     1       6.098  44.467  47.962  1.00  0.00           C  
HETATM    5  C   UNK     1       5.649  48.398  45.006  1.00  0.00           C  
HETATM    6  C   UNK     1       5.739  44.465  49.494  1.00  0.00           C  
HETATM    7  C   UNK     1       5.507  49.410  46.127  1.00  0.00           C  
HETATM    8  C   UNK     1       4.499  45.403  49.896  1.00  0.00           C  
HETATM    9  C   UNK     1       4.190  50.315  46.155  1.00  0.00           C  
HETATM   10  C   UNK     1       3.450  44.533  50.523  1.00  0.00           C  
HETATM   11  C   UNK     1       3.887  50.964  44.751  1.00  0.00           C  
HETATM   12  C   UNK     1       3.799  43.016  50.780  1.00  0.00           C  
HETATM   13  H   UNK     1       4.694  46.187  48.070  1.00  0.00           H  
HETATM   14  H   UNK     1       4.862  45.391  46.376  1.00  0.00           H  
HETATM   15  H   UNK     1       7.492  46.382  47.129  1.00  0.00           H  
HETATM   16  H   UNK     1       6.248  47.732  47.507  1.00  0.00           H  
HETATM   17  H   UNK     1       5.771  46.255  44.919  1.00  0.00           H  
HETATM   18  H   UNK     1       7.419  47.255  45.079  1.00  0.00           H  
HETATM   19  H   UNK     1       5.705  43.517  47.470  1.00  0.00           H  
HETATM   20  H   UNK     1       7.228  44.504  47.816  1.00  0.00           H  
HETATM   21  H   UNK     1       6.254  48.877  44.167  1.00  0.00           H  
HETATM   22  H   UNK     1       4.592  48.116  44.685  1.00  0.00           H  
HETATM   23  H   UNK     1       5.488  43.395  49.798  1.00  0.00           H  
HETATM   24  H   UNK     1       6.649  44.885  50.037  1.00  0.00           H  
HETATM   25  H   UNK     1       5.544  48.835  47.111  1.00  0.00           H  
HETATM   26  H   UNK     1       6.358  50.149  45.955  1.00  0.00           H  
HETATM   27  H   UNK     1       4.839  46.197  50.640  1.00  0.00           H  
HETATM   28  H   UNK     1       4.082  45.929  48.975  1.00  0.00           H  
HETATM   29  H   UNK     1       4.332  51.146  46.922  1.00  0.00           H  
HETATM   30  H   UNK     1       3.310  49.644  46.428  1.00  0.00           H  
HETATM   31  H   UNK     1       2.464  44.942  50.796  1.00  0.00           H  
HETATM   32  H   UNK     1       2.760  51.034  44.600  1.00  0.00           H  
HETATM   33  H   UNK     1       4.342  52.009  44.710  1.00  0.00           H  
HETATM   34  H   UNK     1       4.341  50.319  43.928  1.00  0.00           H  
HETATM   35  H   UNK     1       4.790  42.624  50.501  1.00  0.00           H  
HETATM   36  H   UNK     1       3.052  42.349  51.238  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10    8   12   31                                            
CONECT   11    9   32   33   34                                       
CONECT   12   10   35   36                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-38 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      22.227  28.525  35.717  1.00  0.00           C  
HETATM    2  C   UNK     1      20.766  28.048  35.884  1.00  0.00           C  
HETATM    3  C   UNK     1      19.689  29.125  36.206  1.00  0.00           C  
HETATM    4  C   UNK     1      22.707  27.957  34.359  1.00  0.00           C  
HETATM    5  C   UNK     1      18.374  29.299  35.330  1.00  0.00           C  
HETATM    6  C   UNK     1      23.089  29.101  33.406  1.00  0.00           C  
HETATM    7  C   UNK     1      18.046  30.714  34.868  1.00  0.00           C  
HETATM    8  C   UNK     1      22.459  29.190  31.980  1.00  0.00           C  
HETATM    9  C   UNK     1      19.072  31.665  35.458  1.00  0.00           C  
HETATM   10  C   UNK     1      21.442  28.102  31.489  1.00  0.00           C  
HETATM   11  C   UNK     1      19.782  32.466  34.348  1.00  0.00           C  
HETATM   12  C   UNK     1      20.002  28.621  31.353  1.00  0.00           C  
HETATM   13  H   UNK     1      22.874  28.125  36.565  1.00  0.00           H  
HETATM   14  H   UNK     1      22.301  29.662  35.744  1.00  0.00           H  
HETATM   15  H   UNK     1      20.460  27.539  34.911  1.00  0.00           H  
HETATM   16  H   UNK     1      20.785  27.374  36.803  1.00  0.00           H  
HETATM   17  H   UNK     1      20.226  30.130  36.175  1.00  0.00           H  
HETATM   18  H   UNK     1      19.266  28.748  37.195  1.00  0.00           H  
HETATM   19  H   UNK     1      21.870  27.342  33.891  1.00  0.00           H  
HETATM   20  H   UNK     1      23.623  27.301  34.535  1.00  0.00           H  
HETATM   21  H   UNK     1      17.493  28.925  35.950  1.00  0.00           H  
HETATM   22  H   UNK     1      18.567  28.707  34.375  1.00  0.00           H  
HETATM   23  H   UNK     1      23.812  29.865  33.732  1.00  0.00           H  
HETATM   24  H   UNK     1      18.085  30.765  33.730  1.00  0.00           H  
HETATM   25  H   UNK     1      17.000  31.005  35.215  1.00  0.00           H  
HETATM   26  H   UNK     1      22.731  30.024  31.313  1.00  0.00           H  
HETATM   27  H   UNK     1      19.847  31.065  36.040  1.00  0.00           H  
HETATM   28  H   UNK     1      18.535  32.397  36.149  1.00  0.00           H  
HETATM   29  H   UNK     1      21.445  27.242  32.238  1.00  0.00           H  
HETATM   30  H   UNK     1      21.779  27.773  30.451  1.00  0.00           H  
HETATM   31  H   UNK     1      19.003  32.952  33.672  1.00  0.00           H  
HETATM   32  H   UNK     1      20.434  33.273  34.819  1.00  0.00           H  
HETATM   33  H   UNK     1      20.434  31.763  33.731  1.00  0.00           H  
HETATM   34  H   UNK     1      19.284  27.739  31.285  1.00  0.00           H  
HETATM   35  H   UNK     1      19.739  29.256  32.263  1.00  0.00           H  
HETATM   36  H   UNK     1      19.915  29.255  30.409  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    8    4   23                                            
CONECT    7    5    9   24   25                                       
CONECT    8   10    6   26                                            
CONECT    9   11    7   27   28                                       
CONECT   10   12    8   29   30                                       
CONECT   11    9   31   32   33                                       
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    7                                                      
CONECT   25    7                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-39 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      41.273  25.933  59.395  1.00  0.00           C  
HETATM    2  C   UNK     1      40.196  26.632  58.438  1.00  0.00           C  
HETATM    3  C   UNK     1      39.017  25.677  58.068  1.00  0.00           C  
HETATM    4  C   UNK     1      41.624  26.729  60.658  1.00  0.00           C  
HETATM    5  C   UNK     1      39.015  24.379  58.857  1.00  0.00           C  
HETATM    6  C   UNK     1      40.470  27.612  61.083  1.00  0.00           C  
HETATM    7  C   UNK     1      37.834  24.391  59.854  1.00  0.00           C  
HETATM    8  C   UNK     1      40.776  29.104  61.344  1.00  0.00           C  
HETATM    9  C   UNK     1      38.220  23.855  61.261  1.00  0.00           C  
HETATM   10  C   UNK     1      42.294  29.122  61.601  1.00  0.00           C  
HETATM   11  C   UNK     1      39.573  23.256  61.356  1.00  0.00           C  
HETATM   12  C   UNK     1      43.122  30.076  60.709  1.00  0.00           C  
HETATM   13  H   UNK     1      40.858  24.922  59.718  1.00  0.00           H  
HETATM   14  H   UNK     1      42.236  25.852  58.789  1.00  0.00           H  
HETATM   15  H   UNK     1      40.717  26.958  57.478  1.00  0.00           H  
HETATM   16  H   UNK     1      39.758  27.521  59.000  1.00  0.00           H  
HETATM   17  H   UNK     1      38.036  26.222  58.268  1.00  0.00           H  
HETATM   18  H   UNK     1      39.144  25.400  56.970  1.00  0.00           H  
HETATM   19  H   UNK     1      41.867  26.001  61.501  1.00  0.00           H  
HETATM   20  H   UNK     1      42.523  27.392  60.430  1.00  0.00           H  
HETATM   21  H   UNK     1      38.901  23.499  58.142  1.00  0.00           H  
HETATM   22  H   UNK     1      39.996  24.277  59.428  1.00  0.00           H  
HETATM   23  H   UNK     1      39.682  27.563  60.261  1.00  0.00           H  
HETATM   24  H   UNK     1      40.144  27.199  62.094  1.00  0.00           H  
HETATM   25  H   UNK     1      37.461  25.463  59.962  1.00  0.00           H  
HETATM   26  H   UNK     1      37.029  23.700  59.436  1.00  0.00           H  
HETATM   27  H   UNK     1      40.509  29.739  60.436  1.00  0.00           H  
HETATM   28  H   UNK     1      40.174  29.534  62.211  1.00  0.00           H  
HETATM   29  H   UNK     1      37.539  23.917  62.125  1.00  0.00           H  
HETATM   30  H   UNK     1      42.763  28.492  62.374  1.00  0.00           H  
HETATM   31  H   UNK     1      40.221  23.216  60.466  1.00  0.00           H  
HETATM   32  H   UNK     1      39.930  22.852  62.316  1.00  0.00           H  
HETATM   33  H   UNK     1      42.619  30.691  59.946  1.00  0.00           H  
HETATM   34  H   UNK     1      44.214  30.141  60.837  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9    7   11   29                                            
CONECT   10   12    8   30                                            
CONECT   11    9   31   32                                            
CONECT   12   10   33   34                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-40 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      41.607  13.653  36.844  1.00  0.00           C  
HETATM    2  C   UNK     1      42.978  14.061  37.522  1.00  0.00           C  
HETATM    3  C   UNK     1      43.459  15.470  37.083  1.00  0.00           C  
HETATM    4  C   UNK     1      41.054  14.878  36.151  1.00  0.00           C  
HETATM    5  C   UNK     1      44.648  15.442  36.112  1.00  0.00           C  
HETATM    6  C   UNK     1      39.607  15.309  36.396  1.00  0.00           C  
HETATM    7  C   UNK     1      45.307  14.095  35.951  1.00  0.00           C  
HETATM    8  C   UNK     1      39.105  14.619  37.666  1.00  0.00           C  
HETATM    9  C   UNK     1      46.914  14.093  36.144  1.00  0.00           C  
HETATM   10  C   UNK     1      38.040  13.581  37.356  1.00  0.00           C  
HETATM   11  C   UNK     1      47.502  15.516  36.305  1.00  0.00           C  
HETATM   12  C   UNK     1      37.205  13.947  36.117  1.00  0.00           C  
HETATM   13  H   UNK     1      40.873  13.291  37.638  1.00  0.00           H  
HETATM   14  H   UNK     1      41.768  12.808  36.095  1.00  0.00           H  
HETATM   15  H   UNK     1      42.841  14.058  38.654  1.00  0.00           H  
HETATM   16  H   UNK     1      43.767  13.307  37.194  1.00  0.00           H  
HETATM   17  H   UNK     1      43.767  16.052  38.014  1.00  0.00           H  
HETATM   18  H   UNK     1      42.590  15.962  36.531  1.00  0.00           H  
HETATM   19  H   UNK     1      41.158  14.696  35.030  1.00  0.00           H  
HETATM   20  H   UNK     1      41.661  15.730  36.603  1.00  0.00           H  
HETATM   21  H   UNK     1      45.433  16.176  36.492  1.00  0.00           H  
HETATM   22  H   UNK     1      44.230  15.718  35.088  1.00  0.00           H  
HETATM   23  H   UNK     1      39.560  16.440  36.528  1.00  0.00           H  
HETATM   24  H   UNK     1      38.956  15.015  35.508  1.00  0.00           H  
HETATM   25  H   UNK     1      44.856  13.387  36.722  1.00  0.00           H  
HETATM   26  H   UNK     1      45.114  13.773  34.874  1.00  0.00           H  
HETATM   27  H   UNK     1      39.983  14.105  38.180  1.00  0.00           H  
HETATM   28  H   UNK     1      38.643  15.411  38.343  1.00  0.00           H  
HETATM   29  H   UNK     1      47.167  13.487  37.076  1.00  0.00           H  
HETATM   30  H   UNK     1      47.371  13.637  35.205  1.00  0.00           H  
HETATM   31  H   UNK     1      37.343  13.492  38.254  1.00  0.00           H  
HETATM   32  H   UNK     1      38.570  12.595  37.139  1.00  0.00           H  
HETATM   33  H   UNK     1      46.653  16.271  36.390  1.00  0.00           H  
HETATM   34  H   UNK     1      48.144  15.557  37.246  1.00  0.00           H  
HETATM   35  H   UNK     1      48.143  15.766  35.396  1.00  0.00           H  
HETATM   36  H   UNK     1      36.856  12.994  35.598  1.00  0.00           H  
HETATM   37  H   UNK     1      36.298  14.559  36.437  1.00  0.00           H  
HETATM   38  H   UNK     1      37.843  14.559  35.397  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9    7   11   29   30                                       
CONECT   10   12    8   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-41 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       8.868  10.102  43.518  1.00  0.00           C  
HETATM    2  C   UNK     1      10.328   9.573  43.280  1.00  0.00           C  
HETATM    3  C   UNK     1      10.563   8.373  42.340  1.00  0.00           C  
HETATM    4  C   UNK     1       7.734   9.257  42.870  1.00  0.00           C  
HETATM    5  C   UNK     1      11.054   7.013  42.909  1.00  0.00           C  
HETATM    6  C   UNK     1       6.751   8.693  43.892  1.00  0.00           C  
HETATM    7  C   UNK     1      11.305   7.034  44.465  1.00  0.00           C  
HETATM    8  C   UNK     1       6.944   7.180  44.263  1.00  0.00           C  
HETATM    9  C   UNK     1      12.601   6.259  44.862  1.00  0.00           C  
HETATM   10  C   UNK     1       7.594   6.858  45.589  1.00  0.00           C  
HETATM   11  C   UNK     1      13.172   5.362  43.754  1.00  0.00           C  
HETATM   12  C   UNK     1       6.729   6.188  46.623  1.00  0.00           C  
HETATM   13  H   UNK     1       8.661  11.010  44.105  1.00  0.00           H  
HETATM   14  H   UNK     1      11.180  10.057  43.782  1.00  0.00           H  
HETATM   15  H   UNK     1      11.338   8.705  41.573  1.00  0.00           H  
HETATM   16  H   UNK     1       9.515   8.131  41.964  1.00  0.00           H  
HETATM   17  H   UNK     1       7.160   9.918  42.140  1.00  0.00           H  
HETATM   18  H   UNK     1       8.226   8.372  42.346  1.00  0.00           H  
HETATM   19  H   UNK     1      10.266   6.221  42.681  1.00  0.00           H  
HETATM   20  H   UNK     1      12.054   6.784  42.412  1.00  0.00           H  
HETATM   21  H   UNK     1       6.853   9.304  44.849  1.00  0.00           H  
HETATM   22  H   UNK     1       5.723   8.763  43.404  1.00  0.00           H  
HETATM   23  H   UNK     1      11.405   8.117  44.807  1.00  0.00           H  
HETATM   24  H   UNK     1      10.421   6.522  44.971  1.00  0.00           H  
HETATM   25  H   UNK     1       5.913   6.695  44.263  1.00  0.00           H  
HETATM   26  H   UNK     1       7.673   6.782  43.482  1.00  0.00           H  
HETATM   27  H   UNK     1      12.362   5.603  45.763  1.00  0.00           H  
HETATM   28  H   UNK     1      13.395   7.047  45.082  1.00  0.00           H  
HETATM   29  H   UNK     1       8.649   7.103  45.790  1.00  0.00           H  
HETATM   30  H   UNK     1      12.315   4.889  43.169  1.00  0.00           H  
HETATM   31  H   UNK     1      13.812   5.989  43.050  1.00  0.00           H  
HETATM   32  H   UNK     1      13.811   4.542  44.221  1.00  0.00           H  
HETATM   33  H   UNK     1       5.677   5.955  46.394  1.00  0.00           H  
HETATM   34  H   UNK     1       7.148   5.929  47.608  1.00  0.00           H  
CONECT    1    4    2   13                                            
CONECT    2    3    1   14                                            
CONECT    3    5    2   15   16                                       
CONECT    4    1    6   17   18                                       
CONECT    5    3    7   19   20                                       
CONECT    6    4    8   21   22                                       
CONECT    7    5    9   23   24                                       
CONECT    8    6   10   25   26                                       
CONECT    9   11    7   27   28                                       
CONECT   10    8   12   29                                            
CONECT   11    9   30   31   32                                       
CONECT   12   10   33   34                                            
CONECT   13    1                                                      
CONECT   14    2                                                      
CONECT   15    3                                                      
CONECT   16    3                                                      
CONECT   17    4                                                      
CONECT   18    4                                                      
CONECT   19    5                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   11                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-42 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       9.952  32.523  59.472  1.00  0.00           C  
HETATM    2  C   UNK     1      10.854  32.250  58.218  1.00  0.00           C  
HETATM    3  C   UNK     1      10.168  31.219  57.291  1.00  0.00           C  
HETATM    4  C   UNK     1       9.446  33.934  59.781  1.00  0.00           C  
HETATM    5  C   UNK     1       8.766  30.826  57.730  1.00  0.00           C  
HETATM    6  C   UNK     1      10.113  34.905  58.805  1.00  0.00           C  
HETATM    7  C   UNK     1       7.627  30.803  56.719  1.00  0.00           C  
HETATM    8  C   UNK     1      10.991  35.988  59.479  1.00  0.00           C  
HETATM    9  C   UNK     1       7.913  31.107  55.201  1.00  0.00           C  
HETATM   10  C   UNK     1      11.519  35.737  60.874  1.00  0.00           C  
HETATM   11  C   UNK     1       7.314  30.126  54.107  1.00  0.00           C  
HETATM   12  C   UNK     1      13.000  35.645  60.673  1.00  0.00           C  
HETATM   13  H   UNK     1       9.029  31.865  59.358  1.00  0.00           H  
HETATM   14  H   UNK     1      10.658  32.312  60.341  1.00  0.00           H  
HETATM   15  H   UNK     1      11.861  31.841  58.559  1.00  0.00           H  
HETATM   16  H   UNK     1      11.007  33.225  57.647  1.00  0.00           H  
HETATM   17  H   UNK     1      10.812  30.278  57.265  1.00  0.00           H  
HETATM   18  H   UNK     1      10.067  31.712  56.268  1.00  0.00           H  
HETATM   19  H   UNK     1       9.717  34.215  60.852  1.00  0.00           H  
HETATM   20  H   UNK     1       8.312  33.979  59.670  1.00  0.00           H  
HETATM   21  H   UNK     1       8.573  30.559  58.781  1.00  0.00           H  
HETATM   22  H   UNK     1       9.295  35.429  58.209  1.00  0.00           H  
HETATM   23  H   UNK     1      10.810  34.282  58.153  1.00  0.00           H  
HETATM   24  H   UNK     1       6.602  30.573  57.051  1.00  0.00           H  
HETATM   25  H   UNK     1      11.894  36.155  58.804  1.00  0.00           H  
HETATM   26  H   UNK     1      10.284  36.873  59.608  1.00  0.00           H  
HETATM   27  H   UNK     1       8.514  31.981  54.905  1.00  0.00           H  
HETATM   28  H   UNK     1      11.255  36.600  61.571  1.00  0.00           H  
HETATM   29  H   UNK     1      11.076  34.804  61.356  1.00  0.00           H  
HETATM   30  H   UNK     1       6.714  29.256  54.417  1.00  0.00           H  
HETATM   31  H   UNK     1       7.498  30.315  53.038  1.00  0.00           H  
HETATM   32  H   UNK     1      13.311  34.548  60.631  1.00  0.00           H  
HETATM   33  H   UNK     1      13.284  36.157  59.695  1.00  0.00           H  
HETATM   34  H   UNK     1      13.534  36.157  61.540  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    7    3   21                                            
CONECT    6    8    4   22   23                                       
CONECT    7    9    5   24                                            
CONECT    8    6   10   25   26                                       
CONECT    9   11    7   27                                            
CONECT   10    8   12   28   29                                       
CONECT   11    9   30   31                                            
CONECT   12   10   32   33   34                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    6                                                      
CONECT   23    6                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28   10                                                      
CONECT   29   10                                                      
CONECT   30   11                                                      
CONECT   31   11                                                      
CONECT   32   12                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-43 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      11.680  43.235  25.531  1.00  0.00           C  
HETATM    2  C   UNK     1      12.180  42.094  26.293  1.00  0.00           C  
HETATM    3  C   UNK     1      11.161  41.349  27.186  1.00  0.00           C  
HETATM    4  C   UNK     1      10.403  43.924  26.023  1.00  0.00           C  
HETATM    5  C   UNK     1      10.780  39.902  26.696  1.00  0.00           C  
HETATM    6  C   UNK     1      10.577  45.349  26.563  1.00  0.00           C  
HETATM    7  C   UNK     1      11.070  38.969  27.868  1.00  0.00           C  
HETATM    8  C   UNK     1      12.031  45.817  26.602  1.00  0.00           C  
HETATM    9  C   UNK     1      11.832  39.600  29.062  1.00  0.00           C  
HETATM   10  C   UNK     1      12.572  46.207  27.952  1.00  0.00           C  
HETATM   11  C   UNK     1      12.850  38.602  29.658  1.00  0.00           C  
HETATM   12  C   UNK     1      11.586  45.835  29.094  1.00  0.00           C  
HETATM   13  H   UNK     1      11.482  42.872  24.468  1.00  0.00           H  
HETATM   14  H   UNK     1      12.492  44.028  25.639  1.00  0.00           H  
HETATM   15  H   UNK     1      12.602  41.341  25.549  1.00  0.00           H  
HETATM   16  H   UNK     1      12.945  42.533  27.016  1.00  0.00           H  
HETATM   17  H   UNK     1      11.605  41.262  28.233  1.00  0.00           H  
HETATM   18  H   UNK     1      10.200  41.960  27.152  1.00  0.00           H  
HETATM   19  H   UNK     1       9.671  43.969  25.150  1.00  0.00           H  
HETATM   20  H   UNK     1      10.036  43.302  26.905  1.00  0.00           H  
HETATM   21  H   UNK     1       9.676  39.857  26.418  1.00  0.00           H  
HETATM   22  H   UNK     1      11.375  39.605  25.770  1.00  0.00           H  
HETATM   23  H   UNK     1       9.987  46.061  25.897  1.00  0.00           H  
HETATM   24  H   UNK     1      10.198  45.346  27.639  1.00  0.00           H  
HETATM   25  H   UNK     1      10.073  38.578  28.257  1.00  0.00           H  
HETATM   26  H   UNK     1      11.758  38.160  27.455  1.00  0.00           H  
HETATM   27  H   UNK     1      12.679  44.970  26.200  1.00  0.00           H  
HETATM   28  H   UNK     1      12.060  46.770  25.977  1.00  0.00           H  
HETATM   29  H   UNK     1      12.387  40.528  28.702  1.00  0.00           H  
HETATM   30  H   UNK     1      11.077  39.875  29.871  1.00  0.00           H  
HETATM   31  H   UNK     1      13.560  45.665  28.126  1.00  0.00           H  
HETATM   32  H   UNK     1      12.720  47.338  27.964  1.00  0.00           H  
HETATM   33  H   UNK     1      12.501  37.536  29.454  1.00  0.00           H  
HETATM   34  H   UNK     1      13.870  38.767  29.176  1.00  0.00           H  
HETATM   35  H   UNK     1      12.930  38.767  30.783  1.00  0.00           H  
HETATM   36  H   UNK     1      11.513  44.701  29.179  1.00  0.00           H  
HETATM   37  H   UNK     1      11.965  46.266  30.079  1.00  0.00           H  
HETATM   38  H   UNK     1      10.556  46.266  28.862  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9    7   11   29   30                                       
CONECT   10    8   12   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-44 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      42.359  43.305  39.551  1.00  0.00           C  
HETATM    2  C   UNK     1      42.569  41.970  40.308  1.00  0.00           C  
HETATM    3  C   UNK     1      43.917  41.267  40.038  1.00  0.00           C  
HETATM    4  C   UNK     1      42.017  44.573  40.394  1.00  0.00           C  
HETATM    5  C   UNK     1      43.909  39.733  39.998  1.00  0.00           C  
HETATM    6  C   UNK     1      41.806  44.026  41.828  1.00  0.00           C  
HETATM    7  C   UNK     1      44.317  39.126  38.647  1.00  0.00           C  
HETATM    8  C   UNK     1      40.701  44.801  42.537  1.00  0.00           C  
HETATM    9  C   UNK     1      45.742  38.514  38.657  1.00  0.00           C  
HETATM   10  C   UNK     1      41.080  45.704  43.705  1.00  0.00           C  
HETATM   11  C   UNK     1      46.547  38.668  39.974  1.00  0.00           C  
HETATM   12  C   UNK     1      40.769  47.211  43.404  1.00  0.00           C  
HETATM   13  H   UNK     1      43.320  43.526  38.979  1.00  0.00           H  
HETATM   14  H   UNK     1      41.434  43.129  38.909  1.00  0.00           H  
HETATM   15  H   UNK     1      42.499  42.183  41.426  1.00  0.00           H  
HETATM   16  H   UNK     1      41.760  41.261  39.929  1.00  0.00           H  
HETATM   17  H   UNK     1      44.641  41.586  40.859  1.00  0.00           H  
HETATM   18  H   UNK     1      44.212  41.589  38.985  1.00  0.00           H  
HETATM   19  H   UNK     1      42.878  45.321  40.368  1.00  0.00           H  
HETATM   20  H   UNK     1      41.104  45.129  39.998  1.00  0.00           H  
HETATM   21  H   UNK     1      42.854  39.377  40.244  1.00  0.00           H  
HETATM   22  H   UNK     1      44.687  39.387  40.756  1.00  0.00           H  
HETATM   23  H   UNK     1      41.516  42.925  41.771  1.00  0.00           H  
HETATM   24  H   UNK     1      42.776  44.147  42.415  1.00  0.00           H  
HETATM   25  H   UNK     1      44.281  39.945  37.856  1.00  0.00           H  
HETATM   26  H   UNK     1      43.588  38.279  38.423  1.00  0.00           H  
HETATM   27  H   UNK     1      40.195  45.457  41.755  1.00  0.00           H  
HETATM   28  H   UNK     1      40.052  43.992  43.009  1.00  0.00           H  
HETATM   29  H   UNK     1      46.159  37.998  37.777  1.00  0.00           H  
HETATM   30  H   UNK     1      40.490  45.382  44.626  1.00  0.00           H  
HETATM   31  H   UNK     1      42.202  45.602  43.879  1.00  0.00           H  
HETATM   32  H   UNK     1      46.100  39.190  40.835  1.00  0.00           H  
HETATM   33  H   UNK     1      47.566  38.256  40.048  1.00  0.00           H  
HETATM   34  H   UNK     1      39.641  47.368  43.373  1.00  0.00           H  
HETATM   35  H   UNK     1      41.221  47.863  44.223  1.00  0.00           H  
HETATM   36  H   UNK     1      41.221  47.499  42.397  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9    7   11   29                                            
CONECT   10    8   12   30   31                                       
CONECT   11    9   32   33                                            
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-45 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       7.264  13.828  41.212  1.00  0.00           C  
HETATM    2  C   UNK     1       8.199  12.615  41.062  1.00  0.00           C  
HETATM    3  C   UNK     1       9.224  12.630  39.916  1.00  0.00           C  
HETATM    4  C   UNK     1       5.786  13.324  41.239  1.00  0.00           C  
HETATM    5  C   UNK     1       9.188  13.940  39.089  1.00  0.00           C  
HETATM    6  C   UNK     1       5.611  11.819  41.587  1.00  0.00           C  
HETATM    7  C   UNK     1      10.420  14.833  39.320  1.00  0.00           C  
HETATM    8  C   UNK     1       4.768  11.737  42.873  1.00  0.00           C  
HETATM    9  C   UNK     1      11.577  14.332  40.189  1.00  0.00           C  
HETATM   10  C   UNK     1       3.240  11.519  42.668  1.00  0.00           C  
HETATM   11  C   UNK     1      11.834  14.938  41.613  1.00  0.00           C  
HETATM   12  C   UNK     1       2.956  11.287  41.148  1.00  0.00           C  
HETATM   13  H   UNK     1       7.500  14.375  42.184  1.00  0.00           H  
HETATM   14  H   UNK     1       7.414  14.544  40.338  1.00  0.00           H  
HETATM   15  H   UNK     1       7.540  11.696  40.915  1.00  0.00           H  
HETATM   16  H   UNK     1       8.832  12.625  42.010  1.00  0.00           H  
HETATM   17  H   UNK     1       9.004  11.754  39.220  1.00  0.00           H  
HETATM   18  H   UNK     1      10.261  12.550  40.384  1.00  0.00           H  
HETATM   19  H   UNK     1       5.217  13.935  42.016  1.00  0.00           H  
HETATM   20  H   UNK     1       5.386  13.455  40.179  1.00  0.00           H  
HETATM   21  H   UNK     1       8.255  14.527  39.381  1.00  0.00           H  
HETATM   22  H   UNK     1       9.180  13.648  37.988  1.00  0.00           H  
HETATM   23  H   UNK     1       5.076  11.283  40.735  1.00  0.00           H  
HETATM   24  H   UNK     1       6.625  11.322  41.739  1.00  0.00           H  
HETATM   25  H   UNK     1      10.856  15.064  38.292  1.00  0.00           H  
HETATM   26  H   UNK     1      10.002  15.708  39.920  1.00  0.00           H  
HETATM   27  H   UNK     1       5.164  10.868  43.496  1.00  0.00           H  
HETATM   28  H   UNK     1       4.871  12.754  43.377  1.00  0.00           H  
HETATM   29  H   UNK     1      12.237  13.536  39.809  1.00  0.00           H  
HETATM   30  H   UNK     1       2.671  12.440  43.026  1.00  0.00           H  
HETATM   31  H   UNK     1       2.897  10.610  43.266  1.00  0.00           H  
HETATM   32  H   UNK     1      11.179  15.734  41.999  1.00  0.00           H  
HETATM   33  H   UNK     1      12.671  14.567  42.226  1.00  0.00           H  
HETATM   34  H   UNK     1       2.916  10.168  40.934  1.00  0.00           H  
HETATM   35  H   UNK     1       1.957  11.762  40.871  1.00  0.00           H  
HETATM   36  H   UNK     1       3.788  11.762  40.529  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9    7   11   29                                            
CONECT   10   12    8   30   31                                       
CONECT   11    9   32   33                                            
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-46 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      17.962  14.193  35.040  1.00  0.00           C  
HETATM    2  C   UNK     1      19.213  14.611  34.232  1.00  0.00           C  
HETATM    3  C   UNK     1      19.663  16.071  33.996  1.00  0.00           C  
HETATM    4  C   UNK     1      18.374  13.007  35.981  1.00  0.00           C  
HETATM    5  C   UNK     1      18.793  17.054  34.799  1.00  0.00           C  
HETATM    6  C   UNK     1      19.788  12.393  35.579  1.00  0.00           C  
HETATM    7  C   UNK     1      17.946  17.985  33.974  1.00  0.00           C  
HETATM    8  C   UNK     1      20.708  12.221  36.807  1.00  0.00           C  
HETATM    9  C   UNK     1      17.718  17.517  32.538  1.00  0.00           C  
HETATM   10  C   UNK     1      19.975  12.409  38.112  1.00  0.00           C  
HETATM   11  C   UNK     1      16.363  16.936  32.125  1.00  0.00           C  
HETATM   12  C   UNK     1      20.479  11.562  39.230  1.00  0.00           C  
HETATM   13  H   UNK     1      17.592  15.072  35.664  1.00  0.00           H  
HETATM   14  H   UNK     1      17.124  13.871  34.337  1.00  0.00           H  
HETATM   15  H   UNK     1      19.068  14.165  33.193  1.00  0.00           H  
HETATM   16  H   UNK     1      20.040  14.249  34.928  1.00  0.00           H  
HETATM   17  H   UNK     1      20.750  16.183  34.321  1.00  0.00           H  
HETATM   18  H   UNK     1      19.552  16.310  32.887  1.00  0.00           H  
HETATM   19  H   UNK     1      18.429  13.389  37.054  1.00  0.00           H  
HETATM   20  H   UNK     1      17.589  12.185  35.879  1.00  0.00           H  
HETATM   21  H   UNK     1      19.485  17.689  35.446  1.00  0.00           H  
HETATM   22  H   UNK     1      18.066  16.414  35.399  1.00  0.00           H  
HETATM   23  H   UNK     1      19.624  11.373  35.096  1.00  0.00           H  
HETATM   24  H   UNK     1      20.294  13.113  34.854  1.00  0.00           H  
HETATM   25  H   UNK     1      18.459  19.002  33.941  1.00  0.00           H  
HETATM   26  H   UNK     1      16.921  18.023  34.472  1.00  0.00           H  
HETATM   27  H   UNK     1      21.154  11.172  36.786  1.00  0.00           H  
HETATM   28  H   UNK     1      21.518  13.022  36.747  1.00  0.00           H  
HETATM   29  H   UNK     1      18.530  17.599  31.798  1.00  0.00           H  
HETATM   30  H   UNK     1      20.072  13.502  38.421  1.00  0.00           H  
HETATM   31  H   UNK     1      18.895  12.094  37.926  1.00  0.00           H  
HETATM   32  H   UNK     1      15.551  16.854  32.865  1.00  0.00           H  
HETATM   33  H   UNK     1      16.200  16.599  31.089  1.00  0.00           H  
HETATM   34  H   UNK     1      19.596  11.127  39.805  1.00  0.00           H  
HETATM   35  H   UNK     1      21.113  10.714  38.808  1.00  0.00           H  
HETATM   36  H   UNK     1      21.113  12.198  39.932  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9   11    7   29                                            
CONECT   10    8   12   30   31                                       
CONECT   11    9   32   33                                            
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-47 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      26.165  45.382  52.515  1.00  0.00           C  
HETATM    2  C   UNK     1      26.026  43.891  52.760  1.00  0.00           C  
HETATM    3  C   UNK     1      25.299  43.627  54.088  1.00  0.00           C  
HETATM    4  C   UNK     1      26.619  45.790  51.139  1.00  0.00           C  
HETATM    5  C   UNK     1      25.814  42.426  54.862  1.00  0.00           C  
HETATM    6  C   UNK     1      26.806  44.571  50.245  1.00  0.00           C  
HETATM    7  C   UNK     1      24.839  41.221  54.822  1.00  0.00           C  
HETATM    8  C   UNK     1      28.154  44.517  49.569  1.00  0.00           C  
HETATM    9  C   UNK     1      25.397  39.883  54.435  1.00  0.00           C  
HETATM   10  C   UNK     1      29.248  45.483  50.018  1.00  0.00           C  
HETATM   11  C   UNK     1      24.637  39.225  53.295  1.00  0.00           C  
HETATM   12  C   UNK     1      29.915  46.207  48.849  1.00  0.00           C  
HETATM   13  H   UNK     1      26.920  45.789  53.266  1.00  0.00           H  
HETATM   14  H   UNK     1      25.114  45.809  52.629  1.00  0.00           H  
HETATM   15  H   UNK     1      25.430  43.425  51.908  1.00  0.00           H  
HETATM   16  H   UNK     1      27.067  43.428  52.813  1.00  0.00           H  
HETATM   17  H   UNK     1      25.414  44.550  54.746  1.00  0.00           H  
HETATM   18  H   UNK     1      24.214  43.399  53.822  1.00  0.00           H  
HETATM   19  H   UNK     1      27.610  46.347  51.223  1.00  0.00           H  
HETATM   20  H   UNK     1      25.823  46.462  50.677  1.00  0.00           H  
HETATM   21  H   UNK     1      26.811  42.103  54.412  1.00  0.00           H  
HETATM   22  H   UNK     1      25.925  42.742  55.952  1.00  0.00           H  
HETATM   23  H   UNK     1      25.999  44.588  49.439  1.00  0.00           H  
HETATM   24  H   UNK     1      26.732  43.651  50.915  1.00  0.00           H  
HETATM   25  H   UNK     1      24.015  41.475  54.077  1.00  0.00           H  
HETATM   26  H   UNK     1      24.501  41.089  55.903  1.00  0.00           H  
HETATM   27  H   UNK     1      27.978  44.705  48.458  1.00  0.00           H  
HETATM   28  H   UNK     1      28.561  43.491  49.854  1.00  0.00           H  
HETATM   29  H   UNK     1      25.354  39.196  55.343  1.00  0.00           H  
HETATM   30  H   UNK     1      26.465  40.052  54.076  1.00  0.00           H  
HETATM   31  H   UNK     1      30.044  44.894  50.584  1.00  0.00           H  
HETATM   32  H   UNK     1      28.758  46.273  50.678  1.00  0.00           H  
HETATM   33  H   UNK     1      24.704  38.091  53.397  1.00  0.00           H  
HETATM   34  H   UNK     1      23.543  39.545  53.333  1.00  0.00           H  
HETATM   35  H   UNK     1      25.092  39.545  52.300  1.00  0.00           H  
HETATM   36  H   UNK     1      29.114  46.634  48.160  1.00  0.00           H  
HETATM   37  H   UNK     1      30.564  47.055  49.248  1.00  0.00           H  
HETATM   38  H   UNK     1      30.564  45.472  48.268  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10   12    8   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-48 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      12.045   8.938  64.142  1.00  0.00           C  
HETATM    2  C   UNK     1      11.953   8.426  65.552  1.00  0.00           C  
HETATM    3  C   UNK     1      10.583   7.852  65.752  1.00  0.00           C  
HETATM    4  C   UNK     1      10.725   8.796  63.434  1.00  0.00           C  
HETATM    5  C   UNK     1       9.970   8.470  67.048  1.00  0.00           C  
HETATM    6  C   UNK     1      10.777   7.923  62.196  1.00  0.00           C  
HETATM    7  C   UNK     1      10.929   9.276  67.900  1.00  0.00           C  
HETATM    8  C   UNK     1      12.208   7.446  61.870  1.00  0.00           C  
HETATM    9  C   UNK     1      10.412  10.664  68.138  1.00  0.00           C  
HETATM   10  C   UNK     1      12.716   7.970  60.490  1.00  0.00           C  
HETATM   11  C   UNK     1       9.944  11.105  69.521  1.00  0.00           C  
HETATM   12  C   UNK     1      11.782   8.631  59.518  1.00  0.00           C  
HETATM   13  H   UNK     1      12.836   8.341  63.579  1.00  0.00           H  
HETATM   14  H   UNK     1      12.326  10.042  64.172  1.00  0.00           H  
HETATM   15  H   UNK     1      12.740   7.618  65.721  1.00  0.00           H  
HETATM   16  H   UNK     1      12.138   9.274  66.291  1.00  0.00           H  
HETATM   17  H   UNK     1       9.925   8.106  64.856  1.00  0.00           H  
HETATM   18  H   UNK     1      10.647   6.718  65.853  1.00  0.00           H  
HETATM   19  H   UNK     1      10.372   9.835  63.124  1.00  0.00           H  
HETATM   20  H   UNK     1      10.012   8.288  64.164  1.00  0.00           H  
HETATM   21  H   UNK     1       9.113   9.155  66.739  1.00  0.00           H  
HETATM   22  H   UNK     1       9.643   7.588  67.692  1.00  0.00           H  
HETATM   23  H   UNK     1      10.380   8.521  61.310  1.00  0.00           H  
HETATM   24  H   UNK     1      10.141   6.999  62.397  1.00  0.00           H  
HETATM   25  H   UNK     1      11.063   8.753  68.904  1.00  0.00           H  
HETATM   26  H   UNK     1      11.923   9.352  67.348  1.00  0.00           H  
HETATM   27  H   UNK     1      12.217   6.306  61.854  1.00  0.00           H  
HETATM   28  H   UNK     1      12.901   7.862  62.674  1.00  0.00           H  
HETATM   29  H   UNK     1      10.371  11.377  67.299  1.00  0.00           H  
HETATM   30  H   UNK     1      13.779   7.853  60.225  1.00  0.00           H  
HETATM   31  H   UNK     1       9.981  10.400  70.366  1.00  0.00           H  
HETATM   32  H   UNK     1       9.568  12.129  69.675  1.00  0.00           H  
HETATM   33  H   UNK     1      10.718   8.753  59.773  1.00  0.00           H  
HETATM   34  H   UNK     1      12.161   8.994  58.549  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9    7   11   29                                            
CONECT   10   12    8   30                                            
CONECT   11    9   31   32                                            
CONECT   12   10   33   34                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-49 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      16.259   6.325  58.505  1.00  0.00           C  
HETATM    2  C   UNK     1      15.177   6.435  57.463  1.00  0.00           C  
HETATM    3  C   UNK     1      15.385   5.550  56.234  1.00  0.00           C  
HETATM    4  C   UNK     1      16.728   7.639  59.210  1.00  0.00           C  
HETATM    5  C   UNK     1      14.235   4.672  55.728  1.00  0.00           C  
HETATM    6  C   UNK     1      16.265   8.920  58.604  1.00  0.00           C  
HETATM    7  C   UNK     1      13.030   4.875  56.704  1.00  0.00           C  
HETATM    8  C   UNK     1      17.303  10.029  58.347  1.00  0.00           C  
HETATM    9  C   UNK     1      11.658   5.176  56.041  1.00  0.00           C  
HETATM   10  C   UNK     1      18.744   9.632  58.000  1.00  0.00           C  
HETATM   11  C   UNK     1      11.132   6.501  56.711  1.00  0.00           C  
HETATM   12  C   UNK     1      19.354  10.340  56.785  1.00  0.00           C  
HETATM   13  H   UNK     1      16.704   5.351  58.762  1.00  0.00           H  
HETATM   14  H   UNK     1      15.126   7.520  57.116  1.00  0.00           H  
HETATM   15  H   UNK     1      14.213   6.080  57.958  1.00  0.00           H  
HETATM   16  H   UNK     1      16.254   4.852  56.473  1.00  0.00           H  
HETATM   17  H   UNK     1      15.539   6.300  55.389  1.00  0.00           H  
HETATM   18  H   UNK     1      17.368   7.619  60.106  1.00  0.00           H  
HETATM   19  H   UNK     1      13.940   4.987  54.673  1.00  0.00           H  
HETATM   20  H   UNK     1      14.548   3.577  55.696  1.00  0.00           H  
HETATM   21  H   UNK     1      15.474   9.355  59.301  1.00  0.00           H  
HETATM   22  H   UNK     1      15.909   8.624  57.563  1.00  0.00           H  
HETATM   23  H   UNK     1      12.917   3.923  57.322  1.00  0.00           H  
HETATM   24  H   UNK     1      13.284   5.802  57.317  1.00  0.00           H  
HETATM   25  H   UNK     1      17.351  10.668  59.291  1.00  0.00           H  
HETATM   26  H   UNK     1      16.925  10.545  57.403  1.00  0.00           H  
HETATM   27  H   UNK     1      11.785   5.323  54.918  1.00  0.00           H  
HETATM   28  H   UNK     1      10.925   4.314  56.189  1.00  0.00           H  
HETATM   29  H   UNK     1      19.304   8.886  58.586  1.00  0.00           H  
HETATM   30  H   UNK     1       9.992   6.501  56.711  1.00  0.00           H  
HETATM   31  H   UNK     1      11.511   6.561  57.784  1.00  0.00           H  
HETATM   32  H   UNK     1      11.511   7.401  56.122  1.00  0.00           H  
HETATM   33  H   UNK     1      18.762  11.080  56.224  1.00  0.00           H  
HETATM   34  H   UNK     1      20.385  10.108  56.473  1.00  0.00           H  
CONECT    1    2    4   13                                            
CONECT    2    3    1   14   15                                       
CONECT    3    5    2   16   17                                       
CONECT    4    1    6   18                                            
CONECT    5    3    7   19   20                                       
CONECT    6    8    4   21   22                                       
CONECT    7    5    9   23   24                                       
CONECT    8   10    6   25   26                                       
CONECT    9    7   11   27   28                                       
CONECT   10   12    8   29                                            
CONECT   11    9   30   31   32                                       
CONECT   12   10   33   34                                            
CONECT   13    1                                                      
CONECT   14    2                                                      
CONECT   15    2                                                      
CONECT   16    3                                                      
CONECT   17    3                                                      
CONECT   18    4                                                      
CONECT   19    5                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   11                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-50 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       8.655   5.317  31.320  1.00  0.00           C  
HETATM    2  C   UNK     1       7.929   4.092  31.791  1.00  0.00           C  
HETATM    3  C   UNK     1       6.725   4.145  32.717  1.00  0.00           C  
HETATM    4  C   UNK     1      10.114   5.275  31.845  1.00  0.00           C  
HETATM    5  C   UNK     1       6.404   5.634  33.015  1.00  0.00           C  
HETATM    6  C   UNK     1      10.457   6.221  32.970  1.00  0.00           C  
HETATM    7  C   UNK     1       6.598   6.102  34.466  1.00  0.00           C  
HETATM    8  C   UNK     1      11.183   5.755  34.259  1.00  0.00           C  
HETATM    9  C   UNK     1       6.984   4.967  35.404  1.00  0.00           C  
HETATM   10  C   UNK     1      11.379   4.241  34.225  1.00  0.00           C  
HETATM   11  C   UNK     1       5.942   4.576  36.420  1.00  0.00           C  
HETATM   12  C   UNK     1      10.909   3.571  35.526  1.00  0.00           C  
HETATM   13  H   UNK     1       8.660   5.344  30.180  1.00  0.00           H  
HETATM   14  H   UNK     1       8.131   6.250  31.714  1.00  0.00           H  
HETATM   15  H   UNK     1       7.578   3.554  30.850  1.00  0.00           H  
HETATM   16  H   UNK     1       8.712   3.609  32.465  1.00  0.00           H  
HETATM   17  H   UNK     1       5.829   3.651  32.214  1.00  0.00           H  
HETATM   18  H   UNK     1       6.950   3.591  33.688  1.00  0.00           H  
HETATM   19  H   UNK     1      10.318   4.215  32.211  1.00  0.00           H  
HETATM   20  H   UNK     1      10.758   5.608  30.966  1.00  0.00           H  
HETATM   21  H   UNK     1       7.077   6.273  32.352  1.00  0.00           H  
HETATM   22  H   UNK     1       5.289   5.750  32.808  1.00  0.00           H  
HETATM   23  H   UNK     1      11.114   7.032  32.513  1.00  0.00           H  
HETATM   24  H   UNK     1       9.424   6.493  33.370  1.00  0.00           H  
HETATM   25  H   UNK     1       7.422   6.889  34.487  1.00  0.00           H  
HETATM   26  H   UNK     1       5.602   6.522  34.827  1.00  0.00           H  
HETATM   27  H   UNK     1      12.199   6.267  34.326  1.00  0.00           H  
HETATM   28  H   UNK     1      10.552   6.032  35.167  1.00  0.00           H  
HETATM   29  H   UNK     1       7.962   4.464  35.344  1.00  0.00           H  
HETATM   30  H   UNK     1      10.782   3.812  33.353  1.00  0.00           H  
HETATM   31  H   UNK     1      12.493   4.033  34.103  1.00  0.00           H  
HETATM   32  H   UNK     1       4.975   5.103  36.448  1.00  0.00           H  
HETATM   33  H   UNK     1       6.146   3.763  37.134  1.00  0.00           H  
HETATM   34  H   UNK     1       9.769   3.556  35.556  1.00  0.00           H  
HETATM   35  H   UNK     1      11.305   2.503  35.568  1.00  0.00           H  
HETATM   36  H   UNK     1      11.304   4.159  36.420  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9    7   11   29                                            
CONECT   10    8   12   30   31                                       
CONECT   11    9   32   33                                            
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-51 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       9.406  36.400  50.942  1.00  0.00           C  
HETATM    2  C   UNK     1      10.175  35.769  52.173  1.00  0.00           C  
HETATM    3  C   UNK     1      10.927  36.803  53.029  1.00  0.00           C  
HETATM    4  C   UNK     1       7.976  35.921  50.816  1.00  0.00           C  
HETATM    5  C   UNK     1      12.351  36.470  53.544  1.00  0.00           C  
HETATM    6  C   UNK     1       6.917  37.025  50.651  1.00  0.00           C  
HETATM    7  C   UNK     1      12.450  36.092  55.025  1.00  0.00           C  
HETATM    8  C   UNK     1       7.654  38.404  50.474  1.00  0.00           C  
HETATM    9  C   UNK     1      13.682  36.662  55.740  1.00  0.00           C  
HETATM   10  C   UNK     1       7.203  39.146  49.144  1.00  0.00           C  
HETATM   11  C   UNK     1      14.746  35.796  56.422  1.00  0.00           C  
HETATM   12  C   UNK     1       8.335  39.545  48.147  1.00  0.00           C  
HETATM   13  H   UNK     1       9.965  36.125  49.987  1.00  0.00           H  
HETATM   14  H   UNK     1       9.369  37.527  51.111  1.00  0.00           H  
HETATM   15  H   UNK     1       9.416  35.236  52.836  1.00  0.00           H  
HETATM   16  H   UNK     1      10.956  35.056  51.747  1.00  0.00           H  
HETATM   17  H   UNK     1      11.014  37.752  52.404  1.00  0.00           H  
HETATM   18  H   UNK     1      10.305  36.870  53.981  1.00  0.00           H  
HETATM   19  H   UNK     1       7.720  35.328  51.756  1.00  0.00           H  
HETATM   20  H   UNK     1       7.937  35.305  49.858  1.00  0.00           H  
HETATM   21  H   UNK     1      12.749  35.594  52.932  1.00  0.00           H  
HETATM   22  H   UNK     1      12.956  37.429  53.427  1.00  0.00           H  
HETATM   23  H   UNK     1       6.252  37.061  51.575  1.00  0.00           H  
HETATM   24  H   UNK     1       6.269  36.810  49.738  1.00  0.00           H  
HETATM   25  H   UNK     1      11.518  36.479  55.555  1.00  0.00           H  
HETATM   26  H   UNK     1      12.543  34.957  55.067  1.00  0.00           H  
HETATM   27  H   UNK     1       8.778  38.219  50.431  1.00  0.00           H  
HETATM   28  H   UNK     1       7.383  39.068  51.361  1.00  0.00           H  
HETATM   29  H   UNK     1      13.808  37.756  55.764  1.00  0.00           H  
HETATM   30  H   UNK     1       6.144  39.368  48.937  1.00  0.00           H  
HETATM   31  H   UNK     1      14.650  34.698  56.415  1.00  0.00           H  
HETATM   32  H   UNK     1      15.608  36.270  56.918  1.00  0.00           H  
HETATM   33  H   UNK     1       9.385  39.309  48.383  1.00  0.00           H  
HETATM   34  H   UNK     1       8.084  40.062  47.208  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9    7   11   29                                            
CONECT   10   12    8   30                                            
CONECT   11    9   31   32                                            
CONECT   12   10   33   34                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-52 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      10.611  35.701  41.894  1.00  0.00           C  
HETATM    2  C   UNK     1      11.734  35.942  40.874  1.00  0.00           C  
HETATM    3  C   UNK     1      11.900  34.769  39.910  1.00  0.00           C  
HETATM    4  C   UNK     1       9.874  34.347  41.867  1.00  0.00           C  
HETATM    5  C   UNK     1      11.786  35.295  38.486  1.00  0.00           C  
HETATM    6  C   UNK     1       8.345  34.346  41.951  1.00  0.00           C  
HETATM    7  C   UNK     1      10.855  34.448  37.586  1.00  0.00           C  
HETATM    8  C   UNK     1       7.821  35.768  42.125  1.00  0.00           C  
HETATM    9  C   UNK     1      10.042  33.233  38.229  1.00  0.00           C  
HETATM   10  C   UNK     1       6.997  36.229  40.973  1.00  0.00           C  
HETATM   11  C   UNK     1      10.242  31.846  37.620  1.00  0.00           C  
HETATM   12  C   UNK     1       7.434  37.575  40.341  1.00  0.00           C  
HETATM   13  H   UNK     1      11.069  35.815  42.932  1.00  0.00           H  
HETATM   14  H   UNK     1       9.810  36.462  41.614  1.00  0.00           H  
HETATM   15  H   UNK     1      12.713  36.097  41.436  1.00  0.00           H  
HETATM   16  H   UNK     1      11.457  36.862  40.260  1.00  0.00           H  
HETATM   17  H   UNK     1      11.085  33.996  40.101  1.00  0.00           H  
HETATM   18  H   UNK     1      12.917  34.278  40.065  1.00  0.00           H  
HETATM   19  H   UNK     1      10.158  33.829  40.892  1.00  0.00           H  
HETATM   20  H   UNK     1      10.207  33.829  42.826  1.00  0.00           H  
HETATM   21  H   UNK     1      12.827  35.304  38.021  1.00  0.00           H  
HETATM   22  H   UNK     1      11.331  36.338  38.550  1.00  0.00           H  
HETATM   23  H   UNK     1       7.917  33.902  40.993  1.00  0.00           H  
HETATM   24  H   UNK     1       8.025  33.722  42.850  1.00  0.00           H  
HETATM   25  H   UNK     1      11.501  34.012  36.755  1.00  0.00           H  
HETATM   26  H   UNK     1      10.041  35.182  37.272  1.00  0.00           H  
HETATM   27  H   UNK     1       8.710  36.472  42.240  1.00  0.00           H  
HETATM   28  H   UNK     1       7.151  35.775  43.047  1.00  0.00           H  
HETATM   29  H   UNK     1       9.361  33.389  39.081  1.00  0.00           H  
HETATM   30  H   UNK     1       6.138  35.652  40.595  1.00  0.00           H  
HETATM   31  H   UNK     1      10.927  31.712  36.768  1.00  0.00           H  
HETATM   32  H   UNK     1       9.700  30.980  38.033  1.00  0.00           H  
HETATM   33  H   UNK     1       8.301  38.120  40.750  1.00  0.00           H  
HETATM   34  H   UNK     1       6.879  37.988  39.485  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9    7   11   29                                            
CONECT   10   12    8   30                                            
CONECT   11    9   31   32                                            
CONECT   12   10   33   34                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-53 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      30.456  17.217  42.146  1.00  0.00           C  
HETATM    2  C   UNK     1      30.298  15.708  41.838  1.00  0.00           C  
HETATM    3  C   UNK     1      30.288  14.855  43.114  1.00  0.00           C  
HETATM    4  C   UNK     1      31.733  17.997  41.629  1.00  0.00           C  
HETATM    5  C   UNK     1      30.523  15.597  44.386  1.00  0.00           C  
HETATM    6  C   UNK     1      31.509  19.239  40.716  1.00  0.00           C  
HETATM    7  C   UNK     1      31.781  15.255  45.197  1.00  0.00           C  
HETATM    8  C   UNK     1      32.325  20.436  41.244  1.00  0.00           C  
HETATM    9  C   UNK     1      32.704  14.222  44.521  1.00  0.00           C  
HETATM   10  C   UNK     1      33.288  20.188  42.484  1.00  0.00           C  
HETATM   11  C   UNK     1      34.224  14.560  44.418  1.00  0.00           C  
HETATM   12  C   UNK     1      33.208  21.132  43.745  1.00  0.00           C  
HETATM   13  H   UNK     1      30.441  17.326  43.281  1.00  0.00           H  
HETATM   14  H   UNK     1      29.601  17.697  41.565  1.00  0.00           H  
HETATM   15  H   UNK     1      29.315  15.548  41.282  1.00  0.00           H  
HETATM   16  H   UNK     1      31.189  15.384  41.206  1.00  0.00           H  
HETATM   17  H   UNK     1      29.271  14.345  43.188  1.00  0.00           H  
HETATM   18  H   UNK     1      31.161  14.128  43.010  1.00  0.00           H  
HETATM   19  H   UNK     1      32.369  17.255  41.042  1.00  0.00           H  
HETATM   20  H   UNK     1      32.211  18.419  42.573  1.00  0.00           H  
HETATM   21  H   UNK     1      30.579  16.706  44.126  1.00  0.00           H  
HETATM   22  H   UNK     1      29.657  15.290  45.060  1.00  0.00           H  
HETATM   23  H   UNK     1      30.402  19.510  40.711  1.00  0.00           H  
HETATM   24  H   UNK     1      31.851  18.992  39.657  1.00  0.00           H  
HETATM   25  H   UNK     1      32.375  16.214  45.359  1.00  0.00           H  
HETATM   26  H   UNK     1      31.425  14.788  46.174  1.00  0.00           H  
HETATM   27  H   UNK     1      32.970  20.813  40.383  1.00  0.00           H  
HETATM   28  H   UNK     1      31.542  21.168  41.631  1.00  0.00           H  
HETATM   29  H   UNK     1      32.304  13.276  44.123  1.00  0.00           H  
HETATM   30  H   UNK     1      34.011  19.357  42.463  1.00  0.00           H  
HETATM   31  H   UNK     1      34.606  15.511  44.822  1.00  0.00           H  
HETATM   32  H   UNK     1      34.916  13.847  43.941  1.00  0.00           H  
HETATM   33  H   UNK     1      32.485  21.963  43.767  1.00  0.00           H  
HETATM   34  H   UNK     1      33.876  20.961  44.605  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9   11    7   29                                            
CONECT   10    8   12   30                                            
CONECT   11    9   31   32                                            
CONECT   12   10   33   34                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-54 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      30.471  21.405  29.823  1.00  0.00           C  
HETATM    2  C   UNK     1      31.691  22.004  30.538  1.00  0.00           C  
HETATM    3  C   UNK     1      32.526  20.809  31.061  1.00  0.00           C  
HETATM    4  C   UNK     1      30.154  19.959  29.638  1.00  0.00           C  
HETATM    5  C   UNK     1      33.892  20.712  30.332  1.00  0.00           C  
HETATM    6  C   UNK     1      28.898  19.470  30.368  1.00  0.00           C  
HETATM    7  C   UNK     1      34.568  22.047  29.919  1.00  0.00           C  
HETATM    8  C   UNK     1      28.891  18.322  31.347  1.00  0.00           C  
HETATM    9  C   UNK     1      34.673  22.165  28.334  1.00  0.00           C  
HETATM   10  C   UNK     1      30.157  17.479  31.564  1.00  0.00           C  
HETATM   11  C   UNK     1      34.092  20.940  27.624  1.00  0.00           C  
HETATM   12  C   UNK     1      30.939  17.467  32.943  1.00  0.00           C  
HETATM   13  H   UNK     1      30.512  21.833  28.767  1.00  0.00           H  
HETATM   14  H   UNK     1      29.666  21.671  30.586  1.00  0.00           H  
HETATM   15  H   UNK     1      32.308  22.627  29.809  1.00  0.00           H  
HETATM   16  H   UNK     1      31.373  22.689  31.392  1.00  0.00           H  
HETATM   17  H   UNK     1      31.943  19.845  30.886  1.00  0.00           H  
HETATM   18  H   UNK     1      32.723  20.968  32.172  1.00  0.00           H  
HETATM   19  H   UNK     1      30.011  19.769  28.523  1.00  0.00           H  
HETATM   20  H   UNK     1      31.028  19.382  30.089  1.00  0.00           H  
HETATM   21  H   UNK     1      33.733  20.099  29.384  1.00  0.00           H  
HETATM   22  H   UNK     1      34.600  20.246  31.094  1.00  0.00           H  
HETATM   23  H   UNK     1      27.946  19.986  30.166  1.00  0.00           H  
HETATM   24  H   UNK     1      35.616  22.089  30.366  1.00  0.00           H  
HETATM   25  H   UNK     1      33.934  22.912  30.306  1.00  0.00           H  
HETATM   26  H   UNK     1      27.974  18.087  31.909  1.00  0.00           H  
HETATM   27  H   UNK     1      35.771  22.270  28.046  1.00  0.00           H  
HETATM   28  H   UNK     1      34.070  23.076  28.010  1.00  0.00           H  
HETATM   29  H   UNK     1      30.534  16.862  30.733  1.00  0.00           H  
HETATM   30  H   UNK     1      32.954  20.989  27.652  1.00  0.00           H  
HETATM   31  H   UNK     1      34.445  20.926  26.540  1.00  0.00           H  
HETATM   32  H   UNK     1      34.445  19.993  28.151  1.00  0.00           H  
HETATM   33  H   UNK     1      30.579  18.077  33.786  1.00  0.00           H  
HETATM   34  H   UNK     1      31.843  16.848  33.058  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23                                            
CONECT    7    9    5   24   25                                       
CONECT    8    6   10   26                                            
CONECT    9   11    7   27   28                                       
CONECT   10    8   12   29                                            
CONECT   11    9   30   31   32                                       
CONECT   12   10   33   34                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    7                                                      
CONECT   25    7                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   11                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-55 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      41.722  31.541  68.472  1.00  0.00           C  
HETATM    2  C   UNK     1      42.968  32.220  67.858  1.00  0.00           C  
HETATM    3  C   UNK     1      43.179  31.919  66.323  1.00  0.00           C  
HETATM    4  C   UNK     1      42.113  30.614  69.615  1.00  0.00           C  
HETATM    5  C   UNK     1      42.034  31.072  65.794  1.00  0.00           C  
HETATM    6  C   UNK     1      43.572  30.672  70.079  1.00  0.00           C  
HETATM    7  C   UNK     1      40.997  31.700  64.793  1.00  0.00           C  
HETATM    8  C   UNK     1      44.065  29.246  70.304  1.00  0.00           C  
HETATM    9  C   UNK     1      41.320  33.174  64.594  1.00  0.00           C  
HETATM   10  C   UNK     1      43.032  28.192  69.836  1.00  0.00           C  
HETATM   11  C   UNK     1      42.027  33.363  63.218  1.00  0.00           C  
HETATM   12  C   UNK     1      42.672  27.077  70.876  1.00  0.00           C  
HETATM   13  H   UNK     1      41.018  32.345  68.869  1.00  0.00           H  
HETATM   14  H   UNK     1      41.209  30.924  67.663  1.00  0.00           H  
HETATM   15  H   UNK     1      43.888  31.857  68.423  1.00  0.00           H  
HETATM   16  H   UNK     1      42.807  33.345  67.951  1.00  0.00           H  
HETATM   17  H   UNK     1      44.161  31.357  66.180  1.00  0.00           H  
HETATM   18  H   UNK     1      43.210  32.904  65.750  1.00  0.00           H  
HETATM   19  H   UNK     1      41.456  30.872  70.510  1.00  0.00           H  
HETATM   20  H   UNK     1      41.970  29.559  69.207  1.00  0.00           H  
HETATM   21  H   UNK     1      41.442  30.713  66.701  1.00  0.00           H  
HETATM   22  H   UNK     1      42.559  30.276  65.168  1.00  0.00           H  
HETATM   23  H   UNK     1      44.210  31.177  69.280  1.00  0.00           H  
HETATM   24  H   UNK     1      43.651  31.270  71.046  1.00  0.00           H  
HETATM   25  H   UNK     1      39.944  31.594  65.218  1.00  0.00           H  
HETATM   26  H   UNK     1      41.055  31.157  63.792  1.00  0.00           H  
HETATM   27  H   UNK     1      44.263  29.098  71.417  1.00  0.00           H  
HETATM   28  H   UNK     1      45.016  29.102  69.692  1.00  0.00           H  
HETATM   29  H   UNK     1      42.010  33.529  65.429  1.00  0.00           H  
HETATM   30  H   UNK     1      40.357  33.783  64.617  1.00  0.00           H  
HETATM   31  H   UNK     1      42.579  28.224  68.833  1.00  0.00           H  
HETATM   32  H   UNK     1      42.259  32.342  62.766  1.00  0.00           H  
HETATM   33  H   UNK     1      41.342  33.942  62.515  1.00  0.00           H  
HETATM   34  H   UNK     1      42.998  33.942  63.367  1.00  0.00           H  
HETATM   35  H   UNK     1      43.146  27.077  71.870  1.00  0.00           H  
HETATM   36  H   UNK     1      41.945  26.293  70.612  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10    8   12   31                                            
CONECT   11    9   32   33   34                                       
CONECT   12   10   35   36                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-56 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      37.097  32.464  30.969  1.00  0.00           C  
HETATM    2  C   UNK     1      36.876  31.229  30.036  1.00  0.00           C  
HETATM    3  C   UNK     1      38.067  30.364  29.508  1.00  0.00           C  
HETATM    4  C   UNK     1      36.310  32.405  32.244  1.00  0.00           C  
HETATM    5  C   UNK     1      37.984  28.883  29.683  1.00  0.00           C  
HETATM    6  C   UNK     1      37.282  32.380  33.427  1.00  0.00           C  
HETATM    7  C   UNK     1      36.520  28.384  29.844  1.00  0.00           C  
HETATM    8  C   UNK     1      38.567  33.221  33.189  1.00  0.00           C  
HETATM    9  C   UNK     1      36.190  27.193  28.961  1.00  0.00           C  
HETATM   10  C   UNK     1      39.847  32.479  33.356  1.00  0.00           C  
HETATM   11  C   UNK     1      37.468  26.889  28.126  1.00  0.00           C  
HETATM   12  C   UNK     1      39.909  31.103  34.042  1.00  0.00           C  
HETATM   13  H   UNK     1      38.205  32.523  31.232  1.00  0.00           H  
HETATM   14  H   UNK     1      36.737  33.383  30.398  1.00  0.00           H  
HETATM   15  H   UNK     1      36.332  31.620  29.113  1.00  0.00           H  
HETATM   16  H   UNK     1      36.339  30.500  30.728  1.00  0.00           H  
HETATM   17  H   UNK     1      39.008  30.718  30.045  1.00  0.00           H  
HETATM   18  H   UNK     1      38.057  30.521  28.379  1.00  0.00           H  
HETATM   19  H   UNK     1      35.637  33.321  32.322  1.00  0.00           H  
HETATM   20  H   UNK     1      35.665  31.465  32.256  1.00  0.00           H  
HETATM   21  H   UNK     1      38.443  28.380  28.768  1.00  0.00           H  
HETATM   22  H   UNK     1      38.548  28.614  30.636  1.00  0.00           H  
HETATM   23  H   UNK     1      36.744  32.793  34.344  1.00  0.00           H  
HETATM   24  H   UNK     1      37.610  31.298  33.569  1.00  0.00           H  
HETATM   25  H   UNK     1      35.815  29.239  29.576  1.00  0.00           H  
HETATM   26  H   UNK     1      36.396  28.047  30.926  1.00  0.00           H  
HETATM   27  H   UNK     1      38.534  34.288  32.916  1.00  0.00           H  
HETATM   28  H   UNK     1      35.319  27.445  28.270  1.00  0.00           H  
HETATM   29  H   UNK     1      35.885  26.290  29.587  1.00  0.00           H  
HETATM   30  H   UNK     1      40.778  32.928  32.977  1.00  0.00           H  
HETATM   31  H   UNK     1      37.605  25.761  28.036  1.00  0.00           H  
HETATM   32  H   UNK     1      37.358  27.342  27.085  1.00  0.00           H  
HETATM   33  H   UNK     1      38.377  27.342  28.644  1.00  0.00           H  
HETATM   34  H   UNK     1      38.851  30.724  34.231  1.00  0.00           H  
HETATM   35  H   UNK     1      40.462  30.368  33.368  1.00  0.00           H  
HETATM   36  H   UNK     1      40.461  31.198  35.034  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8   10    6   27                                            
CONECT    9   11    7   28   29                                       
CONECT   10    8   12   30                                            
CONECT   11    9   31   32   33                                       
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    9                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-57 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      12.508  18.971  64.676  1.00  0.00           C  
HETATM    2  C   UNK     1      12.734  20.347  65.317  1.00  0.00           C  
HETATM    3  C   UNK     1      14.227  20.762  65.455  1.00  0.00           C  
HETATM    4  C   UNK     1      11.561  19.115  63.392  1.00  0.00           C  
HETATM    5  C   UNK     1      14.576  21.291  66.863  1.00  0.00           C  
HETATM    6  C   UNK     1      10.769  20.455  63.248  1.00  0.00           C  
HETATM    7  C   UNK     1      13.269  21.290  67.693  1.00  0.00           C  
HETATM    8  C   UNK     1      10.952  21.039  61.880  1.00  0.00           C  
HETATM    9  C   UNK     1      13.031  22.527  68.627  1.00  0.00           C  
HETATM   10  C   UNK     1      11.333  22.559  61.986  1.00  0.00           C  
HETATM   11  C   UNK     1      14.002  23.700  68.479  1.00  0.00           C  
HETATM   12  C   UNK     1      10.996  23.216  63.315  1.00  0.00           C  
HETATM   13  H   UNK     1      12.013  18.278  65.435  1.00  0.00           H  
HETATM   14  H   UNK     1      13.512  18.538  64.355  1.00  0.00           H  
HETATM   15  H   UNK     1      12.207  21.128  64.676  1.00  0.00           H  
HETATM   16  H   UNK     1      12.319  20.282  66.376  1.00  0.00           H  
HETATM   17  H   UNK     1      14.879  19.852  65.236  1.00  0.00           H  
HETATM   18  H   UNK     1      14.417  21.608  64.715  1.00  0.00           H  
HETATM   19  H   UNK     1      10.801  18.266  63.427  1.00  0.00           H  
HETATM   20  H   UNK     1      12.267  19.087  62.497  1.00  0.00           H  
HETATM   21  H   UNK     1      15.350  20.612  67.354  1.00  0.00           H  
HETATM   22  H   UNK     1      15.013  22.341  66.802  1.00  0.00           H  
HETATM   23  H   UNK     1      11.147  21.198  64.025  1.00  0.00           H  
HETATM   24  H   UNK     1       9.660  20.243  63.409  1.00  0.00           H  
HETATM   25  H   UNK     1      12.395  21.234  66.963  1.00  0.00           H  
HETATM   26  H   UNK     1      13.359  20.396  68.395  1.00  0.00           H  
HETATM   27  H   UNK     1       9.981  20.933  61.292  1.00  0.00           H  
HETATM   28  H   UNK     1      11.791  20.481  61.347  1.00  0.00           H  
HETATM   29  H   UNK     1      12.204  22.551  69.354  1.00  0.00           H  
HETATM   30  H   UNK     1      11.808  23.108  61.158  1.00  0.00           H  
HETATM   31  H   UNK     1      14.820  23.648  67.743  1.00  0.00           H  
HETATM   32  H   UNK     1      13.883  24.596  69.109  1.00  0.00           H  
HETATM   33  H   UNK     1      10.520  22.627  64.115  1.00  0.00           H  
HETATM   34  H   UNK     1      11.228  24.280  63.477  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9    7   11   29                                            
CONECT   10    8   12   30                                            
CONECT   11    9   31   32                                            
CONECT   12   10   33   34                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-58 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      15.358  12.083  30.147  1.00  0.00           C  
HETATM    2  C   UNK     1      15.222  12.891  31.448  1.00  0.00           C  
HETATM    3  C   UNK     1      13.775  12.938  31.948  1.00  0.00           C  
HETATM    4  C   UNK     1      14.016  11.706  29.487  1.00  0.00           C  
HETATM    5  C   UNK     1      13.572  12.348  33.350  1.00  0.00           C  
HETATM    6  C   UNK     1      14.191  10.277  28.866  1.00  0.00           C  
HETATM    7  C   UNK     1      14.855  12.024  34.181  1.00  0.00           C  
HETATM    8  C   UNK     1      15.658   9.934  28.582  1.00  0.00           C  
HETATM    9  C   UNK     1      14.965  10.567  34.622  1.00  0.00           C  
HETATM   10  C   UNK     1      16.122   9.688  27.101  1.00  0.00           C  
HETATM   11  C   UNK     1      13.709   9.728  34.611  1.00  0.00           C  
HETATM   12  C   UNK     1      14.868   9.471  26.203  1.00  0.00           C  
HETATM   13  H   UNK     1      15.921  11.120  30.383  1.00  0.00           H  
HETATM   14  H   UNK     1      15.908  12.751  29.406  1.00  0.00           H  
HETATM   15  H   UNK     1      15.872  12.409  32.250  1.00  0.00           H  
HETATM   16  H   UNK     1      15.554  13.960  31.233  1.00  0.00           H  
HETATM   17  H   UNK     1      13.439  14.027  31.967  1.00  0.00           H  
HETATM   18  H   UNK     1      13.161  12.298  31.232  1.00  0.00           H  
HETATM   19  H   UNK     1      13.758  12.458  28.671  1.00  0.00           H  
HETATM   20  H   UNK     1      13.172  11.713  30.254  1.00  0.00           H  
HETATM   21  H   UNK     1      12.954  13.095  33.950  1.00  0.00           H  
HETATM   22  H   UNK     1      13.074  11.338  33.174  1.00  0.00           H  
HETATM   23  H   UNK     1      13.608  10.231  27.887  1.00  0.00           H  
HETATM   24  H   UNK     1      13.799   9.521  29.624  1.00  0.00           H  
HETATM   25  H   UNK     1      15.767  12.274  33.544  1.00  0.00           H  
HETATM   26  H   UNK     1      14.796  12.650  35.132  1.00  0.00           H  
HETATM   27  H   UNK     1      15.895   8.985  29.167  1.00  0.00           H  
HETATM   28  H   UNK     1      16.217  10.880  28.884  1.00  0.00           H  
HETATM   29  H   UNK     1      15.930  10.140  34.938  1.00  0.00           H  
HETATM   30  H   UNK     1      16.786   8.762  27.058  1.00  0.00           H  
HETATM   31  H   UNK     1      16.710  10.590  26.728  1.00  0.00           H  
HETATM   32  H   UNK     1      12.752  10.172  34.292  1.00  0.00           H  
HETATM   33  H   UNK     1      13.749   8.672  34.923  1.00  0.00           H  
HETATM   34  H   UNK     1      14.683   8.354  26.070  1.00  0.00           H  
HETATM   35  H   UNK     1      13.960   9.951  26.697  1.00  0.00           H  
HETATM   36  H   UNK     1      15.044   9.951  25.184  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9    7   11   29                                            
CONECT   10   12    8   30   31                                       
CONECT   11    9   32   33                                            
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-59 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      21.952  26.188  47.645  1.00  0.00           C  
HETATM    2  C   UNK     1      21.751  25.158  48.756  1.00  0.00           C  
HETATM    3  C   UNK     1      21.306  23.825  48.139  1.00  0.00           C  
HETATM    4  C   UNK     1      21.552  27.607  48.159  1.00  0.00           C  
HETATM    5  C   UNK     1      19.925  23.157  48.450  1.00  0.00           C  
HETATM    6  C   UNK     1      20.910  27.535  49.526  1.00  0.00           C  
HETATM    7  C   UNK     1      19.085  23.856  49.555  1.00  0.00           C  
HETATM    8  C   UNK     1      19.673  28.441  49.424  1.00  0.00           C  
HETATM    9  C   UNK     1      17.858  24.496  48.986  1.00  0.00           C  
HETATM   10  C   UNK     1      19.671  29.430  48.253  1.00  0.00           C  
HETATM   11  C   UNK     1      17.558  24.234  47.488  1.00  0.00           C  
HETATM   12  C   UNK     1      18.965  30.826  48.440  1.00  0.00           C  
HETATM   13  H   UNK     1      21.300  25.913  46.751  1.00  0.00           H  
HETATM   14  H   UNK     1      23.048  26.197  47.334  1.00  0.00           H  
HETATM   15  H   UNK     1      22.731  25.008  49.318  1.00  0.00           H  
HETATM   16  H   UNK     1      20.952  25.528  49.481  1.00  0.00           H  
HETATM   17  H   UNK     1      21.991  23.314  47.444  1.00  0.00           H  
HETATM   18  H   UNK     1      22.487  28.256  48.222  1.00  0.00           H  
HETATM   19  H   UNK     1      20.798  28.055  47.430  1.00  0.00           H  
HETATM   20  H   UNK     1      19.574  22.256  47.923  1.00  0.00           H  
HETATM   21  H   UNK     1      20.605  26.465  49.771  1.00  0.00           H  
HETATM   22  H   UNK     1      21.620  27.866  50.354  1.00  0.00           H  
HETATM   23  H   UNK     1      18.774  23.081  50.331  1.00  0.00           H  
HETATM   24  H   UNK     1      19.726  24.670  50.032  1.00  0.00           H  
HETATM   25  H   UNK     1      19.598  29.041  50.390  1.00  0.00           H  
HETATM   26  H   UNK     1      18.790  27.743  49.244  1.00  0.00           H  
HETATM   27  H   UNK     1      17.198  25.126  49.604  1.00  0.00           H  
HETATM   28  H   UNK     1      20.154  29.170  47.297  1.00  0.00           H  
HETATM   29  H   UNK     1      18.235  23.600  46.894  1.00  0.00           H  
HETATM   30  H   UNK     1      16.667  24.680  47.018  1.00  0.00           H  
HETATM   31  H   UNK     1      18.486  31.076  49.400  1.00  0.00           H  
HETATM   32  H   UNK     1      18.952  31.552  47.612  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    5    2   17                                            
CONECT    4    1    6   18   19                                       
CONECT    5    3    7   20                                            
CONECT    6    4    8   21   22                                       
CONECT    7    5    9   23   24                                       
CONECT    8   10    6   25   26                                       
CONECT    9   11    7   27                                            
CONECT   10   12    8   28                                            
CONECT   11    9   29   30                                            
CONECT   12   10   31   32                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    4                                                      
CONECT   19    4                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28   10                                                      
CONECT   29   11                                                      
CONECT   30   11                                                      
CONECT   31   12                                                      
CONECT   32   12                                                      
MASTER        0    0    0    0    0    0    0    0   32    0   32    0
END
COMPND    Dodecane-60 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      10.663   0.385  45.189  1.00  0.00           C  
HETATM    2  C   UNK     1       9.739   1.380  46.024  1.00  0.00           C  
HETATM    3  C   UNK     1      10.180   2.860  45.876  1.00  0.00           C  
HETATM    4  C   UNK     1      11.280  -0.711  45.998  1.00  0.00           C  
HETATM    5  C   UNK     1      10.284   3.537  47.184  1.00  0.00           C  
HETATM    6  C   UNK     1      12.828  -0.511  45.802  1.00  0.00           C  
HETATM    7  C   UNK     1       9.775   2.783  48.391  1.00  0.00           C  
HETATM    8  C   UNK     1      13.218   0.672  44.857  1.00  0.00           C  
HETATM    9  C   UNK     1       8.941   3.589  49.372  1.00  0.00           C  
HETATM   10  C   UNK     1      14.038   1.806  45.496  1.00  0.00           C  
HETATM   11  C   UNK     1       7.474   3.052  49.337  1.00  0.00           C  
HETATM   12  C   UNK     1      14.326   1.712  47.025  1.00  0.00           C  
HETATM   13  H   UNK     1      11.502   0.993  44.712  1.00  0.00           H  
HETATM   14  H   UNK     1       9.987  -0.118  44.420  1.00  0.00           H  
HETATM   15  H   UNK     1       8.665   1.280  45.655  1.00  0.00           H  
HETATM   16  H   UNK     1       9.830   1.098  47.125  1.00  0.00           H  
HETATM   17  H   UNK     1      11.198   2.892  45.363  1.00  0.00           H  
HETATM   18  H   UNK     1       9.391   3.404  45.258  1.00  0.00           H  
HETATM   19  H   UNK     1      10.995  -0.611  47.097  1.00  0.00           H  
HETATM   20  H   UNK     1      10.929  -1.745  45.672  1.00  0.00           H  
HETATM   21  H   UNK     1      11.385   3.771  47.364  1.00  0.00           H  
HETATM   22  H   UNK     1       9.606   4.450  47.099  1.00  0.00           H  
HETATM   23  H   UNK     1      13.258  -1.472  45.365  1.00  0.00           H  
HETATM   24  H   UNK     1      13.252  -0.256  46.829  1.00  0.00           H  
HETATM   25  H   UNK     1       9.135   1.916  48.017  1.00  0.00           H  
HETATM   26  H   UNK     1      10.703   2.458  48.967  1.00  0.00           H  
HETATM   27  H   UNK     1      12.923   0.692  43.795  1.00  0.00           H  
HETATM   28  H   UNK     1       9.367   3.474  50.423  1.00  0.00           H  
HETATM   29  H   UNK     1       8.959   4.692  49.084  1.00  0.00           H  
HETATM   30  H   UNK     1      14.407   2.653  44.896  1.00  0.00           H  
HETATM   31  H   UNK     1       7.486   1.912  49.337  1.00  0.00           H  
HETATM   32  H   UNK     1       6.910   3.426  50.255  1.00  0.00           H  
HETATM   33  H   UNK     1       6.955   3.426  48.393  1.00  0.00           H  
HETATM   34  H   UNK     1      14.384   0.616  47.335  1.00  0.00           H  
HETATM   35  H   UNK     1      15.317   2.225  47.258  1.00  0.00           H  
HETATM   36  H   UNK     1      13.487   2.225  47.602  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8   10    6   27                                            
CONECT    9    7   11   28   29                                       
CONECT   10    8   12   30                                            
CONECT   11    9   31   32   33                                       
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    9                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-61 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       8.472  30.961  32.913  1.00  0.00           C  
HETATM    2  C   UNK     1       6.947  31.173  32.745  1.00  0.00           C  
HETATM    3  C   UNK     1       6.526  31.652  31.295  1.00  0.00           C  
HETATM    4  C   UNK     1       9.110  31.840  34.042  1.00  0.00           C  
HETATM    5  C   UNK     1       5.627  32.933  31.335  1.00  0.00           C  
HETATM    6  C   UNK     1      10.244  32.722  33.482  1.00  0.00           C  
HETATM    7  C   UNK     1       5.399  33.606  32.637  1.00  0.00           C  
HETATM    8  C   UNK     1      10.128  34.264  33.578  1.00  0.00           C  
HETATM    9  C   UNK     1       5.707  35.111  32.452  1.00  0.00           C  
HETATM   10  C   UNK     1      10.043  35.145  32.297  1.00  0.00           C  
HETATM   11  C   UNK     1       5.883  35.672  31.040  1.00  0.00           C  
HETATM   12  C   UNK     1      10.031  34.375  30.942  1.00  0.00           C  
HETATM   13  H   UNK     1       8.658  29.864  33.162  1.00  0.00           H  
HETATM   14  H   UNK     1       8.961  31.273  31.932  1.00  0.00           H  
HETATM   15  H   UNK     1       6.609  31.960  33.497  1.00  0.00           H  
HETATM   16  H   UNK     1       6.450  30.162  32.920  1.00  0.00           H  
HETATM   17  H   UNK     1       5.947  30.813  30.785  1.00  0.00           H  
HETATM   18  H   UNK     1       7.476  31.908  30.721  1.00  0.00           H  
HETATM   19  H   UNK     1       8.305  32.509  34.493  1.00  0.00           H  
HETATM   20  H   UNK     1       9.546  31.149  34.836  1.00  0.00           H  
HETATM   21  H   UNK     1       6.106  33.700  30.641  1.00  0.00           H  
HETATM   22  H   UNK     1       4.594  32.555  31.036  1.00  0.00           H  
HETATM   23  H   UNK     1      10.349  32.465  32.377  1.00  0.00           H  
HETATM   24  H   UNK     1      11.130  32.477  34.156  1.00  0.00           H  
HETATM   25  H   UNK     1       4.314  33.469  32.960  1.00  0.00           H  
HETATM   26  H   UNK     1       6.072  33.158  33.440  1.00  0.00           H  
HETATM   27  H   UNK     1      10.105  34.745  34.569  1.00  0.00           H  
HETATM   28  H   UNK     1       5.798  35.772  33.328  1.00  0.00           H  
HETATM   29  H   UNK     1       9.994  36.245  32.346  1.00  0.00           H  
HETATM   30  H   UNK     1       5.790  35.006  30.168  1.00  0.00           H  
HETATM   31  H   UNK     1       6.102  36.742  30.896  1.00  0.00           H  
HETATM   32  H   UNK     1       8.953  34.191  30.619  1.00  0.00           H  
HETATM   33  H   UNK     1      10.565  34.995  30.149  1.00  0.00           H  
HETATM   34  H   UNK     1      10.565  33.376  31.069  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8   10    6   27                                            
CONECT    9   11    7   28                                            
CONECT   10   12    8   29                                            
CONECT   11    9   30   31                                            
CONECT   12   10   32   33   34                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   11                                                      
CONECT   31   11                                                      
CONECT   32   12                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-62 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      13.965  16.994  38.369  1.00  0.00           C  
HETATM    2  C   UNK     1      15.061  17.858  39.033  1.00  0.00           C  
HETATM    3  C   UNK     1      16.344  17.641  38.215  1.00  0.00           C  
HETATM    4  C   UNK     1      14.434  16.246  37.099  1.00  0.00           C  
HETATM    5  C   UNK     1      16.958  18.892  37.588  1.00  0.00           C  
HETATM    6  C   UNK     1      13.595  16.419  35.833  1.00  0.00           C  
HETATM    7  C   UNK     1      18.344  19.313  38.221  1.00  0.00           C  
HETATM    8  C   UNK     1      12.451  17.502  35.968  1.00  0.00           C  
HETATM    9  C   UNK     1      18.218  20.698  38.881  1.00  0.00           C  
HETATM   10  C   UNK     1      10.978  17.054  35.788  1.00  0.00           C  
HETATM   11  C   UNK     1      16.820  21.338  38.759  1.00  0.00           C  
HETATM   12  C   UNK     1      10.643  15.579  35.566  1.00  0.00           C  
HETATM   13  H   UNK     1      13.097  17.675  38.082  1.00  0.00           H  
HETATM   14  H   UNK     1      13.668  16.198  39.129  1.00  0.00           H  
HETATM   15  H   UNK     1      15.222  17.529  40.112  1.00  0.00           H  
HETATM   16  H   UNK     1      14.765  18.959  39.050  1.00  0.00           H  
HETATM   17  H   UNK     1      16.102  16.912  37.373  1.00  0.00           H  
HETATM   18  H   UNK     1      17.120  17.257  38.957  1.00  0.00           H  
HETATM   19  H   UNK     1      14.456  15.134  37.346  1.00  0.00           H  
HETATM   20  H   UNK     1      15.446  16.707  36.845  1.00  0.00           H  
HETATM   21  H   UNK     1      17.117  18.695  36.476  1.00  0.00           H  
HETATM   22  H   UNK     1      16.232  19.749  37.782  1.00  0.00           H  
HETATM   23  H   UNK     1      13.114  15.417  35.581  1.00  0.00           H  
HETATM   24  H   UNK     1      14.301  16.782  35.014  1.00  0.00           H  
HETATM   25  H   UNK     1      18.650  18.546  39.007  1.00  0.00           H  
HETATM   26  H   UNK     1      19.135  19.358  37.401  1.00  0.00           H  
HETATM   27  H   UNK     1      12.656  18.305  35.185  1.00  0.00           H  
HETATM   28  H   UNK     1      12.510  17.832  37.057  1.00  0.00           H  
HETATM   29  H   UNK     1      18.463  20.588  39.989  1.00  0.00           H  
HETATM   30  H   UNK     1      18.940  21.387  38.331  1.00  0.00           H  
HETATM   31  H   UNK     1      10.170  17.802  35.820  1.00  0.00           H  
HETATM   32  H   UNK     1      16.031  20.519  38.689  1.00  0.00           H  
HETATM   33  H   UNK     1      16.617  21.985  39.675  1.00  0.00           H  
HETATM   34  H   UNK     1      16.780  21.985  37.821  1.00  0.00           H  
HETATM   35  H   UNK     1      11.449  14.830  35.534  1.00  0.00           H  
HETATM   36  H   UNK     1       9.594  15.266  35.439  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9    7   11   29   30                                       
CONECT   10   12    8   31                                            
CONECT   11    9   32   33   34                                       
CONECT   12   10   35   36                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-63 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      13.070  21.288  32.972  1.00  0.00           C  
HETATM    2  C   UNK     1      12.142  22.492  32.921  1.00  0.00           C  
HETATM    3  C   UNK     1      11.015  22.624  31.863  1.00  0.00           C  
HETATM    4  C   UNK     1      12.731  20.262  31.873  1.00  0.00           C  
HETATM    5  C   UNK     1       9.562  22.768  32.380  1.00  0.00           C  
HETATM    6  C   UNK     1      12.481  18.846  32.466  1.00  0.00           C  
HETATM    7  C   UNK     1       8.657  21.774  31.638  1.00  0.00           C  
HETATM    8  C   UNK     1      11.159  18.104  32.277  1.00  0.00           C  
HETATM    9  C   UNK     1       8.250  20.601  32.533  1.00  0.00           C  
HETATM   10  C   UNK     1      11.351  16.688  31.666  1.00  0.00           C  
HETATM   11  C   UNK     1       8.462  20.616  34.086  1.00  0.00           C  
HETATM   12  C   UNK     1      12.762  16.202  31.902  1.00  0.00           C  
HETATM   13  H   UNK     1      12.969  20.785  33.990  1.00  0.00           H  
HETATM   14  H   UNK     1      14.137  21.653  32.802  1.00  0.00           H  
HETATM   15  H   UNK     1      12.811  23.404  32.787  1.00  0.00           H  
HETATM   16  H   UNK     1      11.547  22.373  33.886  1.00  0.00           H  
HETATM   17  H   UNK     1      11.053  21.693  31.206  1.00  0.00           H  
HETATM   18  H   UNK     1      11.232  23.607  31.329  1.00  0.00           H  
HETATM   19  H   UNK     1      13.601  20.206  31.138  1.00  0.00           H  
HETATM   20  H   UNK     1      11.777  20.603  31.350  1.00  0.00           H  
HETATM   21  H   UNK     1       9.194  23.831  32.191  1.00  0.00           H  
HETATM   22  H   UNK     1       9.531  22.551  33.499  1.00  0.00           H  
HETATM   23  H   UNK     1      13.289  18.171  32.028  1.00  0.00           H  
HETATM   24  H   UNK     1      12.475  19.057  33.586  1.00  0.00           H  
HETATM   25  H   UNK     1       7.717  22.317  31.291  1.00  0.00           H  
HETATM   26  H   UNK     1       9.239  21.357  30.750  1.00  0.00           H  
HETATM   27  H   UNK     1      10.494  18.715  31.582  1.00  0.00           H  
HETATM   28  H   UNK     1      10.686  17.975  33.306  1.00  0.00           H  
HETATM   29  H   UNK     1       7.791  19.714  32.069  1.00  0.00           H  
HETATM   30  H   UNK     1      11.151  16.733  30.545  1.00  0.00           H  
HETATM   31  H   UNK     1      10.622  15.967  32.165  1.00  0.00           H  
HETATM   32  H   UNK     1       8.919  21.492  34.571  1.00  0.00           H  
HETATM   33  H   UNK     1       8.154  19.749  34.692  1.00  0.00           H  
HETATM   34  H   UNK     1      12.776  15.062  31.904  1.00  0.00           H  
HETATM   35  H   UNK     1      13.441  16.588  31.071  1.00  0.00           H  
HETATM   36  H   UNK     1      13.134  16.588  32.908  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9    7   11   29                                            
CONECT   10   12    8   30   31                                       
CONECT   11    9   32   33                                            
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-64 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      40.019  15.864  59.744  1.00  0.00           C  
HETATM    2  C   UNK     1      41.088  16.999  59.902  1.00  0.00           C  
HETATM    3  C   UNK     1      40.903  18.194  58.993  1.00  0.00           C  
HETATM    4  C   UNK     1      39.317  15.770  61.137  1.00  0.00           C  
HETATM    5  C   UNK     1      39.531  18.193  58.280  1.00  0.00           C  
HETATM    6  C   UNK     1      39.894  16.533  62.314  1.00  0.00           C  
HETATM    7  C   UNK     1      38.780  19.493  58.524  1.00  0.00           C  
HETATM    8  C   UNK     1      38.970  17.514  63.070  1.00  0.00           C  
HETATM    9  C   UNK     1      38.610  20.471  57.384  1.00  0.00           C  
HETATM   10  C   UNK     1      37.557  17.385  62.447  1.00  0.00           C  
HETATM   11  C   UNK     1      38.818  19.848  56.008  1.00  0.00           C  
HETATM   12  C   UNK     1      36.284  17.274  63.287  1.00  0.00           C  
HETATM   13  H   UNK     1      39.265  16.135  58.933  1.00  0.00           H  
HETATM   14  H   UNK     1      40.491  14.874  59.435  1.00  0.00           H  
HETATM   15  H   UNK     1      42.113  16.549  59.688  1.00  0.00           H  
HETATM   16  H   UNK     1      40.974  17.392  60.966  1.00  0.00           H  
HETATM   17  H   UNK     1      41.724  18.183  58.203  1.00  0.00           H  
HETATM   18  H   UNK     1      40.954  19.132  59.640  1.00  0.00           H  
HETATM   19  H   UNK     1      38.247  16.137  60.995  1.00  0.00           H  
HETATM   20  H   UNK     1      39.450  14.677  61.432  1.00  0.00           H  
HETATM   21  H   UNK     1      38.908  17.324  58.676  1.00  0.00           H  
HETATM   22  H   UNK     1      39.708  18.085  57.159  1.00  0.00           H  
HETATM   23  H   UNK     1      40.260  15.762  63.070  1.00  0.00           H  
HETATM   24  H   UNK     1      40.698  17.197  61.855  1.00  0.00           H  
HETATM   25  H   UNK     1      39.329  20.044  59.357  1.00  0.00           H  
HETATM   26  H   UNK     1      37.715  19.153  58.751  1.00  0.00           H  
HETATM   27  H   UNK     1      38.934  17.244  64.177  1.00  0.00           H  
HETATM   28  H   UNK     1      39.355  18.583  62.981  1.00  0.00           H  
HETATM   29  H   UNK     1      39.366  21.313  57.517  1.00  0.00           H  
HETATM   30  H   UNK     1      37.533  20.844  57.422  1.00  0.00           H  
HETATM   31  H   UNK     1      37.466  17.374  61.349  1.00  0.00           H  
HETATM   32  H   UNK     1      37.806  19.632  55.530  1.00  0.00           H  
HETATM   33  H   UNK     1      39.403  20.572  55.348  1.00  0.00           H  
HETATM   34  H   UNK     1      39.403  18.875  56.116  1.00  0.00           H  
HETATM   35  H   UNK     1      36.348  17.283  64.387  1.00  0.00           H  
HETATM   36  H   UNK     1      35.304  17.184  62.793  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10    8   12   31                                            
CONECT   11    9   32   33   34                                       
CONECT   12   10   35   36                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-65 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      31.890   2.156  69.344  1.00  0.00           C  
HETATM    2  C   UNK     1      32.463   1.871  67.945  1.00  0.00           C  
HETATM    3  C   UNK     1      34.025   1.714  67.933  1.00  0.00           C  
HETATM    4  C   UNK     1      33.028   2.012  70.441  1.00  0.00           C  
HETATM    5  C   UNK     1      34.495   0.950  66.739  1.00  0.00           C  
HETATM    6  C   UNK     1      33.241   3.240  71.361  1.00  0.00           C  
HETATM    7  C   UNK     1      33.360   0.706  65.752  1.00  0.00           C  
HETATM    8  C   UNK     1      32.520   4.457  70.834  1.00  0.00           C  
HETATM    9  C   UNK     1      33.801   0.964  64.260  1.00  0.00           C  
HETATM   10  C   UNK     1      33.299   5.679  70.425  1.00  0.00           C  
HETATM   11  C   UNK     1      35.265   1.230  64.179  1.00  0.00           C  
HETATM   12  C   UNK     1      33.657   6.660  71.601  1.00  0.00           C  
HETATM   13  H   UNK     1      31.473   3.217  69.371  1.00  0.00           H  
HETATM   14  H   UNK     1      31.060   1.407  69.567  1.00  0.00           H  
HETATM   15  H   UNK     1      32.181   2.734  67.255  1.00  0.00           H  
HETATM   16  H   UNK     1      32.021   0.880  67.595  1.00  0.00           H  
HETATM   17  H   UNK     1      34.348   1.160  68.876  1.00  0.00           H  
HETATM   18  H   UNK     1      34.487   2.755  67.892  1.00  0.00           H  
HETATM   19  H   UNK     1      32.764   1.122  71.103  1.00  0.00           H  
HETATM   20  H   UNK     1      34.001   1.888  69.861  1.00  0.00           H  
HETATM   21  H   UNK     1      34.911  -0.054  67.081  1.00  0.00           H  
HETATM   22  H   UNK     1      35.299   1.565  66.214  1.00  0.00           H  
HETATM   23  H   UNK     1      32.846   2.996  72.402  1.00  0.00           H  
HETATM   24  H   UNK     1      34.357   3.472  71.395  1.00  0.00           H  
HETATM   25  H   UNK     1      32.496   1.406  66.005  1.00  0.00           H  
HETATM   26  H   UNK     1      33.048  -0.387  65.840  1.00  0.00           H  
HETATM   27  H   UNK     1      31.795   4.787  71.649  1.00  0.00           H  
HETATM   28  H   UNK     1      32.075   4.091  69.850  1.00  0.00           H  
HETATM   29  H   UNK     1      33.234   1.866  63.853  1.00  0.00           H  
HETATM   30  H   UNK     1      33.563   0.035  63.643  1.00  0.00           H  
HETATM   31  H   UNK     1      34.272   5.334  69.942  1.00  0.00           H  
HETATM   32  H   UNK     1      32.626   6.264  69.714  1.00  0.00           H  
HETATM   33  H   UNK     1      35.830   0.240  64.148  1.00  0.00           H  
HETATM   34  H   UNK     1      35.491   1.826  63.235  1.00  0.00           H  
HETATM   35  H   UNK     1      35.593   1.826  65.094  1.00  0.00           H  
HETATM   36  H   UNK     1      32.697   7.054  72.074  1.00  0.00           H  
HETATM   37  H   UNK     1      34.267   6.104  72.387  1.00  0.00           H  
HETATM   38  H   UNK     1      34.267   7.534  71.195  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10    8   12   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-66 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       4.739  40.275  63.810  1.00  0.00           C  
HETATM    2  C   UNK     1       4.215  40.460  65.211  1.00  0.00           C  
HETATM    3  C   UNK     1       3.017  41.466  65.378  1.00  0.00           C  
HETATM    4  C   UNK     1       3.729  40.874  62.816  1.00  0.00           C  
HETATM    5  C   UNK     1       3.266  42.640  66.327  1.00  0.00           C  
HETATM    6  C   UNK     1       3.307  39.928  61.675  1.00  0.00           C  
HETATM    7  C   UNK     1       4.809  42.733  66.556  1.00  0.00           C  
HETATM    8  C   UNK     1       3.950  38.537  61.836  1.00  0.00           C  
HETATM    9  C   UNK     1       5.517  44.016  66.105  1.00  0.00           C  
HETATM   10  C   UNK     1       3.029  37.346  62.161  1.00  0.00           C  
HETATM   11  C   UNK     1       4.594  44.911  65.208  1.00  0.00           C  
HETATM   12  C   UNK     1       1.544  37.786  61.969  1.00  0.00           C  
HETATM   13  H   UNK     1       4.873  39.164  63.596  1.00  0.00           H  
HETATM   14  H   UNK     1       5.744  40.801  63.702  1.00  0.00           H  
HETATM   15  H   UNK     1       3.869  39.442  65.590  1.00  0.00           H  
HETATM   16  H   UNK     1       5.078  40.914  65.802  1.00  0.00           H  
HETATM   17  H   UNK     1       2.771  41.893  64.350  1.00  0.00           H  
HETATM   18  H   UNK     1       2.168  40.865  65.843  1.00  0.00           H  
HETATM   19  H   UNK     1       4.198  41.804  62.352  1.00  0.00           H  
HETATM   20  H   UNK     1       2.784  41.097  63.414  1.00  0.00           H  
HETATM   21  H   UNK     1       2.882  43.607  65.860  1.00  0.00           H  
HETATM   22  H   UNK     1       2.720  42.483  67.315  1.00  0.00           H  
HETATM   23  H   UNK     1       3.637  40.377  60.680  1.00  0.00           H  
HETATM   24  H   UNK     1       2.174  39.808  61.707  1.00  0.00           H  
HETATM   25  H   UNK     1       5.290  41.864  65.997  1.00  0.00           H  
HETATM   26  H   UNK     1       4.935  42.716  67.689  1.00  0.00           H  
HETATM   27  H   UNK     1       4.484  38.295  60.859  1.00  0.00           H  
HETATM   28  H   UNK     1       4.617  38.638  62.755  1.00  0.00           H  
HETATM   29  H   UNK     1       6.447  43.733  65.509  1.00  0.00           H  
HETATM   30  H   UNK     1       5.791  44.614  67.036  1.00  0.00           H  
HETATM   31  H   UNK     1       3.264  36.479  61.459  1.00  0.00           H  
HETATM   32  H   UNK     1       3.196  37.012  63.238  1.00  0.00           H  
HETATM   33  H   UNK     1       3.929  44.245  64.564  1.00  0.00           H  
HETATM   34  H   UNK     1       3.942  45.569  65.873  1.00  0.00           H  
HETATM   35  H   UNK     1       5.238  45.568  64.537  1.00  0.00           H  
HETATM   36  H   UNK     1       0.882  36.862  61.884  1.00  0.00           H  
HETATM   37  H   UNK     1       1.214  38.409  62.865  1.00  0.00           H  
HETATM   38  H   UNK     1       1.452  38.408  61.018  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10    8   12   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-67 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      28.897  44.246  37.891  1.00  0.00           C  
HETATM    2  C   UNK     1      27.751  45.253  38.119  1.00  0.00           C  
HETATM    3  C   UNK     1      26.422  44.704  38.671  1.00  0.00           C  
HETATM    4  C   UNK     1      30.156  44.371  38.771  1.00  0.00           C  
HETATM    5  C   UNK     1      26.435  43.269  39.354  1.00  0.00           C  
HETATM    6  C   UNK     1      30.234  45.727  39.543  1.00  0.00           C  
HETATM    7  C   UNK     1      25.722  43.371  40.708  1.00  0.00           C  
HETATM    8  C   UNK     1      31.571  46.455  39.350  1.00  0.00           C  
HETATM    9  C   UNK     1      24.444  42.579  40.828  1.00  0.00           C  
HETATM   10  C   UNK     1      32.327  46.540  40.611  1.00  0.00           C  
HETATM   11  C   UNK     1      23.914  41.896  39.505  1.00  0.00           C  
HETATM   12  C   UNK     1      31.748  45.671  41.747  1.00  0.00           C  
HETATM   13  H   UNK     1      28.469  43.202  38.057  1.00  0.00           H  
HETATM   14  H   UNK     1      29.265  44.467  36.835  1.00  0.00           H  
HETATM   15  H   UNK     1      28.128  46.039  38.854  1.00  0.00           H  
HETATM   16  H   UNK     1      27.495  45.643  37.079  1.00  0.00           H  
HETATM   17  H   UNK     1      26.045  45.446  39.450  1.00  0.00           H  
HETATM   18  H   UNK     1      25.762  44.576  37.751  1.00  0.00           H  
HETATM   19  H   UNK     1      30.154  43.521  39.530  1.00  0.00           H  
HETATM   20  H   UNK     1      31.060  44.323  38.078  1.00  0.00           H  
HETATM   21  H   UNK     1      25.891  42.521  38.687  1.00  0.00           H  
HETATM   22  H   UNK     1      27.509  42.916  39.502  1.00  0.00           H  
HETATM   23  H   UNK     1      29.395  46.404  39.173  1.00  0.00           H  
HETATM   24  H   UNK     1      30.133  45.491  40.654  1.00  0.00           H  
HETATM   25  H   UNK     1      26.117  43.980  41.537  1.00  0.00           H  
HETATM   26  H   UNK     1      32.194  45.888  38.582  1.00  0.00           H  
HETATM   27  H   UNK     1      31.353  47.515  38.991  1.00  0.00           H  
HETATM   28  H   UNK     1      23.908  42.483  41.786  1.00  0.00           H  
HETATM   29  H   UNK     1      33.397  46.202  40.411  1.00  0.00           H  
HETATM   30  H   UNK     1      32.267  47.623  40.960  1.00  0.00           H  
HETATM   31  H   UNK     1      22.774  41.897  39.506  1.00  0.00           H  
HETATM   32  H   UNK     1      24.293  42.476  38.599  1.00  0.00           H  
HETATM   33  H   UNK     1      24.293  40.822  39.454  1.00  0.00           H  
HETATM   34  H   UNK     1      30.610  45.702  41.707  1.00  0.00           H  
HETATM   35  H   UNK     1      32.104  44.596  41.621  1.00  0.00           H  
HETATM   36  H   UNK     1      32.104  46.075  42.752  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25                                            
CONECT    8    6   10   26   27                                       
CONECT    9   11    7   28                                            
CONECT   10    8   12   29   30                                       
CONECT   11    9   31   32   33                                       
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    8                                                      
CONECT   27    8                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-68 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       6.599  37.938  57.028  1.00  0.00           C  
HETATM    2  C   UNK     1       5.786  38.771  57.984  1.00  0.00           C  
HETATM    3  C   UNK     1       6.567  39.771  58.909  1.00  0.00           C  
HETATM    4  C   UNK     1       6.468  36.413  57.264  1.00  0.00           C  
HETATM    5  C   UNK     1       8.054  39.615  58.667  1.00  0.00           C  
HETATM    6  C   UNK     1       5.381  36.020  58.225  1.00  0.00           C  
HETATM    7  C   UNK     1       8.840  39.241  59.968  1.00  0.00           C  
HETATM    8  C   UNK     1       4.382  35.197  57.484  1.00  0.00           C  
HETATM    9  C   UNK     1       8.052  39.388  61.304  1.00  0.00           C  
HETATM   10  C   UNK     1       4.645  33.758  57.956  1.00  0.00           C  
HETATM   11  C   UNK     1       8.011  38.097  62.157  1.00  0.00           C  
HETATM   12  C   UNK     1       3.581  33.286  58.942  1.00  0.00           C  
HETATM   13  H   UNK     1       7.696  38.227  57.142  1.00  0.00           H  
HETATM   14  H   UNK     1       6.200  38.149  55.981  1.00  0.00           H  
HETATM   15  H   UNK     1       5.048  39.381  57.366  1.00  0.00           H  
HETATM   16  H   UNK     1       5.314  38.019  58.699  1.00  0.00           H  
HETATM   17  H   UNK     1       6.252  40.840  58.668  1.00  0.00           H  
HETATM   18  H   UNK     1       6.332  39.547  60.002  1.00  0.00           H  
HETATM   19  H   UNK     1       6.254  35.915  56.261  1.00  0.00           H  
HETATM   20  H   UNK     1       7.451  36.072  57.730  1.00  0.00           H  
HETATM   21  H   UNK     1       8.214  38.791  57.895  1.00  0.00           H  
HETATM   22  H   UNK     1       8.452  40.618  58.299  1.00  0.00           H  
HETATM   23  H   UNK     1       5.824  35.411  59.081  1.00  0.00           H  
HETATM   24  H   UNK     1       4.884  36.949  58.660  1.00  0.00           H  
HETATM   25  H   UNK     1       9.172  38.154  59.876  1.00  0.00           H  
HETATM   26  H   UNK     1       9.700  39.986  60.034  1.00  0.00           H  
HETATM   27  H   UNK     1       4.540  35.288  56.358  1.00  0.00           H  
HETATM   28  H   UNK     1       3.310  35.531  57.684  1.00  0.00           H  
HETATM   29  H   UNK     1       8.544  40.210  61.922  1.00  0.00           H  
HETATM   30  H   UNK     1       6.974  39.633  61.026  1.00  0.00           H  
HETATM   31  H   UNK     1       4.644  33.065  57.050  1.00  0.00           H  
HETATM   32  H   UNK     1       5.655  33.735  58.484  1.00  0.00           H  
HETATM   33  H   UNK     1       6.926  37.803  62.351  1.00  0.00           H  
HETATM   34  H   UNK     1       8.538  37.255  61.597  1.00  0.00           H  
HETATM   35  H   UNK     1       8.538  38.281  63.151  1.00  0.00           H  
HETATM   36  H   UNK     1       3.559  32.147  58.962  1.00  0.00           H  
HETATM   37  H   UNK     1       3.826  33.680  59.983  1.00  0.00           H  
HETATM   38  H   UNK     1       2.561  33.680  58.617  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9    7   11   29   30                                       
CONECT   10    8   12   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-69 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      42.438   1.384  36.327  1.00  0.00           C  
HETATM    2  C   UNK     1      42.892  -0.074  36.379  1.00  0.00           C  
HETATM    3  C   UNK     1      42.468  -1.184  35.387  1.00  0.00           C  
HETATM    4  C   UNK     1      41.744   1.797  34.988  1.00  0.00           C  
HETATM    5  C   UNK     1      43.751  -1.633  34.671  1.00  0.00           C  
HETATM    6  C   UNK     1      42.392   3.022  34.356  1.00  0.00           C  
HETATM    7  C   UNK     1      44.205  -3.136  34.616  1.00  0.00           C  
HETATM    8  C   UNK     1      43.506   3.680  35.180  1.00  0.00           C  
HETATM    9  C   UNK     1      43.129  -4.194  34.893  1.00  0.00           C  
HETATM   10  C   UNK     1      43.227   5.127  35.606  1.00  0.00           C  
HETATM   11  C   UNK     1      43.572  -5.099  36.006  1.00  0.00           C  
HETATM   12  C   UNK     1      42.129   5.840  34.841  1.00  0.00           C  
HETATM   13  H   UNK     1      43.354   2.048  36.473  1.00  0.00           H  
HETATM   14  H   UNK     1      41.660   1.512  37.150  1.00  0.00           H  
HETATM   15  H   UNK     1      42.574  -0.451  37.406  1.00  0.00           H  
HETATM   16  H   UNK     1      43.987   0.048  36.086  1.00  0.00           H  
HETATM   17  H   UNK     1      41.718  -0.774  34.632  1.00  0.00           H  
HETATM   18  H   UNK     1      41.968  -2.054  35.927  1.00  0.00           H  
HETATM   19  H   UNK     1      40.648   2.030  35.199  1.00  0.00           H  
HETATM   20  H   UNK     1      41.851   0.929  34.256  1.00  0.00           H  
HETATM   21  H   UNK     1      44.605  -1.062  35.165  1.00  0.00           H  
HETATM   22  H   UNK     1      43.494  -1.426  33.580  1.00  0.00           H  
HETATM   23  H   UNK     1      42.836   2.707  33.354  1.00  0.00           H  
HETATM   24  H   UNK     1      41.566   3.803  34.268  1.00  0.00           H  
HETATM   25  H   UNK     1      44.622  -3.332  33.573  1.00  0.00           H  
HETATM   26  H   UNK     1      44.961  -3.250  35.462  1.00  0.00           H  
HETATM   27  H   UNK     1      43.664   3.058  36.122  1.00  0.00           H  
HETATM   28  H   UNK     1      44.423   3.718  34.504  1.00  0.00           H  
HETATM   29  H   UNK     1      42.158  -3.676  35.192  1.00  0.00           H  
HETATM   30  H   UNK     1      42.963  -4.814  33.951  1.00  0.00           H  
HETATM   31  H   UNK     1      43.788   5.617  36.417  1.00  0.00           H  
HETATM   32  H   UNK     1      42.657  -5.529  36.534  1.00  0.00           H  
HETATM   33  H   UNK     1      44.197  -5.950  35.578  1.00  0.00           H  
HETATM   34  H   UNK     1      44.197  -4.506  36.752  1.00  0.00           H  
HETATM   35  H   UNK     1      41.590   5.317  34.035  1.00  0.00           H  
HETATM   36  H   UNK     1      41.871   6.882  35.090  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9    7   11   29   30                                       
CONECT   10   12    8   31                                            
CONECT   11    9   32   33   34                                       
CONECT   12   10   35   36                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-70 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       5.026  43.510  37.622  1.00  0.00           C  
HETATM    2  C   UNK     1       6.430  42.951  37.937  1.00  0.00           C  
HETATM    3  C   UNK     1       6.500  41.594  38.603  1.00  0.00           C  
HETATM    4  C   UNK     1       4.811  45.032  37.782  1.00  0.00           C  
HETATM    5  C   UNK     1       5.144  40.996  38.867  1.00  0.00           C  
HETATM    6  C   UNK     1       6.085  45.766  38.176  1.00  0.00           C  
HETATM    7  C   UNK     1       4.871  40.358  40.209  1.00  0.00           C  
HETATM    8  C   UNK     1       5.826  46.886  39.199  1.00  0.00           C  
HETATM    9  C   UNK     1       3.712  40.817  41.073  1.00  0.00           C  
HETATM   10  C   UNK     1       6.637  46.566  40.463  1.00  0.00           C  
HETATM   11  C   UNK     1       2.866  42.032  40.629  1.00  0.00           C  
HETATM   12  C   UNK     1       5.914  46.115  41.698  1.00  0.00           C  
HETATM   13  H   UNK     1       4.287  42.986  38.313  1.00  0.00           H  
HETATM   14  H   UNK     1       4.878  43.311  36.509  1.00  0.00           H  
HETATM   15  H   UNK     1       7.000  42.880  36.953  1.00  0.00           H  
HETATM   16  H   UNK     1       6.871  43.676  38.699  1.00  0.00           H  
HETATM   17  H   UNK     1       7.083  40.887  37.926  1.00  0.00           H  
HETATM   18  H   UNK     1       7.011  41.736  39.612  1.00  0.00           H  
HETATM   19  H   UNK     1       4.438  45.454  36.791  1.00  0.00           H  
HETATM   20  H   UNK     1       4.051  45.186  38.618  1.00  0.00           H  
HETATM   21  H   UNK     1       4.379  41.831  38.733  1.00  0.00           H  
HETATM   22  H   UNK     1       5.084  40.125  38.134  1.00  0.00           H  
HETATM   23  H   UNK     1       6.814  45.016  38.632  1.00  0.00           H  
HETATM   24  H   UNK     1       6.514  46.247  37.236  1.00  0.00           H  
HETATM   25  H   UNK     1       5.523  39.545  40.565  1.00  0.00           H  
HETATM   26  H   UNK     1       6.158  47.888  38.769  1.00  0.00           H  
HETATM   27  H   UNK     1       4.715  46.950  39.445  1.00  0.00           H  
HETATM   28  H   UNK     1       3.476  40.288  42.010  1.00  0.00           H  
HETATM   29  H   UNK     1       7.734  46.666  40.464  1.00  0.00           H  
HETATM   30  H   UNK     1       1.758  41.779  40.722  1.00  0.00           H  
HETATM   31  H   UNK     1       3.107  42.927  41.294  1.00  0.00           H  
HETATM   32  H   UNK     1       3.107  42.288  39.545  1.00  0.00           H  
HETATM   33  H   UNK     1       4.817  46.018  41.689  1.00  0.00           H  
HETATM   34  H   UNK     1       6.480  45.882  42.614  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25                                            
CONECT    8    6   10   26   27                                       
CONECT    9    7   11   28                                            
CONECT   10    8   12   29                                            
CONECT   11    9   30   31   32                                       
CONECT   12   10   33   34                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    8                                                      
CONECT   27    8                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   11                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-71 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      40.158  17.719  25.686  1.00  0.00           C  
HETATM    2  C   UNK     1      39.245  17.533  24.416  1.00  0.00           C  
HETATM    3  C   UNK     1      37.818  17.215  24.848  1.00  0.00           C  
HETATM    4  C   UNK     1      39.460  17.749  27.038  1.00  0.00           C  
HETATM    5  C   UNK     1      36.780  18.117  24.071  1.00  0.00           C  
HETATM    6  C   UNK     1      39.853  16.748  28.127  1.00  0.00           C  
HETATM    7  C   UNK     1      37.246  19.119  23.023  1.00  0.00           C  
HETATM    8  C   UNK     1      38.958  15.529  28.222  1.00  0.00           C  
HETATM    9  C   UNK     1      36.388  20.391  23.074  1.00  0.00           C  
HETATM   10  C   UNK     1      38.201  15.377  29.596  1.00  0.00           C  
HETATM   11  C   UNK     1      35.621  20.595  24.399  1.00  0.00           C  
HETATM   12  C   UNK     1      38.846  16.025  30.865  1.00  0.00           C  
HETATM   13  H   UNK     1      40.904  16.857  25.702  1.00  0.00           H  
HETATM   14  H   UNK     1      40.622  18.754  25.568  1.00  0.00           H  
HETATM   15  H   UNK     1      39.649  16.675  23.783  1.00  0.00           H  
HETATM   16  H   UNK     1      39.248  18.496  23.806  1.00  0.00           H  
HETATM   17  H   UNK     1      37.714  17.406  25.967  1.00  0.00           H  
HETATM   18  H   UNK     1      37.600  16.122  24.609  1.00  0.00           H  
HETATM   19  H   UNK     1      39.629  18.789  27.472  1.00  0.00           H  
HETATM   20  H   UNK     1      38.389  17.452  26.786  1.00  0.00           H  
HETATM   21  H   UNK     1      36.214  18.714  24.861  1.00  0.00           H  
HETATM   22  H   UNK     1      36.199  17.357  23.452  1.00  0.00           H  
HETATM   23  H   UNK     1      40.915  16.392  27.916  1.00  0.00           H  
HETATM   24  H   UNK     1      39.753  17.298  29.121  1.00  0.00           H  
HETATM   25  H   UNK     1      37.156  18.648  21.988  1.00  0.00           H  
HETATM   26  H   UNK     1      38.331  19.398  23.236  1.00  0.00           H  
HETATM   27  H   UNK     1      38.179  15.594  27.392  1.00  0.00           H  
HETATM   28  H   UNK     1      39.639  14.620  28.126  1.00  0.00           H  
HETATM   29  H   UNK     1      37.072  21.289  22.918  1.00  0.00           H  
HETATM   30  H   UNK     1      35.599  20.283  22.258  1.00  0.00           H  
HETATM   31  H   UNK     1      37.246  14.831  29.661  1.00  0.00           H  
HETATM   32  H   UNK     1      35.361  19.580  24.849  1.00  0.00           H  
HETATM   33  H   UNK     1      36.274  21.178  25.130  1.00  0.00           H  
HETATM   34  H   UNK     1      34.662  21.178  24.197  1.00  0.00           H  
HETATM   35  H   UNK     1      39.801  16.567  30.782  1.00  0.00           H  
HETATM   36  H   UNK     1      38.345  15.939  31.842  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9    7   11   29   30                                       
CONECT   10    8   12   31                                            
CONECT   11    9   32   33   34                                       
CONECT   12   10   35   36                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-72 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      12.810  10.788  40.367  1.00  0.00           C  
HETATM    2  C   UNK     1      12.303  10.237  38.966  1.00  0.00           C  
HETATM    3  C   UNK     1      13.277   9.193  38.377  1.00  0.00           C  
HETATM    4  C   UNK     1      14.184  10.277  40.815  1.00  0.00           C  
HETATM    5  C   UNK     1      12.563   7.864  37.968  1.00  0.00           C  
HETATM    6  C   UNK     1      15.257  11.317  41.074  1.00  0.00           C  
HETATM    7  C   UNK     1      11.539   7.262  39.008  1.00  0.00           C  
HETATM    8  C   UNK     1      16.057  11.725  39.899  1.00  0.00           C  
HETATM    9  C   UNK     1      11.890   5.821  39.304  1.00  0.00           C  
HETATM   10  C   UNK     1      16.204  13.278  39.775  1.00  0.00           C  
HETATM   11  C   UNK     1      13.141   5.341  38.509  1.00  0.00           C  
HETATM   12  C   UNK     1      15.712  13.918  41.076  1.00  0.00           C  
HETATM   13  H   UNK     1      12.862  11.925  40.300  1.00  0.00           H  
HETATM   14  H   UNK     1      12.065  10.408  41.143  1.00  0.00           H  
HETATM   15  H   UNK     1      12.211  11.109  38.238  1.00  0.00           H  
HETATM   16  H   UNK     1      11.294   9.731  39.127  1.00  0.00           H  
HETATM   17  H   UNK     1      14.071   8.954  39.159  1.00  0.00           H  
HETATM   18  H   UNK     1      13.735   9.642  37.435  1.00  0.00           H  
HETATM   19  H   UNK     1      14.034   9.691  41.782  1.00  0.00           H  
HETATM   20  H   UNK     1      14.572   9.665  39.935  1.00  0.00           H  
HETATM   21  H   UNK     1      11.996   8.061  36.999  1.00  0.00           H  
HETATM   22  H   UNK     1      13.396   7.090  37.883  1.00  0.00           H  
HETATM   23  H   UNK     1      15.973  10.894  41.854  1.00  0.00           H  
HETATM   24  H   UNK     1      14.703  12.255  41.411  1.00  0.00           H  
HETATM   25  H   UNK     1      11.581   7.867  39.973  1.00  0.00           H  
HETATM   26  H   UNK     1      10.489   7.308  38.568  1.00  0.00           H  
HETATM   27  H   UNK     1      15.549  11.331  38.958  1.00  0.00           H  
HETATM   28  H   UNK     1      17.103  11.291  40.029  1.00  0.00           H  
HETATM   29  H   UNK     1      11.003   5.162  39.024  1.00  0.00           H  
HETATM   30  H   UNK     1      12.133   5.743  40.415  1.00  0.00           H  
HETATM   31  H   UNK     1      17.298  13.549  39.603  1.00  0.00           H  
HETATM   32  H   UNK     1      15.589  13.660  38.894  1.00  0.00           H  
HETATM   33  H   UNK     1      13.167   4.201  38.492  1.00  0.00           H  
HETATM   34  H   UNK     1      13.086   5.735  37.441  1.00  0.00           H  
HETATM   35  H   UNK     1      14.085   5.735  39.012  1.00  0.00           H  
HETATM   36  H   UNK     1      14.572  13.924  41.090  1.00  0.00           H  
HETATM   37  H   UNK     1      16.099  13.317  41.965  1.00  0.00           H  
HETATM   38  H   UNK     1      16.099  14.988  41.143  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10    8   12   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-73 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      15.073  28.146  31.420  1.00  0.00           C  
HETATM    2  C   UNK     1      14.667  27.735  32.812  1.00  0.00           C  
HETATM    3  C   UNK     1      15.559  26.799  33.605  1.00  0.00           C  
HETATM    4  C   UNK     1      15.396  29.666  31.147  1.00  0.00           C  
HETATM    5  C   UNK     1      16.849  26.258  32.889  1.00  0.00           C  
HETATM    6  C   UNK     1      15.016  30.563  32.327  1.00  0.00           C  
HETATM    7  C   UNK     1      17.187  24.748  33.037  1.00  0.00           C  
HETATM    8  C   UNK     1      13.988  31.572  31.874  1.00  0.00           C  
HETATM    9  C   UNK     1      18.496  24.523  33.807  1.00  0.00           C  
HETATM   10  C   UNK     1      13.301  31.358  30.509  1.00  0.00           C  
HETATM   11  C   UNK     1      18.262  23.998  35.262  1.00  0.00           C  
HETATM   12  C   UNK     1      13.487  32.748  29.815  1.00  0.00           C  
HETATM   13  H   UNK     1      14.222  27.852  30.721  1.00  0.00           H  
HETATM   14  H   UNK     1      16.068  27.616  31.253  1.00  0.00           H  
HETATM   15  H   UNK     1      13.729  28.111  33.250  1.00  0.00           H  
HETATM   16  H   UNK     1      15.314  26.511  34.639  1.00  0.00           H  
HETATM   17  H   UNK     1      16.514  29.774  30.950  1.00  0.00           H  
HETATM   18  H   UNK     1      14.781  29.997  30.246  1.00  0.00           H  
HETATM   19  H   UNK     1      17.736  26.846  33.299  1.00  0.00           H  
HETATM   20  H   UNK     1      16.636  26.395  31.777  1.00  0.00           H  
HETATM   21  H   UNK     1      14.580  29.925  33.165  1.00  0.00           H  
HETATM   22  H   UNK     1      15.943  31.105  32.710  1.00  0.00           H  
HETATM   23  H   UNK     1      16.338  24.234  33.598  1.00  0.00           H  
HETATM   24  H   UNK     1      17.315  24.312  31.991  1.00  0.00           H  
HETATM   25  H   UNK     1      14.507  32.586  31.835  1.00  0.00           H  
HETATM   26  H   UNK     1      13.143  31.470  32.632  1.00  0.00           H  
HETATM   27  H   UNK     1      19.125  23.760  33.240  1.00  0.00           H  
HETATM   28  H   UNK     1      19.024  25.531  33.887  1.00  0.00           H  
HETATM   29  H   UNK     1      12.196  31.107  30.639  1.00  0.00           H  
HETATM   30  H   UNK     1      13.736  30.490  29.912  1.00  0.00           H  
HETATM   31  H   UNK     1      17.143  23.924  35.465  1.00  0.00           H  
HETATM   32  H   UNK     1      18.737  22.967  35.375  1.00  0.00           H  
HETATM   33  H   UNK     1      18.737  24.719  36.007  1.00  0.00           H  
HETATM   34  H   UNK     1      12.465  33.200  29.589  1.00  0.00           H  
HETATM   35  H   UNK     1      14.066  33.444  30.508  1.00  0.00           H  
HETATM   36  H   UNK     1      14.065  32.612  28.842  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15                                            
CONECT    3    2    5   16                                            
CONECT    4    1    6   17   18                                       
CONECT    5    7    3   19   20                                       
CONECT    6    4    8   21   22                                       
CONECT    7    5    9   23   24                                       
CONECT    8   10    6   25   26                                       
CONECT    9    7   11   27   28                                       
CONECT   10   12    8   29   30                                       
CONECT   11    9   31   32   33                                       
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    3                                                      
CONECT   17    4                                                      
CONECT   18    4                                                      
CONECT   19    5                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-74 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      35.929  21.785  33.344  1.00  0.00           C  
HETATM    2  C   UNK     1      37.121  21.594  34.268  1.00  0.00           C  
HETATM    3  C   UNK     1      38.047  20.432  34.058  1.00  0.00           C  
HETATM    4  C   UNK     1      34.583  21.425  34.072  1.00  0.00           C  
HETATM    5  C   UNK     1      37.505  19.385  33.068  1.00  0.00           C  
HETATM    6  C   UNK     1      34.668  20.966  35.557  1.00  0.00           C  
HETATM    7  C   UNK     1      37.008  18.170  33.796  1.00  0.00           C  
HETATM    8  C   UNK     1      33.830  21.784  36.572  1.00  0.00           C  
HETATM    9  C   UNK     1      35.496  17.877  33.490  1.00  0.00           C  
HETATM   10  C   UNK     1      32.931  20.856  37.393  1.00  0.00           C  
HETATM   11  C   UNK     1      35.314  16.577  32.717  1.00  0.00           C  
HETATM   12  C   UNK     1      33.305  19.430  37.121  1.00  0.00           C  
HETATM   13  H   UNK     1      36.052  21.109  32.434  1.00  0.00           H  
HETATM   14  H   UNK     1      35.888  22.880  33.028  1.00  0.00           H  
HETATM   15  H   UNK     1      37.753  22.539  34.190  1.00  0.00           H  
HETATM   16  H   UNK     1      36.640  21.371  35.277  1.00  0.00           H  
HETATM   17  H   UNK     1      38.220  19.923  35.063  1.00  0.00           H  
HETATM   18  H   UNK     1      39.010  20.848  33.613  1.00  0.00           H  
HETATM   19  H   UNK     1      33.919  22.352  34.039  1.00  0.00           H  
HETATM   20  H   UNK     1      34.183  20.518  33.511  1.00  0.00           H  
HETATM   21  H   UNK     1      38.340  19.078  32.355  1.00  0.00           H  
HETATM   22  H   UNK     1      36.637  19.844  32.489  1.00  0.00           H  
HETATM   23  H   UNK     1      34.317  19.883  35.608  1.00  0.00           H  
HETATM   24  H   UNK     1      35.756  21.120  35.863  1.00  0.00           H  
HETATM   25  H   UNK     1      37.629  17.269  33.476  1.00  0.00           H  
HETATM   26  H   UNK     1      37.109  18.365  34.915  1.00  0.00           H  
HETATM   27  H   UNK     1      34.533  22.344  37.275  1.00  0.00           H  
HETATM   28  H   UNK     1      33.177  22.524  36.002  1.00  0.00           H  
HETATM   29  H   UNK     1      35.071  18.736  32.872  1.00  0.00           H  
HETATM   30  H   UNK     1      34.947  17.777  34.485  1.00  0.00           H  
HETATM   31  H   UNK     1      33.066  21.080  38.502  1.00  0.00           H  
HETATM   32  H   UNK     1      31.843  21.026  37.100  1.00  0.00           H  
HETATM   33  H   UNK     1      34.202  16.362  32.589  1.00  0.00           H  
HETATM   34  H   UNK     1      35.803  16.673  31.691  1.00  0.00           H  
HETATM   35  H   UNK     1      35.802  15.722  33.292  1.00  0.00           H  
HETATM   36  H   UNK     1      32.360  18.805  37.003  1.00  0.00           H  
HETATM   37  H   UNK     1      33.921  19.374  36.163  1.00  0.00           H  
HETATM   38  H   UNK     1      33.920  19.027  37.992  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10    8   12   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-75 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       8.034  41.701  33.016  1.00  0.00           C  
HETATM    2  C   UNK     1       7.473  42.478  31.822  1.00  0.00           C  
HETATM    3  C   UNK     1       6.796  41.770  30.640  1.00  0.00           C  
HETATM    4  C   UNK     1       8.062  40.205  32.733  1.00  0.00           C  
HETATM    5  C   UNK     1       7.702  41.739  29.385  1.00  0.00           C  
HETATM    6  C   UNK     1       6.981  39.392  33.443  1.00  0.00           C  
HETATM    7  C   UNK     1       7.183  42.519  28.129  1.00  0.00           C  
HETATM    8  C   UNK     1       6.054  40.144  34.445  1.00  0.00           C  
HETATM    9  C   UNK     1       5.889  43.255  28.343  1.00  0.00           C  
HETATM   10  C   UNK     1       5.554  39.297  35.607  1.00  0.00           C  
HETATM   11  C   UNK     1       4.654  42.500  27.736  1.00  0.00           C  
HETATM   12  C   UNK     1       5.980  37.810  35.479  1.00  0.00           C  
HETATM   13  H   UNK     1       9.095  42.060  33.227  1.00  0.00           H  
HETATM   14  H   UNK     1       7.361  41.887  33.917  1.00  0.00           H  
HETATM   15  H   UNK     1       8.346  43.066  31.384  1.00  0.00           H  
HETATM   16  H   UNK     1       6.604  43.046  32.291  1.00  0.00           H  
HETATM   17  H   UNK     1       5.831  42.321  30.384  1.00  0.00           H  
HETATM   18  H   UNK     1       6.585  40.693  30.948  1.00  0.00           H  
HETATM   19  H   UNK     1       8.807  39.743  32.066  1.00  0.00           H  
HETATM   20  H   UNK     1       7.840  40.649  29.084  1.00  0.00           H  
HETATM   21  H   UNK     1       8.663  42.270  29.694  1.00  0.00           H  
HETATM   22  H   UNK     1       6.861  38.314  33.253  1.00  0.00           H  
HETATM   23  H   UNK     1       7.031  41.770  27.283  1.00  0.00           H  
HETATM   24  H   UNK     1       7.970  43.308  27.890  1.00  0.00           H  
HETATM   25  H   UNK     1       6.635  41.027  34.872  1.00  0.00           H  
HETATM   26  H   UNK     1       5.130  40.459  33.855  1.00  0.00           H  
HETATM   27  H   UNK     1       5.968  44.280  27.851  1.00  0.00           H  
HETATM   28  H   UNK     1       5.722  43.338  29.467  1.00  0.00           H  
HETATM   29  H   UNK     1       5.980  39.718  36.577  1.00  0.00           H  
HETATM   30  H   UNK     1       4.415  39.335  35.601  1.00  0.00           H  
HETATM   31  H   UNK     1       4.818  41.375  27.816  1.00  0.00           H  
HETATM   32  H   UNK     1       3.713  42.789  28.310  1.00  0.00           H  
HETATM   33  H   UNK     1       4.534  42.789  26.639  1.00  0.00           H  
HETATM   34  H   UNK     1       5.051  37.152  35.423  1.00  0.00           H  
HETATM   35  H   UNK     1       6.601  37.673  34.533  1.00  0.00           H  
HETATM   36  H   UNK     1       6.600  37.514  36.388  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19                                            
CONECT    5    7    3   20   21                                       
CONECT    6    4    8   22                                            
CONECT    7    9    5   23   24                                       
CONECT    8    6   10   25   26                                       
CONECT    9   11    7   27   28                                       
CONECT   10    8   12   29   30                                       
CONECT   11    9   31   32   33                                       
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    5                                                      
CONECT   21    5                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-76 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       0.842  29.794  39.093  1.00  0.00           C  
HETATM    2  C   UNK     1       1.245  29.852  40.557  1.00  0.00           C  
HETATM    3  C   UNK     1       0.186  30.422  41.500  1.00  0.00           C  
HETATM    4  C   UNK     1       1.679  30.675  38.122  1.00  0.00           C  
HETATM    5  C   UNK     1      -1.238  30.685  40.937  1.00  0.00           C  
HETATM    6  C   UNK     1       2.728  31.643  38.784  1.00  0.00           C  
HETATM    7  C   UNK     1      -2.289  29.915  41.717  1.00  0.00           C  
HETATM    8  C   UNK     1       4.151  31.114  38.485  1.00  0.00           C  
HETATM    9  C   UNK     1      -3.239  30.864  42.551  1.00  0.00           C  
HETATM   10  C   UNK     1       5.087  32.043  37.728  1.00  0.00           C  
HETATM   11  C   UNK     1      -4.698  30.693  42.127  1.00  0.00           C  
HETATM   12  C   UNK     1       5.484  31.578  36.343  1.00  0.00           C  
HETATM   13  H   UNK     1       0.008  29.166  38.741  1.00  0.00           H  
HETATM   14  H   UNK     1       2.229  29.508  40.913  1.00  0.00           H  
HETATM   15  H   UNK     1       0.427  30.641  42.553  1.00  0.00           H  
HETATM   16  H   UNK     1       1.544  30.624  37.030  1.00  0.00           H  
HETATM   17  H   UNK     1      -1.466  31.799  41.007  1.00  0.00           H  
HETATM   18  H   UNK     1      -1.267  30.335  39.852  1.00  0.00           H  
HETATM   19  H   UNK     1       2.610  32.691  38.351  1.00  0.00           H  
HETATM   20  H   UNK     1       2.559  31.687  39.911  1.00  0.00           H  
HETATM   21  H   UNK     1      -2.923  29.315  40.984  1.00  0.00           H  
HETATM   22  H   UNK     1      -1.746  29.235  42.454  1.00  0.00           H  
HETATM   23  H   UNK     1       4.041  30.160  37.870  1.00  0.00           H  
HETATM   24  H   UNK     1       4.636  30.972  39.507  1.00  0.00           H  
HETATM   25  H   UNK     1      -3.141  30.611  43.658  1.00  0.00           H  
HETATM   26  H   UNK     1      -2.931  31.945  42.358  1.00  0.00           H  
HETATM   27  H   UNK     1       5.451  32.990  38.158  1.00  0.00           H  
HETATM   28  H   UNK     1      -4.945  29.582  42.055  1.00  0.00           H  
HETATM   29  H   UNK     1      -5.378  31.184  42.898  1.00  0.00           H  
HETATM   30  H   UNK     1      -4.858  31.184  41.111  1.00  0.00           H  
HETATM   31  H   UNK     1       5.097  30.624  35.951  1.00  0.00           H  
HETATM   32  H   UNK     1       6.159  32.192  35.727  1.00  0.00           H  
CONECT    1    4    2   13                                            
CONECT    2    1    3   14                                            
CONECT    3    2    5   15                                            
CONECT    4    6    1   16                                            
CONECT    5    3    7   17   18                                       
CONECT    6    4    8   19   20                                       
CONECT    7    5    9   21   22                                       
CONECT    8   10    6   23   24                                       
CONECT    9    7   11   25   26                                       
CONECT   10   12    8   27                                            
CONECT   11    9   28   29   30                                       
CONECT   12   10   31   32                                            
CONECT   13    1                                                      
CONECT   14    2                                                      
CONECT   15    3                                                      
CONECT   16    4                                                      
CONECT   17    5                                                      
CONECT   18    5                                                      
CONECT   19    6                                                      
CONECT   20    6                                                      
CONECT   21    7                                                      
CONECT   22    7                                                      
CONECT   23    8                                                      
CONECT   24    8                                                      
CONECT   25    9                                                      
CONECT   26    9                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   11                                                      
CONECT   31   12                                                      
CONECT   32   12                                                      
MASTER        0    0    0    0    0    0    0    0   32    0   32    0
END
COMPND    Dodecane-77 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       8.134  14.790  55.130  1.00  0.00           C  
HETATM    2  C   UNK     1       6.615  14.816  54.800  1.00  0.00           C  
HETATM    3  C   UNK     1       5.806  13.558  55.122  1.00  0.00           C  
HETATM    4  C   UNK     1       8.668  15.708  56.254  1.00  0.00           C  
HETATM    5  C   UNK     1       5.193  12.777  53.909  1.00  0.00           C  
HETATM    6  C   UNK     1      10.100  16.193  55.987  1.00  0.00           C  
HETATM    7  C   UNK     1       5.331  13.398  52.513  1.00  0.00           C  
HETATM    8  C   UNK     1      11.003  15.363  55.012  1.00  0.00           C  
HETATM    9  C   UNK     1       6.233  12.628  51.503  1.00  0.00           C  
HETATM   10  C   UNK     1      11.578  16.144  53.760  1.00  0.00           C  
HETATM   11  C   UNK     1       7.058  11.586  52.164  1.00  0.00           C  
HETATM   12  C   UNK     1      11.069  17.601  53.777  1.00  0.00           C  
HETATM   13  H   UNK     1       8.396  13.719  55.418  1.00  0.00           H  
HETATM   14  H   UNK     1       8.627  15.195  54.185  1.00  0.00           H  
HETATM   15  H   UNK     1       6.510  15.014  53.683  1.00  0.00           H  
HETATM   16  H   UNK     1       6.182  15.623  55.479  1.00  0.00           H  
HETATM   17  H   UNK     1       5.661  13.217  56.159  1.00  0.00           H  
HETATM   18  H   UNK     1       7.985  16.616  56.341  1.00  0.00           H  
HETATM   19  H   UNK     1       8.683  15.101  57.219  1.00  0.00           H  
HETATM   20  H   UNK     1       4.680  11.814  54.054  1.00  0.00           H  
HETATM   21  H   UNK     1      10.636  16.229  56.992  1.00  0.00           H  
HETATM   22  H   UNK     1       9.961  17.191  55.454  1.00  0.00           H  
HETATM   23  H   UNK     1       5.766  14.444  52.639  1.00  0.00           H  
HETATM   24  H   UNK     1       4.283  13.376  52.065  1.00  0.00           H  
HETATM   25  H   UNK     1      10.384  14.488  54.623  1.00  0.00           H  
HETATM   26  H   UNK     1      11.914  15.055  55.626  1.00  0.00           H  
HETATM   27  H   UNK     1       6.925  13.373  50.988  1.00  0.00           H  
HETATM   28  H   UNK     1       5.550  12.107  50.753  1.00  0.00           H  
HETATM   29  H   UNK     1      11.230  15.633  52.803  1.00  0.00           H  
HETATM   30  H   UNK     1      12.717  16.142  53.804  1.00  0.00           H  
HETATM   31  H   UNK     1       6.377  10.815  52.654  1.00  0.00           H  
HETATM   32  H   UNK     1       7.716  11.073  51.387  1.00  0.00           H  
HETATM   33  H   UNK     1       7.716  12.071  52.959  1.00  0.00           H  
HETATM   34  H   UNK     1       9.929  17.607  53.777  1.00  0.00           H  
HETATM   35  H   UNK     1      11.452  18.126  54.714  1.00  0.00           H  
HETATM   36  H   UNK     1      11.452  18.147  52.852  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17                                            
CONECT    4    1    6   18   19                                       
CONECT    5    7    3   20                                            
CONECT    6    8    4   21   22                                       
CONECT    7    9    5   23   24                                       
CONECT    8   10    6   25   26                                       
CONECT    9   11    7   27   28                                       
CONECT   10   12    8   29   30                                       
CONECT   11    9   31   32   33                                       
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    4                                                      
CONECT   19    4                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-78 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      30.752  27.626  30.992  1.00  0.00           C  
HETATM    2  C   UNK     1      30.018  26.512  30.193  1.00  0.00           C  
HETATM    3  C   UNK     1      30.989  25.741  29.252  1.00  0.00           C  
HETATM    4  C   UNK     1      32.259  27.490  30.640  1.00  0.00           C  
HETATM    5  C   UNK     1      30.504  25.568  27.761  1.00  0.00           C  
HETATM    6  C   UNK     1      32.833  28.781  29.995  1.00  0.00           C  
HETATM    7  C   UNK     1      29.224  26.360  27.479  1.00  0.00           C  
HETATM    8  C   UNK     1      32.080  30.086  30.264  1.00  0.00           C  
HETATM    9  C   UNK     1      28.013  25.464  27.391  1.00  0.00           C  
HETATM   10  C   UNK     1      31.800  30.924  28.978  1.00  0.00           C  
HETATM   11  C   UNK     1      28.228  23.920  27.170  1.00  0.00           C  
HETATM   12  C   UNK     1      32.219  30.259  27.668  1.00  0.00           C  
HETATM   13  H   UNK     1      30.366  28.653  30.684  1.00  0.00           H  
HETATM   14  H   UNK     1      30.576  27.519  32.113  1.00  0.00           H  
HETATM   15  H   UNK     1      29.196  26.989  29.564  1.00  0.00           H  
HETATM   16  H   UNK     1      29.583  25.768  30.940  1.00  0.00           H  
HETATM   17  H   UNK     1      31.150  24.701  29.690  1.00  0.00           H  
HETATM   18  H   UNK     1      31.937  26.372  29.199  1.00  0.00           H  
HETATM   19  H   UNK     1      32.388  26.626  29.907  1.00  0.00           H  
HETATM   20  H   UNK     1      32.828  27.302  31.609  1.00  0.00           H  
HETATM   21  H   UNK     1      30.304  24.463  27.564  1.00  0.00           H  
HETATM   22  H   UNK     1      31.323  25.967  27.075  1.00  0.00           H  
HETATM   23  H   UNK     1      32.853  28.622  28.866  1.00  0.00           H  
HETATM   24  H   UNK     1      33.855  28.925  30.478  1.00  0.00           H  
HETATM   25  H   UNK     1      29.344  26.915  26.490  1.00  0.00           H  
HETATM   26  H   UNK     1      29.063  27.087  28.343  1.00  0.00           H  
HETATM   27  H   UNK     1      32.701  30.720  30.979  1.00  0.00           H  
HETATM   28  H   UNK     1      31.067  29.802  30.703  1.00  0.00           H  
HETATM   29  H   UNK     1      26.997  25.883  27.481  1.00  0.00           H  
HETATM   30  H   UNK     1      31.336  31.922  29.013  1.00  0.00           H  
HETATM   31  H   UNK     1      29.247  23.513  27.082  1.00  0.00           H  
HETATM   32  H   UNK     1      27.358  23.247  27.103  1.00  0.00           H  
HETATM   33  H   UNK     1      32.681  29.259  27.681  1.00  0.00           H  
HETATM   34  H   UNK     1      32.059  30.779  26.710  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9   11    7   29                                            
CONECT   10   12    8   30                                            
CONECT   11    9   31   32                                            
CONECT   12   10   33   34                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-79 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       9.762   3.384  60.374  1.00  0.00           C  
HETATM    2  C   UNK     1      11.112   3.836  60.928  1.00  0.00           C  
HETATM    3  C   UNK     1      12.386   3.774  60.032  1.00  0.00           C  
HETATM    4  C   UNK     1       9.874   2.846  58.905  1.00  0.00           C  
HETATM    5  C   UNK     1      13.736   3.408  60.595  1.00  0.00           C  
HETATM    6  C   UNK     1       8.991   3.622  57.890  1.00  0.00           C  
HETATM    7  C   UNK     1      13.672   2.814  62.055  1.00  0.00           C  
HETATM    8  C   UNK     1       8.088   4.694  58.453  1.00  0.00           C  
HETATM    9  C   UNK     1      14.837   3.361  62.955  1.00  0.00           C  
HETATM   10  C   UNK     1       6.658   4.238  58.243  1.00  0.00           C  
HETATM   11  C   UNK     1      15.655   4.491  62.354  1.00  0.00           C  
HETATM   12  C   UNK     1       6.573   3.021  57.272  1.00  0.00           C  
HETATM   13  H   UNK     1       9.044   4.269  60.387  1.00  0.00           H  
HETATM   14  H   UNK     1       9.382   2.532  61.030  1.00  0.00           H  
HETATM   15  H   UNK     1      11.323   3.192  61.844  1.00  0.00           H  
HETATM   16  H   UNK     1      10.964   4.954  61.093  1.00  0.00           H  
HETATM   17  H   UNK     1      12.503   4.809  59.569  1.00  0.00           H  
HETATM   18  H   UNK     1      12.160   2.888  59.351  1.00  0.00           H  
HETATM   19  H   UNK     1       9.556   1.751  58.896  1.00  0.00           H  
HETATM   20  H   UNK     1      10.958   2.985  58.580  1.00  0.00           H  
HETATM   21  H   UNK     1      14.214   2.632  59.911  1.00  0.00           H  
HETATM   22  H   UNK     1      14.346   4.369  60.652  1.00  0.00           H  
HETATM   23  H   UNK     1       8.331   2.862  57.355  1.00  0.00           H  
HETATM   24  H   UNK     1       9.726   4.175  57.217  1.00  0.00           H  
HETATM   25  H   UNK     1      12.675   3.100  62.527  1.00  0.00           H  
HETATM   26  H   UNK     1      13.778   1.681  61.983  1.00  0.00           H  
HETATM   27  H   UNK     1       8.294   4.832  59.566  1.00  0.00           H  
HETATM   28  H   UNK     1       8.274   5.691  57.933  1.00  0.00           H  
HETATM   29  H   UNK     1      15.048   2.951  63.955  1.00  0.00           H  
HETATM   30  H   UNK     1       6.057   5.102  57.804  1.00  0.00           H  
HETATM   31  H   UNK     1       6.238   3.915  59.252  1.00  0.00           H  
HETATM   32  H   UNK     1      15.412   4.872  61.350  1.00  0.00           H  
HETATM   33  H   UNK     1      16.490   4.929  62.923  1.00  0.00           H  
HETATM   34  H   UNK     1       5.479   2.770  57.072  1.00  0.00           H  
HETATM   35  H   UNK     1       7.089   3.281  56.289  1.00  0.00           H  
HETATM   36  H   UNK     1       7.089   2.121  57.745  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9    7   11   29                                            
CONECT   10   12    8   30   31                                       
CONECT   11    9   32   33                                            
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-80 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       5.195  12.748  32.301  1.00  0.00           C  
HETATM    2  C   UNK     1       4.009  13.233  31.365  1.00  0.00           C  
HETATM    3  C   UNK     1       3.538  14.686  31.563  1.00  0.00           C  
HETATM    4  C   UNK     1       5.722  13.823  33.357  1.00  0.00           C  
HETATM    5  C   UNK     1       2.128  14.876  32.191  1.00  0.00           C  
HETATM    6  C   UNK     1       7.268  13.987  33.231  1.00  0.00           C  
HETATM    7  C   UNK     1       1.365  13.619  32.378  1.00  0.00           C  
HETATM    8  C   UNK     1       7.730  15.476  32.943  1.00  0.00           C  
HETATM    9  C   UNK     1       0.176  13.520  31.411  1.00  0.00           C  
HETATM   10  C   UNK     1       6.630  16.547  32.728  1.00  0.00           C  
HETATM   11  C   UNK     1      -0.206  14.650  30.442  1.00  0.00           C  
HETATM   12  C   UNK     1       6.543  16.890  31.223  1.00  0.00           C  
HETATM   13  H   UNK     1       5.625  11.737  32.228  1.00  0.00           H  
HETATM   14  H   UNK     1       3.550  12.569  30.616  1.00  0.00           H  
HETATM   15  H   UNK     1       4.293  15.206  32.241  1.00  0.00           H  
HETATM   16  H   UNK     1       3.465  15.126  30.514  1.00  0.00           H  
HETATM   17  H   UNK     1       5.219  14.826  33.156  1.00  0.00           H  
HETATM   18  H   UNK     1       5.470  13.465  34.409  1.00  0.00           H  
HETATM   19  H   UNK     1       2.255  15.371  33.210  1.00  0.00           H  
HETATM   20  H   UNK     1       1.530  15.514  31.459  1.00  0.00           H  
HETATM   21  H   UNK     1       7.631  13.325  32.377  1.00  0.00           H  
HETATM   22  H   UNK     1       7.717  13.687  34.235  1.00  0.00           H  
HETATM   23  H   UNK     1       0.973  13.581  33.448  1.00  0.00           H  
HETATM   24  H   UNK     1       2.066  12.746  32.165  1.00  0.00           H  
HETATM   25  H   UNK     1       8.373  15.456  32.001  1.00  0.00           H  
HETATM   26  H   UNK     1       8.264  15.800  33.896  1.00  0.00           H  
HETATM   27  H   UNK     1      -0.428  12.599  31.412  1.00  0.00           H  
HETATM   28  H   UNK     1       6.891  17.486  33.320  1.00  0.00           H  
HETATM   29  H   UNK     1       5.627  16.143  33.088  1.00  0.00           H  
HETATM   30  H   UNK     1       0.382  15.581  30.422  1.00  0.00           H  
HETATM   31  H   UNK     1      -1.069  14.529  29.768  1.00  0.00           H  
HETATM   32  H   UNK     1       5.449  16.961  30.912  1.00  0.00           H  
HETATM   33  H   UNK     1       7.059  17.888  31.031  1.00  0.00           H  
HETATM   34  H   UNK     1       7.058  16.073  30.617  1.00  0.00           H  
CONECT    1    2    4   13                                            
CONECT    2    3    1   14                                            
CONECT    3    2    5   15   16                                       
CONECT    4    1    6   17   18                                       
CONECT    5    3    7   19   20                                       
CONECT    6    8    4   21   22                                       
CONECT    7    9    5   23   24                                       
CONECT    8   10    6   25   26                                       
CONECT    9   11    7   27                                            
CONECT   10   12    8   28   29                                       
CONECT   11    9   30   31                                            
CONECT   12   10   32   33   34                                       
CONECT   13    1                                                      
CONECT   14    2                                                      
CONECT   15    3                                                      
CONECT   16    3                                                      
CONECT   17    4                                                      
CONECT   18    4                                                      
CONECT   19    5                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28   10                                                      
CONECT   29   10                                                      
CONECT   30   11                                                      
CONECT   31   11                                                      
CONECT   32   12                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-81 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      46.308   3.720  63.179  1.00  0.00           C  
HETATM    2  C   UNK     1      46.114   3.118  64.571  1.00  0.00           C  
HETATM    3  C   UNK     1      46.826   3.846  65.757  1.00  0.00           C  
HETATM    4  C   UNK     1      47.346   4.854  63.129  1.00  0.00           C  
HETATM    5  C   UNK     1      47.796   2.899  66.520  1.00  0.00           C  
HETATM    6  C   UNK     1      46.737   6.231  62.865  1.00  0.00           C  
HETATM    7  C   UNK     1      47.715   1.436  65.979  1.00  0.00           C  
HETATM    8  C   UNK     1      45.223   6.118  62.763  1.00  0.00           C  
HETATM    9  C   UNK     1      47.129   0.273  66.708  1.00  0.00           C  
HETATM   10  C   UNK     1      44.554   6.811  61.560  1.00  0.00           C  
HETATM   11  C   UNK     1      46.918   0.533  68.188  1.00  0.00           C  
HETATM   12  C   UNK     1      45.646   7.644  60.810  1.00  0.00           C  
HETATM   13  H   UNK     1      45.306   4.135  62.825  1.00  0.00           H  
HETATM   14  H   UNK     1      46.697   2.884  62.508  1.00  0.00           H  
HETATM   15  H   UNK     1      44.996   3.111  64.792  1.00  0.00           H  
HETATM   16  H   UNK     1      46.598   2.087  64.521  1.00  0.00           H  
HETATM   17  H   UNK     1      47.419   4.728  65.345  1.00  0.00           H  
HETATM   18  H   UNK     1      46.025   4.197  66.489  1.00  0.00           H  
HETATM   19  H   UNK     1      48.092   4.623  62.298  1.00  0.00           H  
HETATM   20  H   UNK     1      47.842   4.898  64.155  1.00  0.00           H  
HETATM   21  H   UNK     1      48.862   3.282  66.395  1.00  0.00           H  
HETATM   22  H   UNK     1      47.493   2.889  67.620  1.00  0.00           H  
HETATM   23  H   UNK     1      47.152   6.645  61.887  1.00  0.00           H  
HETATM   24  H   UNK     1      47.004   6.930  63.725  1.00  0.00           H  
HETATM   25  H   UNK     1      47.129   1.507  65.004  1.00  0.00           H  
HETATM   26  H   UNK     1      48.819   1.152  66.004  1.00  0.00           H  
HETATM   27  H   UNK     1      44.779   6.570  63.711  1.00  0.00           H  
HETATM   28  H   UNK     1      45.015   5.007  62.622  1.00  0.00           H  
HETATM   29  H   UNK     1      46.121   0.023  66.238  1.00  0.00           H  
HETATM   30  H   UNK     1      47.872  -0.587  66.621  1.00  0.00           H  
HETATM   31  H   UNK     1      43.723   7.501  61.924  1.00  0.00           H  
HETATM   32  H   UNK     1      44.100   6.034  60.859  1.00  0.00           H  
HETATM   33  H   UNK     1      45.801   0.572  68.412  1.00  0.00           H  
HETATM   34  H   UNK     1      47.397  -0.306  68.793  1.00  0.00           H  
HETATM   35  H   UNK     1      47.397   1.528  68.471  1.00  0.00           H  
HETATM   36  H   UNK     1      46.384   6.937  60.304  1.00  0.00           H  
HETATM   37  H   UNK     1      45.148   8.302  60.023  1.00  0.00           H  
HETATM   38  H   UNK     1      46.202   8.301  61.557  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9    7   11   29   30                                       
CONECT   10   12    8   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-82 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      26.410  25.345  33.019  1.00  0.00           C  
HETATM    2  C   UNK     1      26.126  26.822  33.093  1.00  0.00           C  
HETATM    3  C   UNK     1      27.300  27.640  33.747  1.00  0.00           C  
HETATM    4  C   UNK     1      26.485  24.771  31.595  1.00  0.00           C  
HETATM    5  C   UNK     1      28.231  26.703  34.481  1.00  0.00           C  
HETATM    6  C   UNK     1      26.216  25.808  30.546  1.00  0.00           C  
HETATM    7  C   UNK     1      28.611  27.119  35.948  1.00  0.00           C  
HETATM    8  C   UNK     1      24.865  25.835  29.847  1.00  0.00           C  
HETATM    9  C   UNK     1      30.063  27.625  35.906  1.00  0.00           C  
HETATM   10  C   UNK     1      23.837  24.877  30.395  1.00  0.00           C  
HETATM   11  C   UNK     1      30.396  29.090  36.402  1.00  0.00           C  
HETATM   12  C   UNK     1      23.066  24.133  29.310  1.00  0.00           C  
HETATM   13  H   UNK     1      25.582  24.797  33.579  1.00  0.00           H  
HETATM   14  H   UNK     1      27.442  25.195  33.479  1.00  0.00           H  
HETATM   15  H   UNK     1      25.955  27.213  32.036  1.00  0.00           H  
HETATM   16  H   UNK     1      25.205  26.960  33.751  1.00  0.00           H  
HETATM   17  H   UNK     1      27.880  28.187  32.932  1.00  0.00           H  
HETATM   18  H   UNK     1      26.868  28.395  34.484  1.00  0.00           H  
HETATM   19  H   UNK     1      25.712  23.939  31.494  1.00  0.00           H  
HETATM   20  H   UNK     1      27.543  24.379  31.433  1.00  0.00           H  
HETATM   21  H   UNK     1      27.730  25.680  34.528  1.00  0.00           H  
HETATM   22  H   UNK     1      29.208  26.717  33.894  1.00  0.00           H  
HETATM   23  H   UNK     1      26.991  26.546  30.284  1.00  0.00           H  
HETATM   24  H   UNK     1      27.917  27.948  36.313  1.00  0.00           H  
HETATM   25  H   UNK     1      28.505  26.238  36.664  1.00  0.00           H  
HETATM   26  H   UNK     1      24.653  26.507  29.000  1.00  0.00           H  
HETATM   27  H   UNK     1      30.866  26.970  35.533  1.00  0.00           H  
HETATM   28  H   UNK     1      23.093  25.466  31.027  1.00  0.00           H  
HETATM   29  H   UNK     1      24.397  24.095  31.007  1.00  0.00           H  
HETATM   30  H   UNK     1      29.590  29.742  36.775  1.00  0.00           H  
HETATM   31  H   UNK     1      31.434  29.458  36.374  1.00  0.00           H  
HETATM   32  H   UNK     1      23.177  23.009  29.467  1.00  0.00           H  
HETATM   33  H   UNK     1      21.963  24.416  29.366  1.00  0.00           H  
HETATM   34  H   UNK     1      23.481  24.416  28.287  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23                                            
CONECT    7    5    9   24   25                                       
CONECT    8   10    6   26                                            
CONECT    9    7   11   27                                            
CONECT   10   12    8   28   29                                       
CONECT   11    9   30   31                                            
CONECT   12   10   32   33   34                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    7                                                      
CONECT   25    7                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28   10                                                      
CONECT   29   10                                                      
CONECT   30   11                                                      
CONECT   31   11                                                      
CONECT   32   12                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-83 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      16.590  36.180  67.439  1.00  0.00           C  
HETATM    2  C   UNK     1      17.537  37.387  67.494  1.00  0.00           C  
HETATM    3  C   UNK     1      17.152  38.777  66.895  1.00  0.00           C  
HETATM    4  C   UNK     1      17.081  34.990  66.577  1.00  0.00           C  
HETATM    5  C   UNK     1      16.079  38.795  65.847  1.00  0.00           C  
HETATM    6  C   UNK     1      18.413  35.202  65.823  1.00  0.00           C  
HETATM    7  C   UNK     1      16.591  38.468  64.443  1.00  0.00           C  
HETATM    8  C   UNK     1      19.621  34.330  66.230  1.00  0.00           C  
HETATM    9  C   UNK     1      15.811  39.138  63.349  1.00  0.00           C  
HETATM   10  C   UNK     1      20.523  33.827  65.073  1.00  0.00           C  
HETATM   11  C   UNK     1      14.515  39.752  63.793  1.00  0.00           C  
HETATM   12  C   UNK     1      20.162  34.262  63.668  1.00  0.00           C  
HETATM   13  H   UNK     1      15.628  36.162  67.974  1.00  0.00           H  
HETATM   14  H   UNK     1      18.493  37.066  66.963  1.00  0.00           H  
HETATM   15  H   UNK     1      17.569  37.612  68.611  1.00  0.00           H  
HETATM   16  H   UNK     1      18.093  39.224  66.432  1.00  0.00           H  
HETATM   17  H   UNK     1      16.720  39.366  67.771  1.00  0.00           H  
HETATM   18  H   UNK     1      16.515  34.048  66.506  1.00  0.00           H  
HETATM   19  H   UNK     1      15.612  39.835  65.828  1.00  0.00           H  
HETATM   20  H   UNK     1      15.325  37.987  66.126  1.00  0.00           H  
HETATM   21  H   UNK     1      18.716  36.291  65.970  1.00  0.00           H  
HETATM   22  H   UNK     1      18.186  34.893  64.750  1.00  0.00           H  
HETATM   23  H   UNK     1      16.530  37.340  64.291  1.00  0.00           H  
HETATM   24  H   UNK     1      17.661  38.857  64.377  1.00  0.00           H  
HETATM   25  H   UNK     1      19.221  33.416  66.781  1.00  0.00           H  
HETATM   26  H   UNK     1      20.286  35.006  66.863  1.00  0.00           H  
HETATM   27  H   UNK     1      15.580  38.359  62.549  1.00  0.00           H  
HETATM   28  H   UNK     1      16.460  39.993  62.966  1.00  0.00           H  
HETATM   29  H   UNK     1      21.393  33.179  65.265  1.00  0.00           H  
HETATM   30  H   UNK     1      13.771  38.928  64.048  1.00  0.00           H  
HETATM   31  H   UNK     1      14.697  40.398  64.714  1.00  0.00           H  
HETATM   32  H   UNK     1      14.094  40.398  62.953  1.00  0.00           H  
HETATM   33  H   UNK     1      19.288  34.911  63.500  1.00  0.00           H  
HETATM   34  H   UNK     1      20.774  33.930  62.814  1.00  0.00           H  
CONECT    1    4    2   13                                            
CONECT    2    3    1   14   15                                       
CONECT    3    5    2   16   17                                       
CONECT    4    6    1   18                                            
CONECT    5    7    3   19   20                                       
CONECT    6    8    4   21   22                                       
CONECT    7    9    5   23   24                                       
CONECT    8   10    6   25   26                                       
CONECT    9   11    7   27   28                                       
CONECT   10   12    8   29                                            
CONECT   11    9   30   31   32                                       
CONECT   12   10   33   34                                            
CONECT   13    1                                                      
CONECT   14    2                                                      
CONECT   15    2                                                      
CONECT   16    3                                                      
CONECT   17    3                                                      
CONECT   18    4                                                      
CONECT   19    5                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   11                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-84 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      31.905  36.729  67.141  1.00  0.00           C  
HETATM    2  C   UNK     1      31.942  35.903  65.839  1.00  0.00           C  
HETATM    3  C   UNK     1      30.800  36.021  64.827  1.00  0.00           C  
HETATM    4  C   UNK     1      30.594  37.513  67.285  1.00  0.00           C  
HETATM    5  C   UNK     1      29.946  34.707  64.627  1.00  0.00           C  
HETATM    6  C   UNK     1      29.969  37.190  68.667  1.00  0.00           C  
HETATM    7  C   UNK     1      30.285  33.464  65.481  1.00  0.00           C  
HETATM    8  C   UNK     1      30.964  36.325  69.489  1.00  0.00           C  
HETATM    9  C   UNK     1      31.150  32.375  64.924  1.00  0.00           C  
HETATM   10  C   UNK     1      31.407  36.883  70.850  1.00  0.00           C  
HETATM   11  C   UNK     1      31.694  32.762  63.562  1.00  0.00           C  
HETATM   12  C   UNK     1      32.915  36.930  71.171  1.00  0.00           C  
HETATM   13  H   UNK     1      32.012  36.022  68.028  1.00  0.00           H  
HETATM   14  H   UNK     1      32.763  37.479  67.107  1.00  0.00           H  
HETATM   15  H   UNK     1      31.999  34.807  66.146  1.00  0.00           H  
HETATM   16  H   UNK     1      32.835  36.337  65.278  1.00  0.00           H  
HETATM   17  H   UNK     1      30.588  36.952  64.278  1.00  0.00           H  
HETATM   18  H   UNK     1      30.805  38.631  67.211  1.00  0.00           H  
HETATM   19  H   UNK     1      29.871  37.216  66.455  1.00  0.00           H  
HETATM   20  H   UNK     1      29.125  34.677  63.893  1.00  0.00           H  
HETATM   21  H   UNK     1      29.758  38.162  69.226  1.00  0.00           H  
HETATM   22  H   UNK     1      28.994  36.618  68.523  1.00  0.00           H  
HETATM   23  H   UNK     1      30.804  33.845  66.422  1.00  0.00           H  
HETATM   24  H   UNK     1      29.274  32.953  65.604  1.00  0.00           H  
HETATM   25  H   UNK     1      30.471  35.314  69.674  1.00  0.00           H  
HETATM   26  H   UNK     1      31.915  36.285  68.860  1.00  0.00           H  
HETATM   27  H   UNK     1      30.532  31.422  64.823  1.00  0.00           H  
HETATM   28  H   UNK     1      32.027  32.206  65.633  1.00  0.00           H  
HETATM   29  H   UNK     1      30.664  37.241  71.581  1.00  0.00           H  
HETATM   30  H   UNK     1      31.932  31.820  62.966  1.00  0.00           H  
HETATM   31  H   UNK     1      30.915  33.378  63.004  1.00  0.00           H  
HETATM   32  H   UNK     1      32.644  33.378  63.694  1.00  0.00           H  
HETATM   33  H   UNK     1      33.647  36.568  70.431  1.00  0.00           H  
HETATM   34  H   UNK     1      33.261  37.325  72.139  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17                                            
CONECT    4    1    6   18   19                                       
CONECT    5    3    7   20                                            
CONECT    6    4    8   21   22                                       
CONECT    7    5    9   23   24                                       
CONECT    8    6   10   25   26                                       
CONECT    9   11    7   27   28                                       
CONECT   10    8   12   29                                            
CONECT   11    9   30   31   32                                       
CONECT   12   10   33   34                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    4                                                      
CONECT   19    4                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   11                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-85 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      32.938  36.636  26.208  1.00  0.00           C  
HETATM    2  C   UNK     1      34.213  36.107  26.947  1.00  0.00           C  
HETATM    3  C   UNK     1      34.282  34.624  27.313  1.00  0.00           C  
HETATM    4  C   UNK     1      31.717  35.680  26.280  1.00  0.00           C  
HETATM    5  C   UNK     1      34.638  34.410  28.788  1.00  0.00           C  
HETATM    6  C   UNK     1      30.573  36.320  27.143  1.00  0.00           C  
HETATM    7  C   UNK     1      34.793  35.734  29.543  1.00  0.00           C  
HETATM    8  C   UNK     1      30.937  37.639  27.900  1.00  0.00           C  
HETATM    9  C   UNK     1      34.062  35.775  30.875  1.00  0.00           C  
HETATM   10  C   UNK     1      30.340  37.739  29.302  1.00  0.00           C  
HETATM   11  C   UNK     1      33.369  34.419  31.283  1.00  0.00           C  
HETATM   12  C   UNK     1      29.236  36.591  29.517  1.00  0.00           C  
HETATM   13  H   UNK     1      33.202  36.796  25.110  1.00  0.00           H  
HETATM   14  H   UNK     1      32.631  37.600  26.734  1.00  0.00           H  
HETATM   15  H   UNK     1      35.107  36.330  26.276  1.00  0.00           H  
HETATM   16  H   UNK     1      34.193  36.642  27.953  1.00  0.00           H  
HETATM   17  H   UNK     1      33.267  34.147  27.107  1.00  0.00           H  
HETATM   18  H   UNK     1      35.101  34.144  26.682  1.00  0.00           H  
HETATM   19  H   UNK     1      31.328  35.486  25.226  1.00  0.00           H  
HETATM   20  H   UNK     1      32.041  34.701  26.764  1.00  0.00           H  
HETATM   21  H   UNK     1      33.810  33.801  29.281  1.00  0.00           H  
HETATM   22  H   UNK     1      35.637  33.863  28.832  1.00  0.00           H  
HETATM   23  H   UNK     1      29.699  36.548  26.448  1.00  0.00           H  
HETATM   24  H   UNK     1      30.339  35.556  27.955  1.00  0.00           H  
HETATM   25  H   UNK     1      35.903  35.908  29.738  1.00  0.00           H  
HETATM   26  H   UNK     1      34.330  36.544  28.888  1.00  0.00           H  
HETATM   27  H   UNK     1      32.072  37.699  27.989  1.00  0.00           H  
HETATM   28  H   UNK     1      30.497  38.498  27.294  1.00  0.00           H  
HETATM   29  H   UNK     1      34.815  36.048  31.686  1.00  0.00           H  
HETATM   30  H   UNK     1      33.228  36.543  30.763  1.00  0.00           H  
HETATM   31  H   UNK     1      31.170  37.614  30.074  1.00  0.00           H  
HETATM   32  H   UNK     1      29.846  38.759  29.425  1.00  0.00           H  
HETATM   33  H   UNK     1      32.237  34.544  31.246  1.00  0.00           H  
HETATM   34  H   UNK     1      33.685  33.597  30.558  1.00  0.00           H  
HETATM   35  H   UNK     1      33.685  34.135  32.341  1.00  0.00           H  
HETATM   36  H   UNK     1      28.194  37.045  29.432  1.00  0.00           H  
HETATM   37  H   UNK     1      29.366  35.785  28.721  1.00  0.00           H  
HETATM   38  H   UNK     1      29.366  36.129  30.551  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9    7   11   29   30                                       
CONECT   10    8   12   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-86 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       0.139  35.157  55.687  1.00  0.00           C  
HETATM    2  C   UNK     1       0.755  33.788  55.484  1.00  0.00           C  
HETATM    3  C   UNK     1      -0.125  32.569  55.287  1.00  0.00           C  
HETATM    4  C   UNK     1       0.800  36.242  54.847  1.00  0.00           C  
HETATM    5  C   UNK     1      -1.603  32.864  55.044  1.00  0.00           C  
HETATM    6  C   UNK     1       1.925  35.827  53.933  1.00  0.00           C  
HETATM    7  C   UNK     1      -2.110  32.186  53.764  1.00  0.00           C  
HETATM    8  C   UNK     1       1.986  36.481  52.542  1.00  0.00           C  
HETATM    9  C   UNK     1      -1.026  31.445  52.993  1.00  0.00           C  
HETATM   10  C   UNK     1       3.172  37.440  52.329  1.00  0.00           C  
HETATM   11  C   UNK     1      -1.557  30.111  52.472  1.00  0.00           C  
HETATM   12  C   UNK     1       4.219  37.463  53.561  1.00  0.00           C  
HETATM   13  H   UNK     1       0.239  35.439  56.787  1.00  0.00           H  
HETATM   14  H   UNK     1      -0.951  35.091  55.359  1.00  0.00           H  
HETATM   15  H   UNK     1       1.851  33.677  55.479  1.00  0.00           H  
HETATM   16  H   UNK     1       0.275  31.543  55.318  1.00  0.00           H  
HETATM   17  H   UNK     1       1.214  37.025  55.565  1.00  0.00           H  
HETATM   18  H   UNK     1      -0.022  36.609  54.147  1.00  0.00           H  
HETATM   19  H   UNK     1      -1.744  33.991  54.947  1.00  0.00           H  
HETATM   20  H   UNK     1      -2.198  32.453  55.924  1.00  0.00           H  
HETATM   21  H   UNK     1       1.842  34.701  53.778  1.00  0.00           H  
HETATM   22  H   UNK     1       2.874  36.176  54.461  1.00  0.00           H  
HETATM   23  H   UNK     1      -2.551  32.988  53.083  1.00  0.00           H  
HETATM   24  H   UNK     1      -2.882  31.411  54.081  1.00  0.00           H  
HETATM   25  H   UNK     1       1.022  37.069  52.385  1.00  0.00           H  
HETATM   26  H   UNK     1       2.122  35.631  51.795  1.00  0.00           H  
HETATM   27  H   UNK     1      -0.140  31.252  53.684  1.00  0.00           H  
HETATM   28  H   UNK     1      -0.702  32.085  52.106  1.00  0.00           H  
HETATM   29  H   UNK     1       3.731  37.118  51.388  1.00  0.00           H  
HETATM   30  H   UNK     1       2.740  38.491  52.239  1.00  0.00           H  
HETATM   31  H   UNK     1      -2.697  30.127  52.478  1.00  0.00           H  
HETATM   32  H   UNK     1      -1.185  29.944  51.407  1.00  0.00           H  
HETATM   33  H   UNK     1      -1.186  29.267  53.141  1.00  0.00           H  
HETATM   34  H   UNK     1       4.475  36.394  53.863  1.00  0.00           H  
HETATM   35  H   UNK     1       5.169  38.005  53.243  1.00  0.00           H  
HETATM   36  H   UNK     1       3.750  38.005  54.448  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    3    1   15                                            
CONECT    3    5    2   16                                            
CONECT    4    6    1   17   18                                       
CONECT    5    7    3   19   20                                       
CONECT    6    8    4   21   22                                       
CONECT    7    9    5   23   24                                       
CONECT    8   10    6   25   26                                       
CONECT    9   11    7   27   28                                       
CONECT   10    8   12   29   30                                       
CONECT   11    9   31   32   33                                       
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    3                                                      
CONECT   17    4                                                      
CONECT   18    4                                                      
CONECT   19    5                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-87 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      34.397  31.565  45.573  1.00  0.00           C  
HETATM    2  C   UNK     1      33.787  30.876  46.766  1.00  0.00           C  
HETATM    3  C   UNK     1      33.744  31.840  47.989  1.00  0.00           C  
HETATM    4  C   UNK     1      33.384  31.712  44.420  1.00  0.00           C  
HETATM    5  C   UNK     1      34.786  31.543  49.085  1.00  0.00           C  
HETATM    6  C   UNK     1      33.429  33.039  43.618  1.00  0.00           C  
HETATM    7  C   UNK     1      35.794  30.458  48.655  1.00  0.00           C  
HETATM    8  C   UNK     1      34.580  33.976  43.991  1.00  0.00           C  
HETATM    9  C   UNK     1      36.977  30.443  49.668  1.00  0.00           C  
HETATM   10  C   UNK     1      35.157  34.538  42.698  1.00  0.00           C  
HETATM   11  C   UNK     1      36.750  31.372  50.848  1.00  0.00           C  
HETATM   12  C   UNK     1      34.450  33.887  41.508  1.00  0.00           C  
HETATM   13  H   UNK     1      35.286  30.952  45.207  1.00  0.00           H  
HETATM   14  H   UNK     1      34.724  32.609  45.894  1.00  0.00           H  
HETATM   15  H   UNK     1      32.726  30.549  46.509  1.00  0.00           H  
HETATM   16  H   UNK     1      34.424  29.969  47.034  1.00  0.00           H  
HETATM   17  H   UNK     1      33.921  32.901  47.611  1.00  0.00           H  
HETATM   18  H   UNK     1      32.721  31.699  48.472  1.00  0.00           H  
HETATM   19  H   UNK     1      32.339  31.611  44.864  1.00  0.00           H  
HETATM   20  H   UNK     1      33.664  30.900  43.670  1.00  0.00           H  
HETATM   21  H   UNK     1      35.356  32.502  49.319  1.00  0.00           H  
HETATM   22  H   UNK     1      34.228  31.157  50.001  1.00  0.00           H  
HETATM   23  H   UNK     1      32.449  33.593  43.796  1.00  0.00           H  
HETATM   24  H   UNK     1      33.591  32.749  42.528  1.00  0.00           H  
HETATM   25  H   UNK     1      35.282  29.440  48.649  1.00  0.00           H  
HETATM   26  H   UNK     1      36.183  30.684  47.608  1.00  0.00           H  
HETATM   27  H   UNK     1      35.385  33.397  44.555  1.00  0.00           H  
HETATM   28  H   UNK     1      34.208  34.819  44.661  1.00  0.00           H  
HETATM   29  H   UNK     1      37.109  29.381  50.060  1.00  0.00           H  
HETATM   30  H   UNK     1      37.907  30.807  49.118  1.00  0.00           H  
HETATM   31  H   UNK     1      36.273  34.313  42.648  1.00  0.00           H  
HETATM   32  H   UNK     1      35.000  35.667  42.667  1.00  0.00           H  
HETATM   33  H   UNK     1      35.631  31.505  51.018  1.00  0.00           H  
HETATM   34  H   UNK     1      37.225  30.922  51.782  1.00  0.00           H  
HETATM   35  H   UNK     1      37.225  32.385  50.631  1.00  0.00           H  
HETATM   36  H   UNK     1      34.507  32.752  41.605  1.00  0.00           H  
HETATM   37  H   UNK     1      33.357  34.211  41.491  1.00  0.00           H  
HETATM   38  H   UNK     1      34.957  34.211  40.540  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9    7   11   29   30                                       
CONECT   10   12    8   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-88 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      29.668  36.052  35.566  1.00  0.00           C  
HETATM    2  C   UNK     1      29.925  34.545  35.845  1.00  0.00           C  
HETATM    3  C   UNK     1      29.137  34.168  37.050  1.00  0.00           C  
HETATM    4  C   UNK     1      28.562  36.541  36.515  1.00  0.00           C  
HETATM    5  C   UNK     1      30.143  33.992  38.219  1.00  0.00           C  
HETATM    6  C   UNK     1      28.804  37.901  37.190  1.00  0.00           C  
HETATM    7  C   UNK     1      31.478  33.240  37.832  1.00  0.00           C  
HETATM    8  C   UNK     1      30.205  38.469  37.036  1.00  0.00           C  
HETATM    9  C   UNK     1      32.792  34.121  37.945  1.00  0.00           C  
HETATM   10  C   UNK     1      30.654  39.266  38.305  1.00  0.00           C  
HETATM   11  C   UNK     1      32.498  35.617  38.301  1.00  0.00           C  
HETATM   12  C   UNK     1      29.501  39.213  39.293  1.00  0.00           C  
HETATM   13  H   UNK     1      30.623  36.646  35.751  1.00  0.00           H  
HETATM   14  H   UNK     1      29.347  36.200  34.482  1.00  0.00           H  
HETATM   15  H   UNK     1      29.590  33.922  34.951  1.00  0.00           H  
HETATM   16  H   UNK     1      31.035  34.355  36.019  1.00  0.00           H  
HETATM   17  H   UNK     1      28.387  34.989  37.300  1.00  0.00           H  
HETATM   18  H   UNK     1      28.556  33.204  36.867  1.00  0.00           H  
HETATM   19  H   UNK     1      27.650  35.952  36.700  1.00  0.00           H  
HETATM   20  H   UNK     1      30.418  35.027  38.610  1.00  0.00           H  
HETATM   21  H   UNK     1      29.622  33.343  38.999  1.00  0.00           H  
HETATM   22  H   UNK     1      28.014  38.428  37.748  1.00  0.00           H  
HETATM   23  H   UNK     1      31.383  32.880  36.755  1.00  0.00           H  
HETATM   24  H   UNK     1      31.597  32.389  38.581  1.00  0.00           H  
HETATM   25  H   UNK     1      30.934  37.610  36.863  1.00  0.00           H  
HETATM   26  H   UNK     1      30.199  39.188  36.152  1.00  0.00           H  
HETATM   27  H   UNK     1      33.458  33.678  38.757  1.00  0.00           H  
HETATM   28  H   UNK     1      33.299  34.108  36.924  1.00  0.00           H  
HETATM   29  H   UNK     1      31.583  38.785  38.760  1.00  0.00           H  
HETATM   30  H   UNK     1      30.913  40.343  38.038  1.00  0.00           H  
HETATM   31  H   UNK     1      31.371  35.784  38.341  1.00  0.00           H  
HETATM   32  H   UNK     1      32.955  35.862  39.317  1.00  0.00           H  
HETATM   33  H   UNK     1      32.954  36.294  37.506  1.00  0.00           H  
HETATM   34  H   UNK     1      29.240  38.125  39.516  1.00  0.00           H  
HETATM   35  H   UNK     1      29.804  39.737  40.259  1.00  0.00           H  
HETATM   36  H   UNK     1      28.593  39.736  38.845  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    1    6   19                                            
CONECT    5    3    7   20   21                                       
CONECT    6    4    8   22                                            
CONECT    7    9    5   23   24                                       
CONECT    8    6   10   25   26                                       
CONECT    9    7   11   27   28                                       
CONECT   10    8   12   29   30                                       
CONECT   11    9   31   32   33                                       
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    5                                                      
CONECT   21    5                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-89 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      31.812  28.088  64.826  1.00  0.00           C  
HETATM    2  C   UNK     1      32.905  27.068  65.145  1.00  0.00           C  
HETATM    3  C   UNK     1      33.435  26.130  64.025  1.00  0.00           C  
HETATM    4  C   UNK     1      30.429  27.677  65.323  1.00  0.00           C  
HETATM    5  C   UNK     1      32.664  26.160  62.714  1.00  0.00           C  
HETATM    6  C   UNK     1      30.365  26.474  66.223  1.00  0.00           C  
HETATM    7  C   UNK     1      32.044  24.847  62.228  1.00  0.00           C  
HETATM    8  C   UNK     1      29.821  26.834  67.648  1.00  0.00           C  
HETATM    9  C   UNK     1      30.637  24.680  61.673  1.00  0.00           C  
HETATM   10  C   UNK     1      28.536  26.046  68.141  1.00  0.00           C  
HETATM   11  C   UNK     1      29.747  25.924  61.651  1.00  0.00           C  
HETATM   12  C   UNK     1      28.683  25.411  69.519  1.00  0.00           C  
HETATM   13  H   UNK     1      32.090  29.080  65.314  1.00  0.00           H  
HETATM   14  H   UNK     1      31.749  28.167  63.690  1.00  0.00           H  
HETATM   15  H   UNK     1      33.315  26.998  66.165  1.00  0.00           H  
HETATM   16  H   UNK     1      34.315  25.484  64.171  1.00  0.00           H  
HETATM   17  H   UNK     1      29.991  28.560  65.895  1.00  0.00           H  
HETATM   18  H   UNK     1      29.850  27.381  64.387  1.00  0.00           H  
HETATM   19  H   UNK     1      33.381  26.519  61.904  1.00  0.00           H  
HETATM   20  H   UNK     1      31.774  26.843  62.916  1.00  0.00           H  
HETATM   21  H   UNK     1      29.676  25.699  65.751  1.00  0.00           H  
HETATM   22  H   UNK     1      31.424  26.068  66.342  1.00  0.00           H  
HETATM   23  H   UNK     1      32.672  23.944  62.285  1.00  0.00           H  
HETATM   24  H   UNK     1      30.657  26.633  68.397  1.00  0.00           H  
HETATM   25  H   UNK     1      29.495  27.924  67.577  1.00  0.00           H  
HETATM   26  H   UNK     1      30.275  23.707  61.305  1.00  0.00           H  
HETATM   27  H   UNK     1      27.661  26.775  68.176  1.00  0.00           H  
HETATM   28  H   UNK     1      28.371  25.193  67.403  1.00  0.00           H  
HETATM   29  H   UNK     1      28.651  25.608  61.657  1.00  0.00           H  
HETATM   30  H   UNK     1      29.963  26.562  62.570  1.00  0.00           H  
HETATM   31  H   UNK     1      29.963  26.528  60.708  1.00  0.00           H  
HETATM   32  H   UNK     1      27.650  25.208  69.957  1.00  0.00           H  
HETATM   33  H   UNK     1      29.255  24.429  69.425  1.00  0.00           H  
HETATM   34  H   UNK     1      29.254  26.119  70.205  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15                                            
CONECT    3    5    2   16                                            
CONECT    4    1    6   17   18                                       
CONECT    5    7    3   19   20                                       
CONECT    6    4    8   21   22                                       
CONECT    7    9    5   23                                            
CONECT    8    6   10   24   25                                       
CONECT    9   11    7   26                                            
CONECT   10    8   12   27   28                                       
CONECT   11    9   29   30   31                                       
CONECT   12   10   32   33   34                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    3                                                      
CONECT   17    4                                                      
CONECT   18    4                                                      
CONECT   19    5                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    8                                                      
CONECT   25    8                                                      
CONECT   26    9                                                      
CONECT   27   10                                                      
CONECT   28   10                                                      
CONECT   29   11                                                      
CONECT   30   11                                                      
CONECT   31   11                                                      
CONECT   32   12                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-90 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      41.334  31.484  24.073  1.00  0.00           C  
HETATM    2  C   UNK     1      39.847  31.195  24.508  1.00  0.00           C  
HETATM    3  C   UNK     1      39.149  32.424  25.136  1.00  0.00           C  
HETATM    4  C   UNK     1      42.355  30.378  24.386  1.00  0.00           C  
HETATM    5  C   UNK     1      40.100  33.700  25.281  1.00  0.00           C  
HETATM    6  C   UNK     1      43.434  30.875  25.385  1.00  0.00           C  
HETATM    7  C   UNK     1      39.779  34.691  26.409  1.00  0.00           C  
HETATM    8  C   UNK     1      43.587  29.963  26.653  1.00  0.00           C  
HETATM    9  C   UNK     1      40.912  34.967  27.382  1.00  0.00           C  
HETATM   10  C   UNK     1      42.616  28.761  26.654  1.00  0.00           C  
HETATM   11  C   UNK     1      42.152  34.127  27.236  1.00  0.00           C  
HETATM   12  C   UNK     1      41.379  28.638  27.633  1.00  0.00           C  
HETATM   13  H   UNK     1      41.675  32.433  24.604  1.00  0.00           H  
HETATM   14  H   UNK     1      41.312  31.567  22.936  1.00  0.00           H  
HETATM   15  H   UNK     1      39.256  30.874  23.587  1.00  0.00           H  
HETATM   16  H   UNK     1      39.877  30.379  25.302  1.00  0.00           H  
HETATM   17  H   UNK     1      38.263  32.710  24.478  1.00  0.00           H  
HETATM   18  H   UNK     1      38.832  32.125  26.189  1.00  0.00           H  
HETATM   19  H   UNK     1      41.810  29.487  24.842  1.00  0.00           H  
HETATM   20  H   UNK     1      42.873  30.080  23.415  1.00  0.00           H  
HETATM   21  H   UNK     1      41.161  33.319  25.451  1.00  0.00           H  
HETATM   22  H   UNK     1      39.946  34.291  24.318  1.00  0.00           H  
HETATM   23  H   UNK     1      44.437  30.911  24.844  1.00  0.00           H  
HETATM   24  H   UNK     1      43.102  31.902  25.752  1.00  0.00           H  
HETATM   25  H   UNK     1      39.478  35.681  25.931  1.00  0.00           H  
HETATM   26  H   UNK     1      38.950  34.206  27.024  1.00  0.00           H  
HETATM   27  H   UNK     1      44.656  29.566  26.688  1.00  0.00           H  
HETATM   28  H   UNK     1      43.340  30.602  27.564  1.00  0.00           H  
HETATM   29  H   UNK     1      40.830  35.744  28.158  1.00  0.00           H  
HETATM   30  H   UNK     1      42.794  27.946  25.934  1.00  0.00           H  
HETATM   31  H   UNK     1      42.206  33.356  26.451  1.00  0.00           H  
HETATM   32  H   UNK     1      43.006  34.283  27.915  1.00  0.00           H  
HETATM   33  H   UNK     1      41.174  29.435  28.364  1.00  0.00           H  
HETATM   34  H   UNK     1      40.723  27.754  27.583  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9    7   11   29                                            
CONECT   10    8   12   30                                            
CONECT   11    9   31   32                                            
CONECT   12   10   33   34                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-91 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      30.581   2.551  30.735  1.00  0.00           C  
HETATM    2  C   UNK     1      30.539   2.398  29.201  1.00  0.00           C  
HETATM    3  C   UNK     1      30.698   3.654  28.396  1.00  0.00           C  
HETATM    4  C   UNK     1      31.178   3.905  31.100  1.00  0.00           C  
HETATM    5  C   UNK     1      31.198   3.327  26.992  1.00  0.00           C  
HETATM    6  C   UNK     1      32.392   3.969  32.080  1.00  0.00           C  
HETATM    7  C   UNK     1      30.220   3.536  25.824  1.00  0.00           C  
HETATM    8  C   UNK     1      33.712   4.196  31.267  1.00  0.00           C  
HETATM    9  C   UNK     1      30.742   4.583  24.881  1.00  0.00           C  
HETATM   10  C   UNK     1      34.752   3.078  31.336  1.00  0.00           C  
HETATM   11  C   UNK     1      32.116   5.195  25.230  1.00  0.00           C  
HETATM   12  C   UNK     1      34.227   1.742  31.993  1.00  0.00           C  
HETATM   13  H   UNK     1      29.523   2.478  31.152  1.00  0.00           H  
HETATM   14  H   UNK     1      31.226   1.722  31.179  1.00  0.00           H  
HETATM   15  H   UNK     1      29.534   1.936  28.927  1.00  0.00           H  
HETATM   16  H   UNK     1      31.444   1.756  28.938  1.00  0.00           H  
HETATM   17  H   UNK     1      31.449   4.339  28.912  1.00  0.00           H  
HETATM   18  H   UNK     1      29.685   4.172  28.316  1.00  0.00           H  
HETATM   19  H   UNK     1      31.511   4.394  30.126  1.00  0.00           H  
HETATM   20  H   UNK     1      30.341   4.420  31.677  1.00  0.00           H  
HETATM   21  H   UNK     1      31.507   2.230  26.987  1.00  0.00           H  
HETATM   22  H   UNK     1      32.040   4.072  26.803  1.00  0.00           H  
HETATM   23  H   UNK     1      32.244   4.831  32.811  1.00  0.00           H  
HETATM   24  H   UNK     1      32.465   2.988  32.656  1.00  0.00           H  
HETATM   25  H   UNK     1      29.211   3.871  26.235  1.00  0.00           H  
HETATM   26  H   UNK     1      30.107   2.553  25.258  1.00  0.00           H  
HETATM   27  H   UNK     1      34.200   5.149  31.658  1.00  0.00           H  
HETATM   28  H   UNK     1      33.390   4.244  30.175  1.00  0.00           H  
HETATM   29  H   UNK     1      30.176   4.897  23.990  1.00  0.00           H  
HETATM   30  H   UNK     1      35.094   2.843  30.274  1.00  0.00           H  
HETATM   31  H   UNK     1      35.597   3.458  32.000  1.00  0.00           H  
HETATM   32  H   UNK     1      32.656   4.859  26.130  1.00  0.00           H  
HETATM   33  H   UNK     1      32.556   5.968  24.581  1.00  0.00           H  
HETATM   34  H   UNK     1      33.087   1.740  31.994  1.00  0.00           H  
HETATM   35  H   UNK     1      34.607   0.849  31.395  1.00  0.00           H  
HETATM   36  H   UNK     1      34.607   1.671  33.066  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9   11    7   29                                            
CONECT   10    8   12   30   31                                       
CONECT   11    9   32   33                                            
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-92 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      41.913  33.226  38.232  1.00  0.00           C  
HETATM    2  C   UNK     1      43.338  33.867  38.539  1.00  0.00           C  
HETATM    3  C   UNK     1      43.718  33.858  40.027  1.00  0.00           C  
HETATM    4  C   UNK     1      41.120  33.148  39.461  1.00  0.00           C  
HETATM    5  C   UNK     1      43.913  35.245  40.576  1.00  0.00           C  
HETATM    6  C   UNK     1      39.715  33.752  39.268  1.00  0.00           C  
HETATM    7  C   UNK     1      43.032  35.685  41.774  1.00  0.00           C  
HETATM    8  C   UNK     1      38.713  32.636  39.568  1.00  0.00           C  
HETATM    9  C   UNK     1      42.344  34.575  42.605  1.00  0.00           C  
HETATM   10  C   UNK     1      37.398  32.467  38.748  1.00  0.00           C  
HETATM   11  C   UNK     1      42.807  34.466  44.083  1.00  0.00           C  
HETATM   12  C   UNK     1      36.785  33.445  37.720  1.00  0.00           C  
HETATM   13  H   UNK     1      41.365  33.874  37.470  1.00  0.00           H  
HETATM   14  H   UNK     1      42.059  32.175  37.815  1.00  0.00           H  
HETATM   15  H   UNK     1      44.127  33.279  37.964  1.00  0.00           H  
HETATM   16  H   UNK     1      43.284  34.960  38.219  1.00  0.00           H  
HETATM   17  H   UNK     1      42.887  33.344  40.614  1.00  0.00           H  
HETATM   18  H   UNK     1      44.708  33.301  40.129  1.00  0.00           H  
HETATM   19  H   UNK     1      41.014  32.054  39.765  1.00  0.00           H  
HETATM   20  H   UNK     1      41.657  33.744  40.271  1.00  0.00           H  
HETATM   21  H   UNK     1      45.000  35.329  40.907  1.00  0.00           H  
HETATM   22  H   UNK     1      43.599  35.935  39.724  1.00  0.00           H  
HETATM   23  H   UNK     1      39.560  34.623  39.987  1.00  0.00           H  
HETATM   24  H   UNK     1      39.582  34.151  38.209  1.00  0.00           H  
HETATM   25  H   UNK     1      43.696  36.281  42.484  1.00  0.00           H  
HETATM   26  H   UNK     1      42.173  36.267  41.302  1.00  0.00           H  
HETATM   27  H   UNK     1      38.927  31.931  40.386  1.00  0.00           H  
HETATM   28  H   UNK     1      41.579  33.908  42.178  1.00  0.00           H  
HETATM   29  H   UNK     1      36.837  31.535  38.922  1.00  0.00           H  
HETATM   30  H   UNK     1      43.576  35.152  44.472  1.00  0.00           H  
HETATM   31  H   UNK     1      42.366  33.702  44.743  1.00  0.00           H  
HETATM   32  H   UNK     1      35.648  33.391  37.777  1.00  0.00           H  
HETATM   33  H   UNK     1      37.127  34.506  37.955  1.00  0.00           H  
HETATM   34  H   UNK     1      37.127  33.158  36.672  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8   10    6   27                                            
CONECT    9    7   11   28                                            
CONECT   10   12    8   29                                            
CONECT   11    9   30   31                                            
CONECT   12   10   32   33   34                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   11                                                      
CONECT   31   11                                                      
CONECT   32   12                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-93 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      24.031   0.815  25.320  1.00  0.00           C  
HETATM    2  C   UNK     1      25.211   0.015  25.821  1.00  0.00           C  
HETATM    3  C   UNK     1      25.469  -1.333  25.072  1.00  0.00           C  
HETATM    4  C   UNK     1      22.760   1.064  26.163  1.00  0.00           C  
HETATM    5  C   UNK     1      26.749  -1.324  24.262  1.00  0.00           C  
HETATM    6  C   UNK     1      22.695   0.406  27.570  1.00  0.00           C  
HETATM    7  C   UNK     1      27.477   0.076  24.113  1.00  0.00           C  
HETATM    8  C   UNK     1      22.690   1.366  28.797  1.00  0.00           C  
HETATM    9  C   UNK     1      29.068  -0.046  24.239  1.00  0.00           C  
HETATM   10  C   UNK     1      23.755   1.056  29.878  1.00  0.00           C  
HETATM   11  C   UNK     1      29.622  -0.646  25.590  1.00  0.00           C  
HETATM   12  C   UNK     1      23.333   1.061  31.311  1.00  0.00           C  
HETATM   13  H   UNK     1      24.080   1.242  24.306  1.00  0.00           H  
HETATM   14  H   UNK     1      25.034  -0.222  26.922  1.00  0.00           H  
HETATM   15  H   UNK     1      26.132   0.661  25.636  1.00  0.00           H  
HETATM   16  H   UNK     1      24.595  -1.529  24.367  1.00  0.00           H  
HETATM   17  H   UNK     1      25.571  -2.148  25.862  1.00  0.00           H  
HETATM   18  H   UNK     1      21.933   1.684  25.782  1.00  0.00           H  
HETATM   19  H   UNK     1      26.500  -1.699  23.215  1.00  0.00           H  
HETATM   20  H   UNK     1      27.477  -1.985  24.839  1.00  0.00           H  
HETATM   21  H   UNK     1      21.741  -0.217  27.616  1.00  0.00           H  
HETATM   22  H   UNK     1      23.661  -0.192  27.664  1.00  0.00           H  
HETATM   23  H   UNK     1      27.098   0.775  24.930  1.00  0.00           H  
HETATM   24  H   UNK     1      27.242   0.480  23.074  1.00  0.00           H  
HETATM   25  H   UNK     1      22.870   2.426  28.417  1.00  0.00           H  
HETATM   26  H   UNK     1      21.676   1.232  29.302  1.00  0.00           H  
HETATM   27  H   UNK     1      29.740   0.272  23.426  1.00  0.00           H  
HETATM   28  H   UNK     1      24.798   0.837  29.597  1.00  0.00           H  
HETATM   29  H   UNK     1      28.923  -0.955  26.383  1.00  0.00           H  
HETATM   30  H   UNK     1      30.708  -0.757  25.739  1.00  0.00           H  
HETATM   31  H   UNK     1      22.286   1.282  31.576  1.00  0.00           H  
HETATM   32  H   UNK     1      24.067   0.845  32.102  1.00  0.00           H  
CONECT    1    2    4   13                                            
CONECT    2    3    1   14   15                                       
CONECT    3    5    2   16   17                                       
CONECT    4    1    6   18                                            
CONECT    5    7    3   19   20                                       
CONECT    6    4    8   21   22                                       
CONECT    7    9    5   23   24                                       
CONECT    8    6   10   25   26                                       
CONECT    9    7   11   27                                            
CONECT   10    8   12   28                                            
CONECT   11    9   29   30                                            
CONECT   12   10   31   32                                            
CONECT   13    1                                                      
CONECT   14    2                                                      
CONECT   15    2                                                      
CONECT   16    3                                                      
CONECT   17    3                                                      
CONECT   18    4                                                      
CONECT   19    5                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28   10                                                      
CONECT   29   11                                                      
CONECT   30   11                                                      
CONECT   31   12                                                      
CONECT   32   12                                                      
MASTER        0    0    0    0    0    0    0    0   32    0   32    0
END
COMPND    Dodecane-94 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      13.048  31.842  64.506  1.00  0.00           C  
HETATM    2  C   UNK     1      14.508  31.920  64.762  1.00  0.00           C  
HETATM    3  C   UNK     1      15.023  30.955  65.843  1.00  0.00           C  
HETATM    4  C   UNK     1      12.736  31.478  63.039  1.00  0.00           C  
HETATM    5  C   UNK     1      13.862  30.499  66.770  1.00  0.00           C  
HETATM    6  C   UNK     1      11.556  30.490  62.841  1.00  0.00           C  
HETATM    7  C   UNK     1      14.137  30.422  68.283  1.00  0.00           C  
HETATM    8  C   UNK     1      10.803  30.133  64.126  1.00  0.00           C  
HETATM    9  C   UNK     1      14.285  28.983  68.759  1.00  0.00           C  
HETATM   10  C   UNK     1      10.643  28.654  64.397  1.00  0.00           C  
HETATM   11  C   UNK     1      13.549  28.128  67.744  1.00  0.00           C  
HETATM   12  C   UNK     1       9.226  28.217  64.686  1.00  0.00           C  
HETATM   13  H   UNK     1      12.579  32.855  64.741  1.00  0.00           H  
HETATM   14  H   UNK     1      12.617  31.023  65.171  1.00  0.00           H  
HETATM   15  H   UNK     1      15.052  31.685  63.788  1.00  0.00           H  
HETATM   16  H   UNK     1      14.712  32.973  65.147  1.00  0.00           H  
HETATM   17  H   UNK     1      15.482  30.041  65.341  1.00  0.00           H  
HETATM   18  H   UNK     1      15.805  31.495  66.473  1.00  0.00           H  
HETATM   19  H   UNK     1      13.670  31.007  62.587  1.00  0.00           H  
HETATM   20  H   UNK     1      12.423  32.449  62.532  1.00  0.00           H  
HETATM   21  H   UNK     1      13.000  31.229  66.618  1.00  0.00           H  
HETATM   22  H   UNK     1      13.656  29.422  66.461  1.00  0.00           H  
HETATM   23  H   UNK     1      10.816  30.961  62.113  1.00  0.00           H  
HETATM   24  H   UNK     1      12.008  29.519  62.450  1.00  0.00           H  
HETATM   25  H   UNK     1      15.100  30.987  68.513  1.00  0.00           H  
HETATM   26  H   UNK     1      13.249  30.885  68.828  1.00  0.00           H  
HETATM   27  H   UNK     1      11.369  30.591  65.004  1.00  0.00           H  
HETATM   28  H   UNK     1       9.748  30.544  63.995  1.00  0.00           H  
HETATM   29  H   UNK     1      13.821  28.858  69.793  1.00  0.00           H  
HETATM   30  H   UNK     1      15.382  28.682  68.843  1.00  0.00           H  
HETATM   31  H   UNK     1      11.011  28.083  63.482  1.00  0.00           H  
HETATM   32  H   UNK     1      11.248  28.430  65.337  1.00  0.00           H  
HETATM   33  H   UNK     1      12.425  28.249  67.888  1.00  0.00           H  
HETATM   34  H   UNK     1      13.835  28.458  66.691  1.00  0.00           H  
HETATM   35  H   UNK     1      13.835  27.034  67.890  1.00  0.00           H  
HETATM   36  H   UNK     1       9.174  27.078  64.696  1.00  0.00           H  
HETATM   37  H   UNK     1       8.903  28.622  65.701  1.00  0.00           H  
HETATM   38  H   UNK     1       8.532  28.621  63.877  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10    8   12   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-95 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      38.523   9.246  33.032  1.00  0.00           C  
HETATM    2  C   UNK     1      37.667  10.439  33.368  1.00  0.00           C  
HETATM    3  C   UNK     1      36.346  10.214  34.086  1.00  0.00           C  
HETATM    4  C   UNK     1      39.978   9.454  33.482  1.00  0.00           C  
HETATM    5  C   UNK     1      36.158   8.812  34.772  1.00  0.00           C  
HETATM    6  C   UNK     1      40.182  10.755  34.257  1.00  0.00           C  
HETATM    7  C   UNK     1      36.160   8.699  36.342  1.00  0.00           C  
HETATM    8  C   UNK     1      40.457  10.637  35.806  1.00  0.00           C  
HETATM    9  C   UNK     1      36.695   9.864  37.111  1.00  0.00           C  
HETATM   10  C   UNK     1      40.951   9.282  36.392  1.00  0.00           C  
HETATM   11  C   UNK     1      35.745  10.302  38.261  1.00  0.00           C  
HETATM   12  C   UNK     1      42.242   9.487  37.164  1.00  0.00           C  
HETATM   13  H   UNK     1      38.101   8.326  33.557  1.00  0.00           H  
HETATM   14  H   UNK     1      38.515   9.105  31.900  1.00  0.00           H  
HETATM   15  H   UNK     1      38.294  11.125  34.028  1.00  0.00           H  
HETATM   16  H   UNK     1      37.361  10.853  32.351  1.00  0.00           H  
HETATM   17  H   UNK     1      36.249  11.013  34.894  1.00  0.00           H  
HETATM   18  H   UNK     1      35.546  10.267  33.276  1.00  0.00           H  
HETATM   19  H   UNK     1      40.280   8.581  34.151  1.00  0.00           H  
HETATM   20  H   UNK     1      40.621   9.512  32.543  1.00  0.00           H  
HETATM   21  H   UNK     1      35.156   8.402  34.414  1.00  0.00           H  
HETATM   22  H   UNK     1      37.096   8.242  34.467  1.00  0.00           H  
HETATM   23  H   UNK     1      41.071  11.295  33.791  1.00  0.00           H  
HETATM   24  H   UNK     1      39.186  11.303  34.176  1.00  0.00           H  
HETATM   25  H   UNK     1      35.082   8.534  36.675  1.00  0.00           H  
HETATM   26  H   UNK     1      36.875   7.841  36.573  1.00  0.00           H  
HETATM   27  H   UNK     1      41.247  11.418  36.064  1.00  0.00           H  
HETATM   28  H   UNK     1      39.427  10.773  36.274  1.00  0.00           H  
HETATM   29  H   UNK     1      37.702   9.575  37.560  1.00  0.00           H  
HETATM   30  H   UNK     1      36.794  10.740  36.390  1.00  0.00           H  
HETATM   31  H   UNK     1      40.155   8.862  37.092  1.00  0.00           H  
HETATM   32  H   UNK     1      41.139   8.552  35.537  1.00  0.00           H  
HETATM   33  H   UNK     1      35.319   9.378  38.776  1.00  0.00           H  
HETATM   34  H   UNK     1      36.326  10.924  39.018  1.00  0.00           H  
HETATM   35  H   UNK     1      34.891  10.924  37.832  1.00  0.00           H  
HETATM   36  H   UNK     1      42.690   8.474  37.432  1.00  0.00           H  
HETATM   37  H   UNK     1      42.980  10.071  36.521  1.00  0.00           H  
HETATM   38  H   UNK     1      42.025  10.071  38.119  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9    7   11   29   30                                       
CONECT   10    8   12   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-96 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      45.311   1.008  46.337  1.00  0.00           C  
HETATM    2  C   UNK     1      46.044   2.349  46.331  1.00  0.00           C  
HETATM    3  C   UNK     1      45.234   3.287  45.451  1.00  0.00           C  
HETATM    4  C   UNK     1      44.758   0.496  47.670  1.00  0.00           C  
HETATM    5  C   UNK     1      43.918   2.700  44.820  1.00  0.00           C  
HETATM    6  C   UNK     1      45.232   1.367  48.868  1.00  0.00           C  
HETATM    7  C   UNK     1      42.654   3.483  45.190  1.00  0.00           C  
HETATM    8  C   UNK     1      44.128   1.853  49.780  1.00  0.00           C  
HETATM    9  C   UNK     1      42.810   4.671  46.133  1.00  0.00           C  
HETATM   10  C   UNK     1      44.213   1.543  51.253  1.00  0.00           C  
HETATM   11  C   UNK     1      42.353   6.051  45.524  1.00  0.00           C  
HETATM   12  C   UNK     1      45.458   0.777  51.708  1.00  0.00           C  
HETATM   13  H   UNK     1      44.432   1.099  45.617  1.00  0.00           H  
HETATM   14  H   UNK     1      46.110   0.247  46.050  1.00  0.00           H  
HETATM   15  H   UNK     1      47.094   2.221  45.907  1.00  0.00           H  
HETATM   16  H   UNK     1      46.145   2.765  47.388  1.00  0.00           H  
HETATM   17  H   UNK     1      45.907   3.625  44.595  1.00  0.00           H  
HETATM   18  H   UNK     1      44.888   4.124  46.143  1.00  0.00           H  
HETATM   19  H   UNK     1      43.619   0.516  47.628  1.00  0.00           H  
HETATM   20  H   UNK     1      45.144  -0.565  47.829  1.00  0.00           H  
HETATM   21  H   UNK     1      43.794   1.626  45.181  1.00  0.00           H  
HETATM   22  H   UNK     1      44.033   2.769  43.688  1.00  0.00           H  
HETATM   23  H   UNK     1      45.959   0.748  49.490  1.00  0.00           H  
HETATM   24  H   UNK     1      45.707   2.300  48.415  1.00  0.00           H  
HETATM   25  H   UNK     1      42.200   3.875  44.220  1.00  0.00           H  
HETATM   26  H   UNK     1      42.010   2.739  45.765  1.00  0.00           H  
HETATM   27  H   UNK     1      43.277   2.424  49.375  1.00  0.00           H  
HETATM   28  H   UNK     1      42.188   4.469  47.067  1.00  0.00           H  
HETATM   29  H   UNK     1      43.925   4.767  46.355  1.00  0.00           H  
HETATM   30  H   UNK     1      43.427   1.850  51.960  1.00  0.00           H  
HETATM   31  H   UNK     1      41.214   6.099  45.503  1.00  0.00           H  
HETATM   32  H   UNK     1      42.757   6.902  46.166  1.00  0.00           H  
HETATM   33  H   UNK     1      42.757   6.150  44.463  1.00  0.00           H  
HETATM   34  H   UNK     1      45.261  -0.344  51.636  1.00  0.00           H  
HETATM   35  H   UNK     1      46.339   1.052  51.038  1.00  0.00           H  
HETATM   36  H   UNK     1      45.700   1.051  52.787  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8    6   10   27                                            
CONECT    9    7   11   28   29                                       
CONECT   10    8   12   30                                            
CONECT   11    9   31   32   33                                       
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    9                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-97 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      27.807  28.484  42.687  1.00  0.00           C  
HETATM    2  C   UNK     1      27.886  27.207  41.756  1.00  0.00           C  
HETATM    3  C   UNK     1      26.527  26.835  41.083  1.00  0.00           C  
HETATM    4  C   UNK     1      28.829  29.545  42.194  1.00  0.00           C  
HETATM    5  C   UNK     1      25.351  27.745  41.449  1.00  0.00           C  
HETATM    6  C   UNK     1      29.784  29.066  41.096  1.00  0.00           C  
HETATM    7  C   UNK     1      24.249  27.742  40.300  1.00  0.00           C  
HETATM    8  C   UNK     1      29.618  29.765  39.754  1.00  0.00           C  
HETATM    9  C   UNK     1      24.532  26.877  39.098  1.00  0.00           C  
HETATM   10  C   UNK     1      28.773  31.018  39.608  1.00  0.00           C  
HETATM   11  C   UNK     1      24.749  27.741  37.838  1.00  0.00           C  
HETATM   12  C   UNK     1      27.473  30.735  38.797  1.00  0.00           C  
HETATM   13  H   UNK     1      26.755  28.920  42.646  1.00  0.00           H  
HETATM   14  H   UNK     1      28.053  28.188  43.760  1.00  0.00           H  
HETATM   15  H   UNK     1      28.229  26.321  42.387  1.00  0.00           H  
HETATM   16  H   UNK     1      28.617  27.451  40.916  1.00  0.00           H  
HETATM   17  H   UNK     1      26.259  25.771  41.391  1.00  0.00           H  
HETATM   18  H   UNK     1      26.685  26.956  39.960  1.00  0.00           H  
HETATM   19  H   UNK     1      29.455  29.875  43.088  1.00  0.00           H  
HETATM   20  H   UNK     1      28.214  30.388  41.735  1.00  0.00           H  
HETATM   21  H   UNK     1      25.734  28.809  41.595  1.00  0.00           H  
HETATM   22  H   UNK     1      24.876  27.356  42.409  1.00  0.00           H  
HETATM   23  H   UNK     1      29.612  27.951  40.938  1.00  0.00           H  
HETATM   24  H   UNK     1      30.837  29.313  41.457  1.00  0.00           H  
HETATM   25  H   UNK     1      24.128  28.815  39.933  1.00  0.00           H  
HETATM   26  H   UNK     1      23.315  27.297  40.779  1.00  0.00           H  
HETATM   27  H   UNK     1      29.173  28.993  39.043  1.00  0.00           H  
HETATM   28  H   UNK     1      30.670  30.156  39.551  1.00  0.00           H  
HETATM   29  H   UNK     1      23.649  26.178  38.925  1.00  0.00           H  
HETATM   30  H   UNK     1      25.481  26.276  39.296  1.00  0.00           H  
HETATM   31  H   UNK     1      29.382  31.816  39.067  1.00  0.00           H  
HETATM   32  H   UNK     1      28.476  31.374  40.650  1.00  0.00           H  
HETATM   33  H   UNK     1      23.738  28.040  37.403  1.00  0.00           H  
HETATM   34  H   UNK     1      25.334  28.679  38.116  1.00  0.00           H  
HETATM   35  H   UNK     1      25.334  27.144  37.063  1.00  0.00           H  
HETATM   36  H   UNK     1      27.322  29.609  38.702  1.00  0.00           H  
HETATM   37  H   UNK     1      26.581  31.195  39.337  1.00  0.00           H  
HETATM   38  H   UNK     1      27.567  31.194  37.758  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10   12    8   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-98 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      28.271   3.025  36.688  1.00  0.00           C  
HETATM    2  C   UNK     1      29.675   2.352  36.745  1.00  0.00           C  
HETATM    3  C   UNK     1      30.843   3.378  36.677  1.00  0.00           C  
HETATM    4  C   UNK     1      27.394   3.007  37.939  1.00  0.00           C  
HETATM    5  C   UNK     1      31.944   3.103  35.625  1.00  0.00           C  
HETATM    6  C   UNK     1      27.077   4.431  38.483  1.00  0.00           C  
HETATM    7  C   UNK     1      31.575   1.776  34.939  1.00  0.00           C  
HETATM    8  C   UNK     1      27.673   5.662  37.753  1.00  0.00           C  
HETATM    9  C   UNK     1      32.609   0.651  34.905  1.00  0.00           C  
HETATM   10  C   UNK     1      28.574   6.580  38.530  1.00  0.00           C  
HETATM   11  C   UNK     1      33.331   0.308  36.211  1.00  0.00           C  
HETATM   12  C   UNK     1      28.623   6.179  40.033  1.00  0.00           C  
HETATM   13  H   UNK     1      28.435   4.119  36.410  1.00  0.00           H  
HETATM   14  H   UNK     1      27.693   2.393  35.937  1.00  0.00           H  
HETATM   15  H   UNK     1      29.770   1.635  35.864  1.00  0.00           H  
HETATM   16  H   UNK     1      29.754   1.810  37.744  1.00  0.00           H  
HETATM   17  H   UNK     1      31.342   3.403  37.702  1.00  0.00           H  
HETATM   18  H   UNK     1      30.362   4.362  36.360  1.00  0.00           H  
HETATM   19  H   UNK     1      26.411   2.488  37.685  1.00  0.00           H  
HETATM   20  H   UNK     1      27.971   2.453  38.751  1.00  0.00           H  
HETATM   21  H   UNK     1      32.960   3.013  36.134  1.00  0.00           H  
HETATM   22  H   UNK     1      32.011   3.953  34.868  1.00  0.00           H  
HETATM   23  H   UNK     1      27.449   4.468  39.560  1.00  0.00           H  
HETATM   24  H   UNK     1      25.952   4.539  38.330  1.00  0.00           H  
HETATM   25  H   UNK     1      31.310   2.020  33.857  1.00  0.00           H  
HETATM   26  H   UNK     1      30.733   1.357  35.583  1.00  0.00           H  
HETATM   27  H   UNK     1      28.272   5.272  36.865  1.00  0.00           H  
HETATM   28  H   UNK     1      26.767   6.305  37.497  1.00  0.00           H  
HETATM   29  H   UNK     1      32.828   0.105  33.973  1.00  0.00           H  
HETATM   30  H   UNK     1      29.626   6.524  38.096  1.00  0.00           H  
HETATM   31  H   UNK     1      28.164   7.641  38.453  1.00  0.00           H  
HETATM   32  H   UNK     1      33.098   0.865  37.132  1.00  0.00           H  
HETATM   33  H   UNK     1      34.084  -0.497  36.229  1.00  0.00           H  
HETATM   34  H   UNK     1      27.561   6.072  40.433  1.00  0.00           H  
HETATM   35  H   UNK     1      29.172   5.186  40.144  1.00  0.00           H  
HETATM   36  H   UNK     1      29.172   6.984  40.624  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9    7   11   29                                            
CONECT   10    8   12   30   31                                       
CONECT   11    9   32   33                                            
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-99 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      41.340  22.124  65.481  1.00  0.00           C  
HETATM    2  C   UNK     1      40.406  21.554  64.337  1.00  0.00           C  
HETATM    3  C   UNK     1      38.986  21.939  64.681  1.00  0.00           C  
HETATM    4  C   UNK     1      42.198  23.328  65.121  1.00  0.00           C  
HETATM    5  C   UNK     1      38.128  20.771  65.186  1.00  0.00           C  
HETATM    6  C   UNK     1      42.638  24.202  66.326  1.00  0.00           C  
HETATM    7  C   UNK     1      37.681  21.144  66.615  1.00  0.00           C  
HETATM    8  C   UNK     1      41.775  23.927  67.596  1.00  0.00           C  
HETATM    9  C   UNK     1      38.104  22.524  67.033  1.00  0.00           C  
HETATM   10  C   UNK     1      40.918  25.034  68.217  1.00  0.00           C  
HETATM   11  C   UNK     1      37.015  23.566  67.305  1.00  0.00           C  
HETATM   12  C   UNK     1      40.510  26.141  67.175  1.00  0.00           C  
HETATM   13  H   UNK     1      40.672  22.423  66.356  1.00  0.00           H  
HETATM   14  H   UNK     1      42.078  21.286  65.713  1.00  0.00           H  
HETATM   15  H   UNK     1      40.500  20.419  64.285  1.00  0.00           H  
HETATM   16  H   UNK     1      40.705  21.980  63.323  1.00  0.00           H  
HETATM   17  H   UNK     1      39.018  22.738  65.493  1.00  0.00           H  
HETATM   18  H   UNK     1      38.503  22.311  63.718  1.00  0.00           H  
HETATM   19  H   UNK     1      43.137  22.950  64.597  1.00  0.00           H  
HETATM   20  H   UNK     1      41.550  23.996  64.463  1.00  0.00           H  
HETATM   21  H   UNK     1      37.219  20.630  64.513  1.00  0.00           H  
HETATM   22  H   UNK     1      38.715  19.794  65.179  1.00  0.00           H  
HETATM   23  H   UNK     1      43.729  23.975  66.566  1.00  0.00           H  
HETATM   24  H   UNK     1      42.497  25.296  66.036  1.00  0.00           H  
HETATM   25  H   UNK     1      36.544  21.084  66.664  1.00  0.00           H  
HETATM   26  H   UNK     1      38.184  20.408  67.326  1.00  0.00           H  
HETATM   27  H   UNK     1      41.065  23.077  67.329  1.00  0.00           H  
HETATM   28  H   UNK     1      42.562  23.737  68.399  1.00  0.00           H  
HETATM   29  H   UNK     1      39.170  22.780  67.142  1.00  0.00           H  
HETATM   30  H   UNK     1      41.509  25.525  69.059  1.00  0.00           H  
HETATM   31  H   UNK     1      39.959  24.552  68.603  1.00  0.00           H  
HETATM   32  H   UNK     1      35.953  23.295  67.192  1.00  0.00           H  
HETATM   33  H   UNK     1      37.292  24.586  67.614  1.00  0.00           H  
HETATM   34  H   UNK     1      39.373  26.206  67.114  1.00  0.00           H  
HETATM   35  H   UNK     1      40.931  27.148  67.506  1.00  0.00           H  
HETATM   36  H   UNK     1      40.930  25.872  66.150  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9    7   11   29                                            
CONECT   10   12    8   30   31                                       
CONECT   11    9   32   33                                            
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-100 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      42.648  21.413  35.514  1.00  0.00           C  
HETATM    2  C   UNK     1      41.799  22.399  34.702  1.00  0.00           C  
HETATM    3  C   UNK     1      42.511  23.056  33.462  1.00  0.00           C  
HETATM    4  C   UNK     1      42.665  21.681  37.034  1.00  0.00           C  
HETATM    5  C   UNK     1      42.638  24.608  33.537  1.00  0.00           C  
HETATM    6  C   UNK     1      44.160  21.716  37.529  1.00  0.00           C  
HETATM    7  C   UNK     1      41.798  25.478  32.547  1.00  0.00           C  
HETATM    8  C   UNK     1      44.431  20.821  38.773  1.00  0.00           C  
HETATM    9  C   UNK     1      41.183  24.730  31.372  1.00  0.00           C  
HETATM   10  C   UNK     1      45.634  19.799  38.718  1.00  0.00           C  
HETATM   11  C   UNK     1      41.672  25.390  30.034  1.00  0.00           C  
HETATM   12  C   UNK     1      45.958  19.500  37.214  1.00  0.00           C  
HETATM   13  H   UNK     1      42.237  20.364  35.342  1.00  0.00           H  
HETATM   14  H   UNK     1      43.722  21.536  35.151  1.00  0.00           H  
HETATM   15  H   UNK     1      41.472  23.238  35.402  1.00  0.00           H  
HETATM   16  H   UNK     1      40.936  21.788  34.277  1.00  0.00           H  
HETATM   17  H   UNK     1      41.914  22.792  32.527  1.00  0.00           H  
HETATM   18  H   UNK     1      43.574  22.644  33.441  1.00  0.00           H  
HETATM   19  H   UNK     1      42.167  22.683  37.252  1.00  0.00           H  
HETATM   20  H   UNK     1      42.097  20.857  37.579  1.00  0.00           H  
HETATM   21  H   UNK     1      43.306  25.083  34.274  1.00  0.00           H  
HETATM   22  H   UNK     1      44.829  21.360  36.677  1.00  0.00           H  
HETATM   23  H   UNK     1      44.383  22.791  37.838  1.00  0.00           H  
HETATM   24  H   UNK     1      41.659  26.561  32.689  1.00  0.00           H  
HETATM   25  H   UNK     1      44.622  21.518  39.654  1.00  0.00           H  
HETATM   26  H   UNK     1      43.506  20.159  38.847  1.00  0.00           H  
HETATM   27  H   UNK     1      40.046  24.789  31.434  1.00  0.00           H  
HETATM   28  H   UNK     1      41.503  23.636  31.401  1.00  0.00           H  
HETATM   29  H   UNK     1      45.343  18.833  39.249  1.00  0.00           H  
HETATM   30  H   UNK     1      46.548  20.240  39.236  1.00  0.00           H  
HETATM   31  H   UNK     1      40.769  25.698  29.410  1.00  0.00           H  
HETATM   32  H   UNK     1      42.301  26.310  30.273  1.00  0.00           H  
HETATM   33  H   UNK     1      42.301  24.640  29.449  1.00  0.00           H  
HETATM   34  H   UNK     1      45.993  18.373  37.049  1.00  0.00           H  
HETATM   35  H   UNK     1      45.148  19.955  36.553  1.00  0.00           H  
HETATM   36  H   UNK     1      46.968  19.955  36.946  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21                                            
CONECT    6    4    8   22   23                                       
CONECT    7    9    5   24                                            
CONECT    8    6   10   25   26                                       
CONECT    9   11    7   27   28                                       
CONECT   10   12    8   29   30                                       
CONECT   11    9   31   32   33                                       
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    6                                                      
CONECT   23    6                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-101 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       6.322  27.054  67.284  1.00  0.00           C  
HETATM    2  C   UNK     1       4.907  27.185  66.634  1.00  0.00           C  
HETATM    3  C   UNK     1       4.643  28.418  65.764  1.00  0.00           C  
HETATM    4  C   UNK     1       7.095  25.831  66.809  1.00  0.00           C  
HETATM    5  C   UNK     1       3.422  29.290  66.266  1.00  0.00           C  
HETATM    6  C   UNK     1       7.503  24.927  68.019  1.00  0.00           C  
HETATM    7  C   UNK     1       3.769  30.765  66.319  1.00  0.00           C  
HETATM    8  C   UNK     1       9.052  24.842  68.185  1.00  0.00           C  
HETATM    9  C   UNK     1       3.587  31.552  67.705  1.00  0.00           C  
HETATM   10  C   UNK     1       9.479  25.363  69.606  1.00  0.00           C  
HETATM   11  C   UNK     1       2.813  30.636  68.714  1.00  0.00           C  
HETATM   12  C   UNK     1      10.334  26.660  69.653  1.00  0.00           C  
HETATM   13  H   UNK     1       6.926  27.986  67.026  1.00  0.00           H  
HETATM   14  H   UNK     1       6.167  26.938  68.408  1.00  0.00           H  
HETATM   15  H   UNK     1       4.142  27.193  67.480  1.00  0.00           H  
HETATM   16  H   UNK     1       4.831  26.301  65.919  1.00  0.00           H  
HETATM   17  H   UNK     1       4.426  28.069  64.700  1.00  0.00           H  
HETATM   18  H   UNK     1       5.573  29.075  65.819  1.00  0.00           H  
HETATM   19  H   UNK     1       6.440  25.229  66.097  1.00  0.00           H  
HETATM   20  H   UNK     1       8.041  26.181  66.279  1.00  0.00           H  
HETATM   21  H   UNK     1       2.545  29.143  65.552  1.00  0.00           H  
HETATM   22  H   UNK     1       3.153  28.951  67.320  1.00  0.00           H  
HETATM   23  H   UNK     1       7.053  25.362  68.972  1.00  0.00           H  
HETATM   24  H   UNK     1       7.110  23.875  67.822  1.00  0.00           H  
HETATM   25  H   UNK     1       4.865  30.863  66.021  1.00  0.00           H  
HETATM   26  H   UNK     1       3.009  31.253  65.624  1.00  0.00           H  
HETATM   27  H   UNK     1       9.383  23.758  68.067  1.00  0.00           H  
HETATM   28  H   UNK     1       9.546  25.492  67.389  1.00  0.00           H  
HETATM   29  H   UNK     1       4.610  31.813  68.133  1.00  0.00           H  
HETATM   30  H   UNK     1       2.998  32.512  67.527  1.00  0.00           H  
HETATM   31  H   UNK     1       9.186  24.833  70.526  1.00  0.00           H  
HETATM   32  H   UNK     1       1.691  30.770  68.566  1.00  0.00           H  
HETATM   33  H   UNK     1       3.093  29.547  68.530  1.00  0.00           H  
HETATM   34  H   UNK     1       3.093  30.926  69.781  1.00  0.00           H  
HETATM   35  H   UNK     1      10.612  27.170  68.717  1.00  0.00           H  
HETATM   36  H   UNK     1      10.661  27.069  70.622  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9    7   11   29   30                                       
CONECT   10    8   12   31                                            
CONECT   11    9   32   33   34                                       
CONECT   12   10   35   36                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-102 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      10.653  12.805  60.057  1.00  0.00           C  
HETATM    2  C   UNK     1       9.742  14.027  60.333  1.00  0.00           C  
HETATM    3  C   UNK     1      10.519  15.210  60.895  1.00  0.00           C  
HETATM    4  C   UNK     1      12.104  13.103  59.726  1.00  0.00           C  
HETATM    5  C   UNK     1      10.363  15.389  62.426  1.00  0.00           C  
HETATM    6  C   UNK     1      13.212  12.569  60.615  1.00  0.00           C  
HETATM    7  C   UNK     1       9.369  14.496  63.197  1.00  0.00           C  
HETATM    8  C   UNK     1      13.739  13.593  61.634  1.00  0.00           C  
HETATM    9  C   UNK     1      10.167  13.734  64.296  1.00  0.00           C  
HETATM   10  C   UNK     1      15.220  13.688  61.507  1.00  0.00           C  
HETATM   11  C   UNK     1      11.622  14.129  64.218  1.00  0.00           C  
HETATM   12  C   UNK     1      15.924  12.513  60.765  1.00  0.00           C  
HETATM   13  H   UNK     1      10.208  12.232  59.178  1.00  0.00           H  
HETATM   14  H   UNK     1      10.681  12.222  61.037  1.00  0.00           H  
HETATM   15  H   UNK     1       9.247  14.343  59.355  1.00  0.00           H  
HETATM   16  H   UNK     1       8.967  13.716  61.109  1.00  0.00           H  
HETATM   17  H   UNK     1      11.624  15.059  60.661  1.00  0.00           H  
HETATM   18  H   UNK     1      10.094  16.149  60.407  1.00  0.00           H  
HETATM   19  H   UNK     1      12.294  12.691  58.681  1.00  0.00           H  
HETATM   20  H   UNK     1      12.177  14.232  59.868  1.00  0.00           H  
HETATM   21  H   UNK     1      11.391  15.215  62.887  1.00  0.00           H  
HETATM   22  H   UNK     1       9.921  16.434  62.531  1.00  0.00           H  
HETATM   23  H   UNK     1      12.812  11.667  61.186  1.00  0.00           H  
HETATM   24  H   UNK     1      14.085  12.301  59.932  1.00  0.00           H  
HETATM   25  H   UNK     1       8.562  15.140  63.679  1.00  0.00           H  
HETATM   26  H   UNK     1       8.864  13.759  62.488  1.00  0.00           H  
HETATM   27  H   UNK     1      13.271  14.612  61.427  1.00  0.00           H  
HETATM   28  H   UNK     1      13.464  13.261  62.689  1.00  0.00           H  
HETATM   29  H   UNK     1       9.753  14.005  65.324  1.00  0.00           H  
HETATM   30  H   UNK     1      10.065  12.611  64.134  1.00  0.00           H  
HETATM   31  H   UNK     1      15.785  14.541  61.915  1.00  0.00           H  
HETATM   32  H   UNK     1      12.269  13.192  64.183  1.00  0.00           H  
HETATM   33  H   UNK     1      11.797  14.747  63.276  1.00  0.00           H  
HETATM   34  H   UNK     1      11.897  14.747  65.135  1.00  0.00           H  
HETATM   35  H   UNK     1      15.328  11.675  60.369  1.00  0.00           H  
HETATM   36  H   UNK     1      17.018  12.520  60.636  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9    7   11   29   30                                       
CONECT   10   12    8   31                                            
CONECT   11    9   32   33   34                                       
CONECT   12   10   35   36                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-103 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      40.042  46.779  54.675  1.00  0.00           C  
HETATM    2  C   UNK     1      41.216  47.829  54.858  1.00  0.00           C  
HETATM    3  C   UNK     1      42.553  47.202  55.048  1.00  0.00           C  
HETATM    4  C   UNK     1      38.738  47.124  55.366  1.00  0.00           C  
HETATM    5  C   UNK     1      42.847  45.715  54.703  1.00  0.00           C  
HETATM    6  C   UNK     1      37.647  47.375  54.260  1.00  0.00           C  
HETATM    7  C   UNK     1      43.430  44.873  55.846  1.00  0.00           C  
HETATM    8  C   UNK     1      38.014  46.836  52.895  1.00  0.00           C  
HETATM    9  C   UNK     1      42.575  43.629  55.791  1.00  0.00           C  
HETATM   10  C   UNK     1      37.516  47.574  51.705  1.00  0.00           C  
HETATM   11  C   UNK     1      43.427  42.376  55.543  1.00  0.00           C  
HETATM   12  C   UNK     1      36.694  48.794  52.057  1.00  0.00           C  
HETATM   13  H   UNK     1      39.832  46.678  53.560  1.00  0.00           H  
HETATM   14  H   UNK     1      40.408  45.816  55.166  1.00  0.00           H  
HETATM   15  H   UNK     1      41.256  48.489  53.929  1.00  0.00           H  
HETATM   16  H   UNK     1      40.988  48.424  55.803  1.00  0.00           H  
HETATM   17  H   UNK     1      42.803  47.324  56.153  1.00  0.00           H  
HETATM   18  H   UNK     1      43.174  47.746  54.262  1.00  0.00           H  
HETATM   19  H   UNK     1      38.872  48.064  55.996  1.00  0.00           H  
HETATM   20  H   UNK     1      38.416  46.269  56.048  1.00  0.00           H  
HETATM   21  H   UNK     1      41.868  45.231  54.375  1.00  0.00           H  
HETATM   22  H   UNK     1      43.646  45.735  53.891  1.00  0.00           H  
HETATM   23  H   UNK     1      37.483  48.500  54.169  1.00  0.00           H  
HETATM   24  H   UNK     1      36.709  46.819  54.592  1.00  0.00           H  
HETATM   25  H   UNK     1      44.528  44.629  55.661  1.00  0.00           H  
HETATM   26  H   UNK     1      43.411  45.398  56.858  1.00  0.00           H  
HETATM   27  H   UNK     1      37.610  45.772  52.830  1.00  0.00           H  
HETATM   28  H   UNK     1      39.148  46.934  52.842  1.00  0.00           H  
HETATM   29  H   UNK     1      41.818  43.735  54.945  1.00  0.00           H  
HETATM   30  H   UNK     1      42.046  43.511  56.794  1.00  0.00           H  
HETATM   31  H   UNK     1      36.869  46.869  51.086  1.00  0.00           H  
HETATM   32  H   UNK     1      38.429  47.938  51.127  1.00  0.00           H  
HETATM   33  H   UNK     1      42.745  41.481  55.366  1.00  0.00           H  
HETATM   34  H   UNK     1      44.085  42.540  54.626  1.00  0.00           H  
HETATM   35  H   UNK     1      44.085  42.178  56.453  1.00  0.00           H  
HETATM   36  H   UNK     1      35.585  48.540  51.983  1.00  0.00           H  
HETATM   37  H   UNK     1      36.939  49.123  53.120  1.00  0.00           H  
HETATM   38  H   UNK     1      36.939  49.639  51.332  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10   12    8   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-104 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      38.114  25.575  45.842  1.00  0.00           C  
HETATM    2  C   UNK     1      37.847  27.065  45.410  1.00  0.00           C  
HETATM    3  C   UNK     1      36.379  27.330  44.939  1.00  0.00           C  
HETATM    4  C   UNK     1      36.971  24.673  45.377  1.00  0.00           C  
HETATM    5  C   UNK     1      36.381  27.671  43.445  1.00  0.00           C  
HETATM    6  C   UNK     1      35.984  24.047  46.458  1.00  0.00           C  
HETATM    7  C   UNK     1      35.793  26.652  42.432  1.00  0.00           C  
HETATM    8  C   UNK     1      36.336  24.251  47.957  1.00  0.00           C  
HETATM    9  C   UNK     1      34.375  26.979  41.977  1.00  0.00           C  
HETATM   10  C   UNK     1      36.008  23.022  48.856  1.00  0.00           C  
HETATM   11  C   UNK     1      33.907  28.432  42.030  1.00  0.00           C  
HETATM   12  C   UNK     1      35.365  21.956  47.982  1.00  0.00           C  
HETATM   13  H   UNK     1      38.196  25.523  46.978  1.00  0.00           H  
HETATM   14  H   UNK     1      39.085  25.219  45.363  1.00  0.00           H  
HETATM   15  H   UNK     1      38.552  27.322  44.552  1.00  0.00           H  
HETATM   16  H   UNK     1      38.024  27.715  46.329  1.00  0.00           H  
HETATM   17  H   UNK     1      35.941  28.202  45.528  1.00  0.00           H  
HETATM   18  H   UNK     1      35.746  26.398  45.117  1.00  0.00           H  
HETATM   19  H   UNK     1      36.832  24.459  44.306  1.00  0.00           H  
HETATM   20  H   UNK     1      37.467  27.849  43.146  1.00  0.00           H  
HETATM   21  H   UNK     1      35.676  28.564  43.370  1.00  0.00           H  
HETATM   22  H   UNK     1      35.084  23.489  46.153  1.00  0.00           H  
HETATM   23  H   UNK     1      35.785  25.624  42.923  1.00  0.00           H  
HETATM   24  H   UNK     1      36.455  26.690  41.504  1.00  0.00           H  
HETATM   25  H   UNK     1      37.452  24.466  48.037  1.00  0.00           H  
HETATM   26  H   UNK     1      35.694  25.115  48.332  1.00  0.00           H  
HETATM   27  H   UNK     1      33.703  26.183  41.619  1.00  0.00           H  
HETATM   28  H   UNK     1      36.967  22.615  49.320  1.00  0.00           H  
HETATM   29  H   UNK     1      35.299  23.325  49.696  1.00  0.00           H  
HETATM   30  H   UNK     1      34.590  29.217  42.390  1.00  0.00           H  
HETATM   31  H   UNK     1      32.887  28.694  41.707  1.00  0.00           H  
HETATM   32  H   UNK     1      34.231  22.041  48.052  1.00  0.00           H  
HETATM   33  H   UNK     1      35.692  22.104  46.900  1.00  0.00           H  
HETATM   34  H   UNK     1      35.692  20.924  48.340  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19                                            
CONECT    5    7    3   20   21                                       
CONECT    6    4    8   22                                            
CONECT    7    9    5   23   24                                       
CONECT    8    6   10   25   26                                       
CONECT    9   11    7   27                                            
CONECT   10    8   12   28   29                                       
CONECT   11    9   30   31                                            
CONECT   12   10   32   33   34                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    5                                                      
CONECT   21    5                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28   10                                                      
CONECT   29   10                                                      
CONECT   30   11                                                      
CONECT   31   11                                                      
CONECT   32   12                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-105 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      39.813  22.276  26.207  1.00  0.00           C  
HETATM    2  C   UNK     1      40.127  21.596  24.912  1.00  0.00           C  
HETATM    3  C   UNK     1      39.837  22.229  23.559  1.00  0.00           C  
HETATM    4  C   UNK     1      38.729  21.564  27.060  1.00  0.00           C  
HETATM    5  C   UNK     1      41.035  21.895  22.642  1.00  0.00           C  
HETATM    6  C   UNK     1      39.089  21.454  28.529  1.00  0.00           C  
HETATM    7  C   UNK     1      42.010  20.975  23.367  1.00  0.00           C  
HETATM    8  C   UNK     1      40.490  21.950  28.878  1.00  0.00           C  
HETATM    9  C   UNK     1      43.475  21.376  23.220  1.00  0.00           C  
HETATM   10  C   UNK     1      41.293  20.945  29.687  1.00  0.00           C  
HETATM   11  C   UNK     1      43.754  22.480  22.197  1.00  0.00           C  
HETATM   12  C   UNK     1      40.461  19.809  30.284  1.00  0.00           C  
HETATM   13  H   UNK     1      40.771  22.331  26.822  1.00  0.00           H  
HETATM   14  H   UNK     1      39.396  23.303  25.942  1.00  0.00           H  
HETATM   15  H   UNK     1      39.555  20.609  24.928  1.00  0.00           H  
HETATM   16  H   UNK     1      41.267  21.588  24.925  1.00  0.00           H  
HETATM   17  H   UNK     1      39.731  23.359  23.669  1.00  0.00           H  
HETATM   18  H   UNK     1      38.864  21.830  23.120  1.00  0.00           H  
HETATM   19  H   UNK     1      37.756  22.151  26.970  1.00  0.00           H  
HETATM   20  H   UNK     1      38.632  20.501  26.659  1.00  0.00           H  
HETATM   21  H   UNK     1      41.571  22.860  22.355  1.00  0.00           H  
HETATM   22  H   UNK     1      40.653  21.370  21.706  1.00  0.00           H  
HETATM   23  H   UNK     1      38.335  22.066  29.127  1.00  0.00           H  
HETATM   24  H   UNK     1      39.066  20.344  28.786  1.00  0.00           H  
HETATM   25  H   UNK     1      41.748  20.979  24.477  1.00  0.00           H  
HETATM   26  H   UNK     1      41.903  19.944  22.892  1.00  0.00           H  
HETATM   27  H   UNK     1      41.050  22.167  27.909  1.00  0.00           H  
HETATM   28  H   UNK     1      40.370  22.885  29.519  1.00  0.00           H  
HETATM   29  H   UNK     1      44.277  20.904  23.809  1.00  0.00           H  
HETATM   30  H   UNK     1      42.083  20.487  29.005  1.00  0.00           H  
HETATM   31  H   UNK     1      41.742  21.516  30.565  1.00  0.00           H  
HETATM   32  H   UNK     1      42.923  22.926  21.628  1.00  0.00           H  
HETATM   33  H   UNK     1      44.785  22.828  22.030  1.00  0.00           H  
HETATM   34  H   UNK     1      39.352  20.044  30.160  1.00  0.00           H  
HETATM   35  H   UNK     1      40.705  18.835  29.745  1.00  0.00           H  
HETATM   36  H   UNK     1      40.705  19.702  31.392  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9   11    7   29                                            
CONECT   10    8   12   30   31                                       
CONECT   11    9   32   33                                            
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-106 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       7.561  34.213  66.917  1.00  0.00           C  
HETATM    2  C   UNK     1       7.127  34.753  65.571  1.00  0.00           C  
HETATM    3  C   UNK     1       8.019  34.245  64.435  1.00  0.00           C  
HETATM    4  C   UNK     1       8.938  33.532  66.941  1.00  0.00           C  
HETATM    5  C   UNK     1       7.376  34.029  63.041  1.00  0.00           C  
HETATM    6  C   UNK     1       8.853  32.038  67.402  1.00  0.00           C  
HETATM    7  C   UNK     1       5.815  34.319  63.007  1.00  0.00           C  
HETATM    8  C   UNK     1       7.505  31.392  67.828  1.00  0.00           C  
HETATM    9  C   UNK     1       4.927  33.051  62.884  1.00  0.00           C  
HETATM   10  C   UNK     1       7.375  30.877  69.255  1.00  0.00           C  
HETATM   11  C   UNK     1       5.557  31.685  62.555  1.00  0.00           C  
HETATM   12  C   UNK     1       8.553  31.213  70.203  1.00  0.00           C  
HETATM   13  H   UNK     1       7.586  35.082  67.654  1.00  0.00           H  
HETATM   14  H   UNK     1       6.806  33.403  67.189  1.00  0.00           H  
HETATM   15  H   UNK     1       7.178  35.891  65.598  1.00  0.00           H  
HETATM   16  H   UNK     1       6.065  34.391  65.373  1.00  0.00           H  
HETATM   17  H   UNK     1       8.453  33.244  64.766  1.00  0.00           H  
HETATM   18  H   UNK     1       8.774  35.084  64.271  1.00  0.00           H  
HETATM   19  H   UNK     1       9.383  33.568  65.892  1.00  0.00           H  
HETATM   20  H   UNK     1       9.592  34.091  67.689  1.00  0.00           H  
HETATM   21  H   UNK     1       7.548  32.946  62.729  1.00  0.00           H  
HETATM   22  H   UNK     1       7.868  34.770  62.328  1.00  0.00           H  
HETATM   23  H   UNK     1       9.250  31.411  66.535  1.00  0.00           H  
HETATM   24  H   UNK     1       9.438  32.051  68.380  1.00  0.00           H  
HETATM   25  H   UNK     1       5.598  34.993  62.113  1.00  0.00           H  
HETATM   26  H   UNK     1       5.553  34.803  64.005  1.00  0.00           H  
HETATM   27  H   UNK     1       6.667  31.309  67.117  1.00  0.00           H  
HETATM   28  H   UNK     1       3.838  33.130  63.035  1.00  0.00           H  
HETATM   29  H   UNK     1       6.499  30.302  69.592  1.00  0.00           H  
HETATM   30  H   UNK     1       6.645  31.602  62.404  1.00  0.00           H  
HETATM   31  H   UNK     1       4.919  30.791  62.470  1.00  0.00           H  
HETATM   32  H   UNK     1       9.024  30.247  70.582  1.00  0.00           H  
HETATM   33  H   UNK     1       9.335  31.820  69.637  1.00  0.00           H  
HETATM   34  H   UNK     1       8.167  31.820  71.087  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27                                            
CONECT    9   11    7   28                                            
CONECT   10    8   12   29                                            
CONECT   11    9   30   31                                            
CONECT   12   10   32   33   34                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   11                                                      
CONECT   31   11                                                      
CONECT   32   12                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-107 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      15.338  42.789  66.483  1.00  0.00           C  
HETATM    2  C   UNK     1      14.708  43.740  67.509  1.00  0.00           C  
HETATM    3  C   UNK     1      14.791  45.264  67.354  1.00  0.00           C  
HETATM    4  C   UNK     1      15.911  43.440  65.183  1.00  0.00           C  
HETATM    5  C   UNK     1      15.138  46.005  68.649  1.00  0.00           C  
HETATM    6  C   UNK     1      17.468  43.311  65.091  1.00  0.00           C  
HETATM    7  C   UNK     1      15.890  45.212  69.738  1.00  0.00           C  
HETATM    8  C   UNK     1      18.199  44.630  64.941  1.00  0.00           C  
HETATM    9  C   UNK     1      16.895  46.091  70.511  1.00  0.00           C  
HETATM   10  C   UNK     1      19.255  44.571  63.787  1.00  0.00           C  
HETATM   11  C   UNK     1      17.137  47.504  69.961  1.00  0.00           C  
HETATM   12  C   UNK     1      20.613  44.968  64.387  1.00  0.00           C  
HETATM   13  H   UNK     1      15.385  41.702  66.655  1.00  0.00           H  
HETATM   14  H   UNK     1      14.182  43.317  68.379  1.00  0.00           H  
HETATM   15  H   UNK     1      15.592  45.502  66.579  1.00  0.00           H  
HETATM   16  H   UNK     1      13.754  45.619  67.039  1.00  0.00           H  
HETATM   17  H   UNK     1      15.633  44.545  65.174  1.00  0.00           H  
HETATM   18  H   UNK     1      15.462  42.890  64.291  1.00  0.00           H  
HETATM   19  H   UNK     1      15.787  46.900  68.367  1.00  0.00           H  
HETATM   20  H   UNK     1      14.131  46.264  69.117  1.00  0.00           H  
HETATM   21  H   UNK     1      17.719  42.660  64.189  1.00  0.00           H  
HETATM   22  H   UNK     1      17.815  42.857  66.077  1.00  0.00           H  
HETATM   23  H   UNK     1      15.129  44.790  70.475  1.00  0.00           H  
HETATM   24  H   UNK     1      16.475  44.380  69.224  1.00  0.00           H  
HETATM   25  H   UNK     1      18.732  44.871  65.920  1.00  0.00           H  
HETATM   26  H   UNK     1      17.435  45.436  64.687  1.00  0.00           H  
HETATM   27  H   UNK     1      17.414  45.724  71.411  1.00  0.00           H  
HETATM   28  H   UNK     1      18.968  45.300  62.958  1.00  0.00           H  
HETATM   29  H   UNK     1      19.303  43.525  63.337  1.00  0.00           H  
HETATM   30  H   UNK     1      16.603  47.843  69.059  1.00  0.00           H  
HETATM   31  H   UNK     1      17.843  48.180  70.469  1.00  0.00           H  
HETATM   32  H   UNK     1      21.203  44.028  64.647  1.00  0.00           H  
HETATM   33  H   UNK     1      21.198  45.585  63.628  1.00  0.00           H  
HETATM   34  H   UNK     1      20.446  45.585  65.331  1.00  0.00           H  
CONECT    1    4    2   13                                            
CONECT    2    1    3   14                                            
CONECT    3    2    5   15   16                                       
CONECT    4    6    1   17   18                                       
CONECT    5    3    7   19   20                                       
CONECT    6    8    4   21   22                                       
CONECT    7    5    9   23   24                                       
CONECT    8   10    6   25   26                                       
CONECT    9    7   11   27                                            
CONECT   10   12    8   28   29                                       
CONECT   11    9   30   31                                            
CONECT   12   10   32   33   34                                       
CONECT   13    1                                                      
CONECT   14    2                                                      
CONECT   15    3                                                      
CONECT   16    3                                                      
CONECT   17    4                                                      
CONECT   18    4                                                      
CONECT   19    5                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28   10                                                      
CONECT   29   10                                                      
CONECT   30   11                                                      
CONECT   31   11                                                      
CONECT   32   12                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-108 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      48.569  17.405  54.855  1.00  0.00           C  
HETATM    2  C   UNK     1      47.928  18.618  54.243  1.00  0.00           C  
HETATM    3  C   UNK     1      47.865  18.351  52.737  1.00  0.00           C  
HETATM    4  C   UNK     1      49.324  16.442  53.880  1.00  0.00           C  
HETATM    5  C   UNK     1      46.572  18.912  52.085  1.00  0.00           C  
HETATM    6  C   UNK     1      48.680  15.053  53.841  1.00  0.00           C  
HETATM    7  C   UNK     1      46.837  20.131  51.241  1.00  0.00           C  
HETATM    8  C   UNK     1      47.544  14.888  54.920  1.00  0.00           C  
HETATM    9  C   UNK     1      45.981  21.362  51.475  1.00  0.00           C  
HETATM   10  C   UNK     1      46.171  14.704  54.252  1.00  0.00           C  
HETATM   11  C   UNK     1      44.929  21.074  52.506  1.00  0.00           C  
HETATM   12  C   UNK     1      46.167  14.784  52.671  1.00  0.00           C  
HETATM   13  H   UNK     1      47.749  16.803  55.368  1.00  0.00           H  
HETATM   14  H   UNK     1      49.371  17.811  55.556  1.00  0.00           H  
HETATM   15  H   UNK     1      48.556  19.546  54.454  1.00  0.00           H  
HETATM   16  H   UNK     1      46.890  18.804  54.676  1.00  0.00           H  
HETATM   17  H   UNK     1      47.903  17.225  52.564  1.00  0.00           H  
HETATM   18  H   UNK     1      48.753  18.881  52.255  1.00  0.00           H  
HETATM   19  H   UNK     1      50.405  16.339  54.227  1.00  0.00           H  
HETATM   20  H   UNK     1      49.272  16.887  52.831  1.00  0.00           H  
HETATM   21  H   UNK     1      45.837  19.190  52.910  1.00  0.00           H  
HETATM   22  H   UNK     1      46.148  18.103  51.402  1.00  0.00           H  
HETATM   23  H   UNK     1      48.230  14.887  52.807  1.00  0.00           H  
HETATM   24  H   UNK     1      49.492  14.287  54.070  1.00  0.00           H  
HETATM   25  H   UNK     1      46.700  19.826  50.151  1.00  0.00           H  
HETATM   26  H   UNK     1      47.889  20.457  51.536  1.00  0.00           H  
HETATM   27  H   UNK     1      47.771  13.975  55.564  1.00  0.00           H  
HETATM   28  H   UNK     1      47.512  15.831  55.561  1.00  0.00           H  
HETATM   29  H   UNK     1      46.642  22.216  51.840  1.00  0.00           H  
HETATM   30  H   UNK     1      45.473  21.653  50.497  1.00  0.00           H  
HETATM   31  H   UNK     1      45.253  14.529  54.835  1.00  0.00           H  
HETATM   32  H   UNK     1      44.809  19.946  52.623  1.00  0.00           H  
HETATM   33  H   UNK     1      45.240  21.528  53.504  1.00  0.00           H  
HETATM   34  H   UNK     1      43.937  21.528  52.174  1.00  0.00           H  
HETATM   35  H   UNK     1      47.107  14.961  52.126  1.00  0.00           H  
HETATM   36  H   UNK     1      45.223  14.662  52.116  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9    7   11   29   30                                       
CONECT   10   12    8   31                                            
CONECT   11    9   32   33   34                                       
CONECT   12   10   35   36                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-109 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      42.394  25.184  45.937  1.00  0.00           C  
HETATM    2  C   UNK     1      43.382  26.104  46.730  1.00  0.00           C  
HETATM    3  C   UNK     1      43.077  26.471  48.233  1.00  0.00           C  
HETATM    4  C   UNK     1      43.114  23.941  45.388  1.00  0.00           C  
HETATM    5  C   UNK     1      41.549  26.348  48.447  1.00  0.00           C  
HETATM    6  C   UNK     1      42.668  22.616  46.104  1.00  0.00           C  
HETATM    7  C   UNK     1      40.876  27.622  48.984  1.00  0.00           C  
HETATM    8  C   UNK     1      41.576  22.835  47.179  1.00  0.00           C  
HETATM    9  C   UNK     1      39.851  27.388  50.059  1.00  0.00           C  
HETATM   10  C   UNK     1      40.313  21.942  47.116  1.00  0.00           C  
HETATM   11  C   UNK     1      38.945  26.132  49.888  1.00  0.00           C  
HETATM   12  C   UNK     1      40.286  21.370  45.691  1.00  0.00           C  
HETATM   13  H   UNK     1      41.953  25.774  45.067  1.00  0.00           H  
HETATM   14  H   UNK     1      41.570  24.841  46.647  1.00  0.00           H  
HETATM   15  H   UNK     1      44.398  25.586  46.716  1.00  0.00           H  
HETATM   16  H   UNK     1      43.300  27.105  46.192  1.00  0.00           H  
HETATM   17  H   UNK     1      43.625  25.751  48.928  1.00  0.00           H  
HETATM   18  H   UNK     1      43.429  27.530  48.465  1.00  0.00           H  
HETATM   19  H   UNK     1      42.885  23.849  44.275  1.00  0.00           H  
HETATM   20  H   UNK     1      44.230  24.077  45.578  1.00  0.00           H  
HETATM   21  H   UNK     1      41.070  26.087  47.446  1.00  0.00           H  
HETATM   22  H   UNK     1      41.396  25.542  49.238  1.00  0.00           H  
HETATM   23  H   UNK     1      42.261  21.899  45.316  1.00  0.00           H  
HETATM   24  H   UNK     1      43.585  22.196  46.636  1.00  0.00           H  
HETATM   25  H   UNK     1      41.688  28.300  49.409  1.00  0.00           H  
HETATM   26  H   UNK     1      40.319  28.086  48.104  1.00  0.00           H  
HETATM   27  H   UNK     1      42.062  22.667  48.197  1.00  0.00           H  
HETATM   28  H   UNK     1      41.192  23.891  46.988  1.00  0.00           H  
HETATM   29  H   UNK     1      39.746  28.067  50.919  1.00  0.00           H  
HETATM   30  H   UNK     1      39.377  22.561  47.315  1.00  0.00           H  
HETATM   31  H   UNK     1      40.340  21.116  47.902  1.00  0.00           H  
HETATM   32  H   UNK     1      39.076  25.473  49.015  1.00  0.00           H  
HETATM   33  H   UNK     1      38.174  25.903  50.641  1.00  0.00           H  
HETATM   34  H   UNK     1      39.204  21.235  45.356  1.00  0.00           H  
HETATM   35  H   UNK     1      40.816  22.089  44.983  1.00  0.00           H  
HETATM   36  H   UNK     1      40.816  20.361  45.676  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9    7   11   29                                            
CONECT   10   12    8   30   31                                       
CONECT   11    9   32   33                                            
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-110 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      26.957  13.360  69.837  1.00  0.00           C  
HETATM    2  C   UNK     1      26.101  14.461  69.282  1.00  0.00           C  
HETATM    3  C   UNK     1      26.695  15.214  68.126  1.00  0.00           C  
HETATM    4  C   UNK     1      28.105  13.015  68.890  1.00  0.00           C  
HETATM    5  C   UNK     1      25.819  15.148  66.848  1.00  0.00           C  
HETATM    6  C   UNK     1      28.123  11.584  68.356  1.00  0.00           C  
HETATM    7  C   UNK     1      26.684  14.590  65.685  1.00  0.00           C  
HETATM    8  C   UNK     1      26.901  10.773  68.812  1.00  0.00           C  
HETATM    9  C   UNK     1      26.861  15.599  64.491  1.00  0.00           C  
HETATM   10  C   UNK     1      27.335   9.459  69.439  1.00  0.00           C  
HETATM   11  C   UNK     1      26.077  16.917  64.595  1.00  0.00           C  
HETATM   12  C   UNK     1      28.840   9.393  69.699  1.00  0.00           C  
HETATM   13  H   UNK     1      26.312  12.433  69.992  1.00  0.00           H  
HETATM   14  H   UNK     1      27.400  13.715  70.825  1.00  0.00           H  
HETATM   15  H   UNK     1      25.898  15.206  70.120  1.00  0.00           H  
HETATM   16  H   UNK     1      25.161  13.958  68.880  1.00  0.00           H  
HETATM   17  H   UNK     1      27.718  14.770  67.890  1.00  0.00           H  
HETATM   18  H   UNK     1      26.769  16.310  68.434  1.00  0.00           H  
HETATM   19  H   UNK     1      29.083  13.192  69.449  1.00  0.00           H  
HETATM   20  H   UNK     1      27.963  13.683  67.978  1.00  0.00           H  
HETATM   21  H   UNK     1      25.446  16.192  66.583  1.00  0.00           H  
HETATM   22  H   UNK     1      24.920  14.470  67.026  1.00  0.00           H  
HETATM   23  H   UNK     1      29.067  11.065  68.730  1.00  0.00           H  
HETATM   24  H   UNK     1      28.100  11.637  67.217  1.00  0.00           H  
HETATM   25  H   UNK     1      26.186  13.645  65.286  1.00  0.00           H  
HETATM   26  H   UNK     1      27.723  14.387  66.108  1.00  0.00           H  
HETATM   27  H   UNK     1      26.314  11.378  69.580  1.00  0.00           H  
HETATM   28  H   UNK     1      26.248  10.549  67.905  1.00  0.00           H  
HETATM   29  H   UNK     1      27.510  15.374  63.630  1.00  0.00           H  
HETATM   30  H   UNK     1      26.788   9.330  70.431  1.00  0.00           H  
HETATM   31  H   UNK     1      27.079   8.627  68.703  1.00  0.00           H  
HETATM   32  H   UNK     1      25.437  17.110  65.470  1.00  0.00           H  
HETATM   33  H   UNK     1      26.156  17.669  63.793  1.00  0.00           H  
HETATM   34  H   UNK     1      29.169   8.304  69.756  1.00  0.00           H  
HETATM   35  H   UNK     1      29.395   9.914  68.851  1.00  0.00           H  
HETATM   36  H   UNK     1      29.078   9.914  70.685  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9   11    7   29                                            
CONECT   10    8   12   30   31                                       
CONECT   11    9   32   33                                            
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-111 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      24.826  20.385  26.532  1.00  0.00           C  
HETATM    2  C   UNK     1      23.350  20.522  26.962  1.00  0.00           C  
HETATM    3  C   UNK     1      22.456  19.425  26.345  1.00  0.00           C  
HETATM    4  C   UNK     1      25.806  20.033  27.671  1.00  0.00           C  
HETATM    5  C   UNK     1      23.124  18.549  25.271  1.00  0.00           C  
HETATM    6  C   UNK     1      26.226  18.547  27.752  1.00  0.00           C  
HETATM    7  C   UNK     1      22.673  18.971  23.838  1.00  0.00           C  
HETATM    8  C   UNK     1      25.779  17.751  29.045  1.00  0.00           C  
HETATM    9  C   UNK     1      22.375  17.916  22.736  1.00  0.00           C  
HETATM   10  C   UNK     1      25.103  16.402  28.806  1.00  0.00           C  
HETATM   11  C   UNK     1      22.201  16.444  23.233  1.00  0.00           C  
HETATM   12  C   UNK     1      25.035  15.810  27.381  1.00  0.00           C  
HETATM   13  H   UNK     1      24.889  19.563  25.744  1.00  0.00           H  
HETATM   14  H   UNK     1      25.142  21.408  26.143  1.00  0.00           H  
HETATM   15  H   UNK     1      22.964  21.541  26.628  1.00  0.00           H  
HETATM   16  H   UNK     1      23.306  20.413  28.096  1.00  0.00           H  
HETATM   17  H   UNK     1      21.553  19.934  25.872  1.00  0.00           H  
HETATM   18  H   UNK     1      22.192  18.720  27.202  1.00  0.00           H  
HETATM   19  H   UNK     1      26.749  20.658  27.529  1.00  0.00           H  
HETATM   20  H   UNK     1      25.250  20.255  28.642  1.00  0.00           H  
HETATM   21  H   UNK     1      22.835  17.461  25.446  1.00  0.00           H  
HETATM   22  H   UNK     1      24.253  18.683  25.347  1.00  0.00           H  
HETATM   23  H   UNK     1      25.784  18.013  26.847  1.00  0.00           H  
HETATM   24  H   UNK     1      27.366  18.559  27.787  1.00  0.00           H  
HETATM   25  H   UNK     1      22.562  20.042  23.602  1.00  0.00           H  
HETATM   26  H   UNK     1      25.946  18.148  30.059  1.00  0.00           H  
HETATM   27  H   UNK     1      22.292  18.188  21.672  1.00  0.00           H  
HETATM   28  H   UNK     1      24.662  15.851  29.652  1.00  0.00           H  
HETATM   29  H   UNK     1      21.090  16.199  23.315  1.00  0.00           H  
HETATM   30  H   UNK     1      22.692  15.732  22.490  1.00  0.00           H  
HETATM   31  H   UNK     1      22.692  16.327  24.255  1.00  0.00           H  
HETATM   32  H   UNK     1      23.945  15.683  27.073  1.00  0.00           H  
HETATM   33  H   UNK     1      25.555  16.515  26.652  1.00  0.00           H  
HETATM   34  H   UNK     1      25.555  14.796  27.366  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25                                            
CONECT    8    6   10   26                                            
CONECT    9   11    7   27                                            
CONECT   10   12    8   28                                            
CONECT   11    9   29   30   31                                       
CONECT   12   10   32   33   34                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28   10                                                      
CONECT   29   11                                                      
CONECT   30   11                                                      
CONECT   31   11                                                      
CONECT   32   12                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-112 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      39.966   1.750  58.650  1.00  0.00           C  
HETATM    2  C   UNK     1      41.175   2.651  59.014  1.00  0.00           C  
HETATM    3  C   UNK     1      41.411   2.550  60.514  1.00  0.00           C  
HETATM    4  C   UNK     1      38.806   2.417  57.915  1.00  0.00           C  
HETATM    5  C   UNK     1      41.079   3.656  61.497  1.00  0.00           C  
HETATM    6  C   UNK     1      37.455   2.474  58.673  1.00  0.00           C  
HETATM    7  C   UNK     1      40.865   5.036  60.895  1.00  0.00           C  
HETATM    8  C   UNK     1      36.386   1.564  57.990  1.00  0.00           C  
HETATM    9  C   UNK     1      39.534   5.728  61.131  1.00  0.00           C  
HETATM   10  C   UNK     1      35.844   0.445  58.880  1.00  0.00           C  
HETATM   11  C   UNK     1      38.563   4.761  61.872  1.00  0.00           C  
HETATM   12  C   UNK     1      36.357   0.507  60.298  1.00  0.00           C  
HETATM   13  H   UNK     1      39.555   1.317  59.621  1.00  0.00           H  
HETATM   14  H   UNK     1      40.379   0.979  57.919  1.00  0.00           H  
HETATM   15  H   UNK     1      42.102   2.298  58.452  1.00  0.00           H  
HETATM   16  H   UNK     1      40.961   3.732  58.721  1.00  0.00           H  
HETATM   17  H   UNK     1      40.819   1.639  60.861  1.00  0.00           H  
HETATM   18  H   UNK     1      42.551   2.553  60.557  1.00  0.00           H  
HETATM   19  H   UNK     1      39.115   3.487  57.675  1.00  0.00           H  
HETATM   20  H   UNK     1      38.613   1.766  56.998  1.00  0.00           H  
HETATM   21  H   UNK     1      40.124   3.361  62.044  1.00  0.00           H  
HETATM   22  H   UNK     1      41.992   3.752  62.173  1.00  0.00           H  
HETATM   23  H   UNK     1      37.614   2.121  59.745  1.00  0.00           H  
HETATM   24  H   UNK     1      37.077   3.550  58.657  1.00  0.00           H  
HETATM   25  H   UNK     1      40.998   4.936  59.767  1.00  0.00           H  
HETATM   26  H   UNK     1      41.623   5.696  61.432  1.00  0.00           H  
HETATM   27  H   UNK     1      35.510   2.221  57.671  1.00  0.00           H  
HETATM   28  H   UNK     1      36.905   1.057  57.110  1.00  0.00           H  
HETATM   29  H   UNK     1      39.699   6.660  61.767  1.00  0.00           H  
HETATM   30  H   UNK     1      39.079   6.024  60.128  1.00  0.00           H  
HETATM   31  H   UNK     1      34.707   0.519  58.904  1.00  0.00           H  
HETATM   32  H   UNK     1      36.202  -0.542  58.436  1.00  0.00           H  
HETATM   33  H   UNK     1      38.856   3.682  61.649  1.00  0.00           H  
HETATM   34  H   UNK     1      38.626   4.946  62.995  1.00  0.00           H  
HETATM   35  H   UNK     1      37.496   4.946  61.515  1.00  0.00           H  
HETATM   36  H   UNK     1      36.502  -0.552  60.697  1.00  0.00           H  
HETATM   37  H   UNK     1      37.354   1.059  60.318  1.00  0.00           H  
HETATM   38  H   UNK     1      35.603   1.059  60.951  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9    7   11   29   30                                       
CONECT   10    8   12   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-113 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      41.229  13.693  51.482  1.00  0.00           C  
HETATM    2  C   UNK     1      41.319  14.355  52.910  1.00  0.00           C  
HETATM    3  C   UNK     1      40.050  15.166  53.183  1.00  0.00           C  
HETATM    4  C   UNK     1      39.798  13.581  50.807  1.00  0.00           C  
HETATM    5  C   UNK     1      40.480  16.526  53.870  1.00  0.00           C  
HETATM    6  C   UNK     1      39.608  14.391  49.591  1.00  0.00           C  
HETATM    7  C   UNK     1      41.916  16.662  54.233  1.00  0.00           C  
HETATM    8  C   UNK     1      40.951  14.897  49.006  1.00  0.00           C  
HETATM    9  C   UNK     1      42.769  17.746  53.475  1.00  0.00           C  
HETATM   10  C   UNK     1      40.970  14.550  47.500  1.00  0.00           C  
HETATM   11  C   UNK     1      41.787  18.623  52.648  1.00  0.00           C  
HETATM   12  C   UNK     1      39.609  14.193  46.838  1.00  0.00           C  
HETATM   13  H   UNK     1      41.647  12.636  51.570  1.00  0.00           H  
HETATM   14  H   UNK     1      41.813  14.397  50.801  1.00  0.00           H  
HETATM   15  H   UNK     1      41.425  13.540  53.699  1.00  0.00           H  
HETATM   16  H   UNK     1      42.224  15.047  52.949  1.00  0.00           H  
HETATM   17  H   UNK     1      39.510  15.381  52.203  1.00  0.00           H  
HETATM   18  H   UNK     1      39.346  14.583  53.864  1.00  0.00           H  
HETATM   19  H   UNK     1      39.021  13.910  51.574  1.00  0.00           H  
HETATM   20  H   UNK     1      39.688  12.494  50.482  1.00  0.00           H  
HETATM   21  H   UNK     1      40.223  17.373  53.151  1.00  0.00           H  
HETATM   22  H   UNK     1      39.914  16.557  54.859  1.00  0.00           H  
HETATM   23  H   UNK     1      38.957  15.291  49.848  1.00  0.00           H  
HETATM   24  H   UNK     1      39.113  13.729  48.806  1.00  0.00           H  
HETATM   25  H   UNK     1      42.409  15.651  54.048  1.00  0.00           H  
HETATM   26  H   UNK     1      41.904  17.014  55.317  1.00  0.00           H  
HETATM   27  H   UNK     1      41.822  14.385  49.534  1.00  0.00           H  
HETATM   28  H   UNK     1      41.052  16.023  49.157  1.00  0.00           H  
HETATM   29  H   UNK     1      43.515  17.237  52.779  1.00  0.00           H  
HETATM   30  H   UNK     1      43.351  18.388  54.215  1.00  0.00           H  
HETATM   31  H   UNK     1      41.907  14.554  46.921  1.00  0.00           H  
HETATM   32  H   UNK     1      41.083  17.950  52.055  1.00  0.00           H  
HETATM   33  H   UNK     1      41.179  19.281  53.353  1.00  0.00           H  
HETATM   34  H   UNK     1      42.378  19.280  51.929  1.00  0.00           H  
HETATM   35  H   UNK     1      38.687  14.196  47.439  1.00  0.00           H  
HETATM   36  H   UNK     1      39.568  13.938  45.767  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10   12    8   31                                            
CONECT   11    9   32   33   34                                       
CONECT   12   10   35   36                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-114 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      18.112  35.928  47.179  1.00  0.00           C  
HETATM    2  C   UNK     1      18.519  34.468  46.978  1.00  0.00           C  
HETATM    3  C   UNK     1      20.034  34.218  46.971  1.00  0.00           C  
HETATM    4  C   UNK     1      19.227  36.832  47.795  1.00  0.00           C  
HETATM    5  C   UNK     1      20.781  34.062  45.622  1.00  0.00           C  
HETATM    6  C   UNK     1      19.846  37.959  46.975  1.00  0.00           C  
HETATM    7  C   UNK     1      19.758  33.897  44.459  1.00  0.00           C  
HETATM    8  C   UNK     1      19.061  38.283  45.703  1.00  0.00           C  
HETATM    9  C   UNK     1      20.021  34.865  43.236  1.00  0.00           C  
HETATM   10  C   UNK     1      18.276  39.604  45.623  1.00  0.00           C  
HETATM   11  C   UNK     1      21.217  35.882  43.438  1.00  0.00           C  
HETATM   12  C   UNK     1      18.396  40.542  46.890  1.00  0.00           C  
HETATM   13  H   UNK     1      17.823  36.360  46.164  1.00  0.00           H  
HETATM   14  H   UNK     1      17.248  35.924  47.924  1.00  0.00           H  
HETATM   15  H   UNK     1      18.096  34.116  45.979  1.00  0.00           H  
HETATM   16  H   UNK     1      18.102  33.892  47.869  1.00  0.00           H  
HETATM   17  H   UNK     1      20.213  33.260  47.561  1.00  0.00           H  
HETATM   18  H   UNK     1      20.463  35.183  47.402  1.00  0.00           H  
HETATM   19  H   UNK     1      20.081  36.139  48.096  1.00  0.00           H  
HETATM   20  H   UNK     1      18.679  37.388  48.625  1.00  0.00           H  
HETATM   21  H   UNK     1      21.453  33.142  45.667  1.00  0.00           H  
HETATM   22  H   UNK     1      21.412  34.993  45.435  1.00  0.00           H  
HETATM   23  H   UNK     1      20.903  37.652  46.679  1.00  0.00           H  
HETATM   24  H   UNK     1      19.835  38.895  47.625  1.00  0.00           H  
HETATM   25  H   UNK     1      18.714  34.107  44.866  1.00  0.00           H  
HETATM   26  H   UNK     1      19.869  32.832  44.068  1.00  0.00           H  
HETATM   27  H   UNK     1      19.058  37.580  44.855  1.00  0.00           H  
HETATM   28  H   UNK     1      19.070  35.467  43.051  1.00  0.00           H  
HETATM   29  H   UNK     1      20.311  34.200  42.357  1.00  0.00           H  
HETATM   30  H   UNK     1      17.672  39.878  44.743  1.00  0.00           H  
HETATM   31  H   UNK     1      22.185  35.304  43.601  1.00  0.00           H  
HETATM   32  H   UNK     1      21.318  36.538  42.511  1.00  0.00           H  
HETATM   33  H   UNK     1      21.008  36.538  44.347  1.00  0.00           H  
HETATM   34  H   UNK     1      17.353  40.816  47.260  1.00  0.00           H  
HETATM   35  H   UNK     1      18.960  39.994  47.715  1.00  0.00           H  
HETATM   36  H   UNK     1      18.960  41.491  46.607  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8   10    6   27                                            
CONECT    9   11    7   28   29                                       
CONECT   10    8   12   30                                            
CONECT   11    9   31   32   33                                       
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    9                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-115 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      34.597  25.280  38.565  1.00  0.00           C  
HETATM    2  C   UNK     1      34.060  26.565  37.873  1.00  0.00           C  
HETATM    3  C   UNK     1      35.161  27.204  37.030  1.00  0.00           C  
HETATM    4  C   UNK     1      33.508  24.417  39.228  1.00  0.00           C  
HETATM    5  C   UNK     1      36.170  26.150  36.547  1.00  0.00           C  
HETATM    6  C   UNK     1      32.097  24.638  38.667  1.00  0.00           C  
HETATM    7  C   UNK     1      36.306  26.025  35.002  1.00  0.00           C  
HETATM    8  C   UNK     1      31.033  24.607  39.767  1.00  0.00           C  
HETATM    9  C   UNK     1      37.716  26.319  34.382  1.00  0.00           C  
HETATM   10  C   UNK     1      29.778  23.719  39.455  1.00  0.00           C  
HETATM   11  C   UNK     1      37.814  27.607  33.509  1.00  0.00           C  
HETATM   12  C   UNK     1      29.283  22.853  40.596  1.00  0.00           C  
HETATM   13  H   UNK     1      35.127  24.646  37.780  1.00  0.00           H  
HETATM   14  H   UNK     1      35.294  25.625  39.399  1.00  0.00           H  
HETATM   15  H   UNK     1      33.715  27.305  38.668  1.00  0.00           H  
HETATM   16  H   UNK     1      33.184  26.287  37.198  1.00  0.00           H  
HETATM   17  H   UNK     1      35.707  27.982  37.659  1.00  0.00           H  
HETATM   18  H   UNK     1      34.682  27.691  36.117  1.00  0.00           H  
HETATM   19  H   UNK     1      33.784  23.321  39.081  1.00  0.00           H  
HETATM   20  H   UNK     1      33.474  24.723  40.326  1.00  0.00           H  
HETATM   21  H   UNK     1      35.846  25.137  36.956  1.00  0.00           H  
HETATM   22  H   UNK     1      37.190  26.489  36.928  1.00  0.00           H  
HETATM   23  H   UNK     1      32.061  25.652  38.147  1.00  0.00           H  
HETATM   24  H   UNK     1      31.872  23.793  37.935  1.00  0.00           H  
HETATM   25  H   UNK     1      35.565  26.753  34.532  1.00  0.00           H  
HETATM   26  H   UNK     1      36.109  24.925  34.777  1.00  0.00           H  
HETATM   27  H   UNK     1      31.520  24.209  40.718  1.00  0.00           H  
HETATM   28  H   UNK     1      30.649  25.676  39.867  1.00  0.00           H  
HETATM   29  H   UNK     1      38.581  25.658  34.551  1.00  0.00           H  
HETATM   30  H   UNK     1      29.287  23.725  38.468  1.00  0.00           H  
HETATM   31  H   UNK     1      36.926  28.243  33.363  1.00  0.00           H  
HETATM   32  H   UNK     1      38.771  27.882  33.038  1.00  0.00           H  
HETATM   33  H   UNK     1      29.801  22.874  41.568  1.00  0.00           H  
HETATM   34  H   UNK     1      28.407  22.202  40.453  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9   11    7   29                                            
CONECT   10    8   12   30                                            
CONECT   11    9   31   32                                            
CONECT   12   10   33   34                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-116 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      22.014  18.003  50.607  1.00  0.00           C  
HETATM    2  C   UNK     1      21.093  17.935  51.877  1.00  0.00           C  
HETATM    3  C   UNK     1      20.578  19.160  52.583  1.00  0.00           C  
HETATM    4  C   UNK     1      22.324  19.410  50.144  1.00  0.00           C  
HETATM    5  C   UNK     1      19.051  19.100  52.822  1.00  0.00           C  
HETATM    6  C   UNK     1      22.109  19.596  48.652  1.00  0.00           C  
HETATM    7  C   UNK     1      18.358  17.922  52.256  1.00  0.00           C  
HETATM    8  C   UNK     1      22.642  18.386  47.830  1.00  0.00           C  
HETATM    9  C   UNK     1      17.593  17.114  53.316  1.00  0.00           C  
HETATM   10  C   UNK     1      21.533  17.739  46.983  1.00  0.00           C  
HETATM   11  C   UNK     1      17.858  17.489  54.778  1.00  0.00           C  
HETATM   12  C   UNK     1      21.905  17.359  45.576  1.00  0.00           C  
HETATM   13  H   UNK     1      21.491  17.454  49.756  1.00  0.00           H  
HETATM   14  H   UNK     1      23.008  17.525  50.895  1.00  0.00           H  
HETATM   15  H   UNK     1      20.172  17.341  51.565  1.00  0.00           H  
HETATM   16  H   UNK     1      21.809  17.508  52.654  1.00  0.00           H  
HETATM   17  H   UNK     1      21.103  19.252  53.590  1.00  0.00           H  
HETATM   18  H   UNK     1      20.792  20.062  51.919  1.00  0.00           H  
HETATM   19  H   UNK     1      23.414  19.642  50.387  1.00  0.00           H  
HETATM   20  H   UNK     1      21.612  20.117  50.686  1.00  0.00           H  
HETATM   21  H   UNK     1      18.588  20.034  52.360  1.00  0.00           H  
HETATM   22  H   UNK     1      18.916  19.027  53.951  1.00  0.00           H  
HETATM   23  H   UNK     1      22.655  20.538  48.316  1.00  0.00           H  
HETATM   24  H   UNK     1      20.987  19.680  48.467  1.00  0.00           H  
HETATM   25  H   UNK     1      17.617  18.279  51.467  1.00  0.00           H  
HETATM   26  H   UNK     1      19.153  17.237  51.812  1.00  0.00           H  
HETATM   27  H   UNK     1      23.060  17.606  48.548  1.00  0.00           H  
HETATM   28  H   UNK     1      23.451  18.766  47.122  1.00  0.00           H  
HETATM   29  H   UNK     1      16.893  16.309  53.040  1.00  0.00           H  
HETATM   30  H   UNK     1      20.522  17.563  47.385  1.00  0.00           H  
HETATM   31  H   UNK     1      18.565  18.299  55.019  1.00  0.00           H  
HETATM   32  H   UNK     1      17.342  16.949  55.587  1.00  0.00           H  
HETATM   33  H   UNK     1      22.924  17.548  45.205  1.00  0.00           H  
HETATM   34  H   UNK     1      21.157  16.891  44.916  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9    7   11   29                                            
CONECT   10   12    8   30                                            
CONECT   11    9   31   32                                            
CONECT   12   10   33   34                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-117 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      32.183  39.595  58.090  1.00  0.00           C  
HETATM    2  C   UNK     1      32.478  39.293  56.615  1.00  0.00           C  
HETATM    3  C   UNK     1      33.900  39.646  56.180  1.00  0.00           C  
HETATM    4  C   UNK     1      33.371  40.091  58.943  1.00  0.00           C  
HETATM    5  C   UNK     1      34.726  38.662  55.333  1.00  0.00           C  
HETATM    6  C   UNK     1      34.016  39.066  59.868  1.00  0.00           C  
HETATM    7  C   UNK     1      34.063  37.272  55.038  1.00  0.00           C  
HETATM    8  C   UNK     1      33.272  37.763  59.927  1.00  0.00           C  
HETATM    9  C   UNK     1      35.010  36.155  55.522  1.00  0.00           C  
HETATM   10  C   UNK     1      32.626  37.470  61.253  1.00  0.00           C  
HETATM   11  C   UNK     1      36.131  36.724  56.478  1.00  0.00           C  
HETATM   12  C   UNK     1      33.027  36.100  61.814  1.00  0.00           C  
HETATM   13  H   UNK     1      31.374  40.398  58.124  1.00  0.00           H  
HETATM   14  H   UNK     1      31.880  38.597  58.548  1.00  0.00           H  
HETATM   15  H   UNK     1      31.748  39.890  55.974  1.00  0.00           H  
HETATM   16  H   UNK     1      32.362  38.167  56.480  1.00  0.00           H  
HETATM   17  H   UNK     1      34.337  40.613  56.475  1.00  0.00           H  
HETATM   18  H   UNK     1      34.176  40.469  58.230  1.00  0.00           H  
HETATM   19  H   UNK     1      32.937  40.889  59.632  1.00  0.00           H  
HETATM   20  H   UNK     1      35.728  38.920  54.954  1.00  0.00           H  
HETATM   21  H   UNK     1      35.074  38.862  59.498  1.00  0.00           H  
HETATM   22  H   UNK     1      34.003  39.508  60.919  1.00  0.00           H  
HETATM   23  H   UNK     1      33.069  37.198  55.591  1.00  0.00           H  
HETATM   24  H   UNK     1      33.876  37.163  53.919  1.00  0.00           H  
HETATM   25  H   UNK     1      32.457  37.783  59.130  1.00  0.00           H  
HETATM   26  H   UNK     1      34.045  36.943  59.756  1.00  0.00           H  
HETATM   27  H   UNK     1      34.402  35.373  56.087  1.00  0.00           H  
HETATM   28  H   UNK     1      35.515  35.694  54.610  1.00  0.00           H  
HETATM   29  H   UNK     1      32.938  38.275  61.997  1.00  0.00           H  
HETATM   30  H   UNK     1      31.497  37.460  61.092  1.00  0.00           H  
HETATM   31  H   UNK     1      36.696  35.858  56.959  1.00  0.00           H  
HETATM   32  H   UNK     1      36.858  37.362  55.874  1.00  0.00           H  
HETATM   33  H   UNK     1      35.650  37.362  57.291  1.00  0.00           H  
HETATM   34  H   UNK     1      32.089  35.500  62.060  1.00  0.00           H  
HETATM   35  H   UNK     1      33.645  35.538  61.038  1.00  0.00           H  
HETATM   36  H   UNK     1      33.644  36.244  62.761  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17                                            
CONECT    4    1    6   18   19                                       
CONECT    5    7    3   20                                            
CONECT    6    4    8   21   22                                       
CONECT    7    5    9   23   24                                       
CONECT    8    6   10   25   26                                       
CONECT    9    7   11   27   28                                       
CONECT   10    8   12   29   30                                       
CONECT   11    9   31   32   33                                       
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    4                                                      
CONECT   19    4                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-118 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      44.843  23.499  27.379  1.00  0.00           C  
HETATM    2  C   UNK     1      44.790  24.838  26.584  1.00  0.00           C  
HETATM    3  C   UNK     1      45.470  26.077  27.198  1.00  0.00           C  
HETATM    4  C   UNK     1      45.711  23.555  28.673  1.00  0.00           C  
HETATM    5  C   UNK     1      46.495  26.720  26.174  1.00  0.00           C  
HETATM    6  C   UNK     1      47.056  22.863  28.693  1.00  0.00           C  
HETATM    7  C   UNK     1      46.349  26.239  24.721  1.00  0.00           C  
HETATM    8  C   UNK     1      47.568  22.387  27.348  1.00  0.00           C  
HETATM    9  C   UNK     1      46.234  27.377  23.732  1.00  0.00           C  
HETATM   10  C   UNK     1      49.085  22.661  26.980  1.00  0.00           C  
HETATM   11  C   UNK     1      45.049  27.310  22.844  1.00  0.00           C  
HETATM   12  C   UNK     1      49.916  22.441  28.277  1.00  0.00           C  
HETATM   13  H   UNK     1      43.779  23.217  27.674  1.00  0.00           H  
HETATM   14  H   UNK     1      45.331  22.731  26.692  1.00  0.00           H  
HETATM   15  H   UNK     1      43.691  25.097  26.431  1.00  0.00           H  
HETATM   16  H   UNK     1      45.389  24.628  25.637  1.00  0.00           H  
HETATM   17  H   UNK     1      46.029  25.768  28.143  1.00  0.00           H  
HETATM   18  H   UNK     1      44.669  26.849  27.448  1.00  0.00           H  
HETATM   19  H   UNK     1      45.348  24.092  29.564  1.00  0.00           H  
HETATM   20  H   UNK     1      47.550  26.470  26.525  1.00  0.00           H  
HETATM   21  H   UNK     1      46.276  27.839  26.163  1.00  0.00           H  
HETATM   22  H   UNK     1      47.625  22.714  29.624  1.00  0.00           H  
HETATM   23  H   UNK     1      45.412  25.594  24.644  1.00  0.00           H  
HETATM   24  H   UNK     1      47.290  25.652  24.459  1.00  0.00           H  
HETATM   25  H   UNK     1      46.931  22.890  26.548  1.00  0.00           H  
HETATM   26  H   UNK     1      47.495  21.251  27.406  1.00  0.00           H  
HETATM   27  H   UNK     1      47.168  27.375  23.079  1.00  0.00           H  
HETATM   28  H   UNK     1      46.120  28.328  24.349  1.00  0.00           H  
HETATM   29  H   UNK     1      49.427  21.938  26.168  1.00  0.00           H  
HETATM   30  H   UNK     1      49.222  23.722  26.584  1.00  0.00           H  
HETATM   31  H   UNK     1      44.784  26.219  22.646  1.00  0.00           H  
HETATM   32  H   UNK     1      44.168  27.830  23.347  1.00  0.00           H  
HETATM   33  H   UNK     1      45.285  27.829  21.857  1.00  0.00           H  
HETATM   34  H   UNK     1      50.038  21.323  28.466  1.00  0.00           H  
HETATM   35  H   UNK     1      50.944  22.919  28.155  1.00  0.00           H  
HETATM   36  H   UNK     1      49.377  22.919  29.160  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19                                            
CONECT    5    7    3   20   21                                       
CONECT    6    8    4   22                                            
CONECT    7    9    5   23   24                                       
CONECT    8   10    6   25   26                                       
CONECT    9   11    7   27   28                                       
CONECT   10    8   12   29   30                                       
CONECT   11    9   31   32   33                                       
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    5                                                      
CONECT   21    5                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-119 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      28.336  30.407  67.764  1.00  0.00           C  
HETATM    2  C   UNK     1      28.984  30.135  69.159  1.00  0.00           C  
HETATM    3  C   UNK     1      29.062  31.286  70.203  1.00  0.00           C  
HETATM    4  C   UNK     1      26.948  29.823  67.556  1.00  0.00           C  
HETATM    5  C   UNK     1      28.376  30.778  71.532  1.00  0.00           C  
HETATM    6  C   UNK     1      26.849  29.004  66.264  1.00  0.00           C  
HETATM    7  C   UNK     1      29.411  30.421  72.685  1.00  0.00           C  
HETATM    8  C   UNK     1      25.837  29.607  65.242  1.00  0.00           C  
HETATM    9  C   UNK     1      29.548  28.942  73.183  1.00  0.00           C  
HETATM   10  C   UNK     1      26.226  29.739  63.760  1.00  0.00           C  
HETATM   11  C   UNK     1      28.638  27.953  72.466  1.00  0.00           C  
HETATM   12  C   UNK     1      27.704  29.638  63.647  1.00  0.00           C  
HETATM   13  H   UNK     1      29.023  29.967  66.967  1.00  0.00           H  
HETATM   14  H   UNK     1      28.211  31.538  67.695  1.00  0.00           H  
HETATM   15  H   UNK     1      28.391  29.289  69.641  1.00  0.00           H  
HETATM   16  H   UNK     1      30.076  29.923  68.911  1.00  0.00           H  
HETATM   17  H   UNK     1      30.152  31.551  70.407  1.00  0.00           H  
HETATM   18  H   UNK     1      28.533  32.216  69.812  1.00  0.00           H  
HETATM   19  H   UNK     1      26.195  30.678  67.506  1.00  0.00           H  
HETATM   20  H   UNK     1      26.728  29.125  68.429  1.00  0.00           H  
HETATM   21  H   UNK     1      27.679  31.596  71.913  1.00  0.00           H  
HETATM   22  H   UNK     1      27.816  29.819  71.275  1.00  0.00           H  
HETATM   23  H   UNK     1      26.513  27.947  66.528  1.00  0.00           H  
HETATM   24  H   UNK     1      27.878  29.012  65.774  1.00  0.00           H  
HETATM   25  H   UNK     1      30.440  30.740  72.313  1.00  0.00           H  
HETATM   26  H   UNK     1      28.990  30.967  73.593  1.00  0.00           H  
HETATM   27  H   UNK     1      25.583  30.656  65.609  1.00  0.00           H  
HETATM   28  H   UNK     1      24.995  28.839  65.223  1.00  0.00           H  
HETATM   29  H   UNK     1      29.298  28.915  74.295  1.00  0.00           H  
HETATM   30  H   UNK     1      30.619  28.620  72.962  1.00  0.00           H  
HETATM   31  H   UNK     1      25.878  30.748  63.360  1.00  0.00           H  
HETATM   32  H   UNK     1      25.731  28.911  63.152  1.00  0.00           H  
HETATM   33  H   UNK     1      27.548  28.225  72.663  1.00  0.00           H  
HETATM   34  H   UNK     1      28.842  27.993  71.345  1.00  0.00           H  
HETATM   35  H   UNK     1      28.842  26.900  72.852  1.00  0.00           H  
HETATM   36  H   UNK     1      28.009  28.540  63.623  1.00  0.00           H  
HETATM   37  H   UNK     1      28.047  30.148  62.687  1.00  0.00           H  
HETATM   38  H   UNK     1      28.189  30.148  64.543  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10   12    8   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-120 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      38.213   0.504  26.918  1.00  0.00           C  
HETATM    2  C   UNK     1      37.674   1.926  26.941  1.00  0.00           C  
HETATM    3  C   UNK     1      37.087   2.559  25.689  1.00  0.00           C  
HETATM    4  C   UNK     1      39.657   0.260  27.332  1.00  0.00           C  
HETATM    5  C   UNK     1      35.548   2.688  25.756  1.00  0.00           C  
HETATM    6  C   UNK     1      40.439  -0.418  26.127  1.00  0.00           C  
HETATM    7  C   UNK     1      34.953   2.040  26.972  1.00  0.00           C  
HETATM    8  C   UNK     1      41.035  -1.835  26.235  1.00  0.00           C  
HETATM    9  C   UNK     1      34.047   0.772  26.680  1.00  0.00           C  
HETATM   10  C   UNK     1      40.288  -2.787  25.342  1.00  0.00           C  
HETATM   11  C   UNK     1      34.063   0.368  25.213  1.00  0.00           C  
HETATM   12  C   UNK     1      39.309  -2.049  24.408  1.00  0.00           C  
HETATM   13  H   UNK     1      37.556  -0.115  27.615  1.00  0.00           H  
HETATM   14  H   UNK     1      38.191   0.218  25.815  1.00  0.00           H  
HETATM   15  H   UNK     1      38.538   2.595  27.268  1.00  0.00           H  
HETATM   16  H   UNK     1      36.770   1.843  27.630  1.00  0.00           H  
HETATM   17  H   UNK     1      37.360   1.912  24.790  1.00  0.00           H  
HETATM   18  H   UNK     1      37.518   3.610  25.596  1.00  0.00           H  
HETATM   19  H   UNK     1      39.682  -0.430  28.239  1.00  0.00           H  
HETATM   20  H   UNK     1      40.151   1.252  27.599  1.00  0.00           H  
HETATM   21  H   UNK     1      35.278   3.795  25.766  1.00  0.00           H  
HETATM   22  H   UNK     1      35.123   2.151  24.844  1.00  0.00           H  
HETATM   23  H   UNK     1      41.309   0.277  25.881  1.00  0.00           H  
HETATM   24  H   UNK     1      39.612  -0.564  25.357  1.00  0.00           H  
HETATM   25  H   UNK     1      35.807   1.716  27.654  1.00  0.00           H  
HETATM   26  H   UNK     1      34.267   2.819  27.445  1.00  0.00           H  
HETATM   27  H   UNK     1      40.959  -2.193  27.315  1.00  0.00           H  
HETATM   28  H   UNK     1      42.128  -1.802  25.910  1.00  0.00           H  
HETATM   29  H   UNK     1      32.974   1.012  26.981  1.00  0.00           H  
HETATM   30  H   UNK     1      34.468  -0.100  27.283  1.00  0.00           H  
HETATM   31  H   UNK     1      39.699  -3.516  25.991  1.00  0.00           H  
HETATM   32  H   UNK     1      41.049  -3.335  24.695  1.00  0.00           H  
HETATM   33  H   UNK     1      32.993   0.264  24.835  1.00  0.00           H  
HETATM   34  H   UNK     1      34.605   1.166  24.605  1.00  0.00           H  
HETATM   35  H   UNK     1      34.605  -0.629  25.100  1.00  0.00           H  
HETATM   36  H   UNK     1      38.695  -2.810  23.822  1.00  0.00           H  
HETATM   37  H   UNK     1      38.611  -1.395  25.029  1.00  0.00           H  
HETATM   38  H   UNK     1      39.897  -1.395  23.682  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10   12    8   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-121 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      33.694  10.126  50.416  1.00  0.00           C  
HETATM    2  C   UNK     1      34.287  11.522  50.283  1.00  0.00           C  
HETATM    3  C   UNK     1      35.345  11.778  49.169  1.00  0.00           C  
HETATM    4  C   UNK     1      33.929   9.225  49.221  1.00  0.00           C  
HETATM    5  C   UNK     1      34.989  12.898  48.241  1.00  0.00           C  
HETATM    6  C   UNK     1      34.447   7.818  49.596  1.00  0.00           C  
HETATM    7  C   UNK     1      33.539  13.468  48.346  1.00  0.00           C  
HETATM    8  C   UNK     1      34.862   7.592  51.062  1.00  0.00           C  
HETATM    9  C   UNK     1      33.480  15.000  48.653  1.00  0.00           C  
HETATM   10  C   UNK     1      36.351   7.114  51.181  1.00  0.00           C  
HETATM   11  C   UNK     1      34.893  15.530  48.809  1.00  0.00           C  
HETATM   12  C   UNK     1      37.404   8.115  51.830  1.00  0.00           C  
HETATM   13  H   UNK     1      32.569  10.230  50.566  1.00  0.00           H  
HETATM   14  H   UNK     1      34.219   9.634  51.300  1.00  0.00           H  
HETATM   15  H   UNK     1      34.781  11.773  51.280  1.00  0.00           H  
HETATM   16  H   UNK     1      33.402  12.173  49.982  1.00  0.00           H  
HETATM   17  H   UNK     1      35.457  10.825  48.554  1.00  0.00           H  
HETATM   18  H   UNK     1      36.312  12.077  49.693  1.00  0.00           H  
HETATM   19  H   UNK     1      34.698   9.722  48.542  1.00  0.00           H  
HETATM   20  H   UNK     1      32.922   9.083  48.708  1.00  0.00           H  
HETATM   21  H   UNK     1      35.134  12.522  47.175  1.00  0.00           H  
HETATM   22  H   UNK     1      35.671  13.761  48.541  1.00  0.00           H  
HETATM   23  H   UNK     1      33.621   7.072  49.354  1.00  0.00           H  
HETATM   24  H   UNK     1      35.406   7.686  48.994  1.00  0.00           H  
HETATM   25  H   UNK     1      33.007  13.280  47.356  1.00  0.00           H  
HETATM   26  H   UNK     1      33.039  12.936  49.221  1.00  0.00           H  
HETATM   27  H   UNK     1      34.742   8.571  51.634  1.00  0.00           H  
HETATM   28  H   UNK     1      34.193   6.778  51.498  1.00  0.00           H  
HETATM   29  H   UNK     1      32.961  15.542  47.795  1.00  0.00           H  
HETATM   30  H   UNK     1      32.895  15.177  49.616  1.00  0.00           H  
HETATM   31  H   UNK     1      36.658   6.117  50.827  1.00  0.00           H  
HETATM   32  H   UNK     1      35.620  14.656  48.889  1.00  0.00           H  
HETATM   33  H   UNK     1      35.162  16.167  47.902  1.00  0.00           H  
HETATM   34  H   UNK     1      34.958  16.166  49.753  1.00  0.00           H  
HETATM   35  H   UNK     1      37.078   9.108  52.178  1.00  0.00           H  
HETATM   36  H   UNK     1      38.459   7.816  51.931  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9    7   11   29   30                                       
CONECT   10    8   12   31                                            
CONECT   11    9   32   33   34                                       
CONECT   12   10   35   36                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-122 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      36.735  39.285  34.599  1.00  0.00           C  
HETATM    2  C   UNK     1      35.529  38.977  33.705  1.00  0.00           C  
HETATM    3  C   UNK     1      35.790  38.713  32.218  1.00  0.00           C  
HETATM    4  C   UNK     1      37.155  38.254  35.679  1.00  0.00           C  
HETATM    5  C   UNK     1      37.353  38.628  31.885  1.00  0.00           C  
HETATM    6  C   UNK     1      35.894  37.595  36.183  1.00  0.00           C  
HETATM    7  C   UNK     1      37.711  37.366  31.011  1.00  0.00           C  
HETATM    8  C   UNK     1      35.572  37.779  37.709  1.00  0.00           C  
HETATM    9  C   UNK     1      38.746  36.393  31.528  1.00  0.00           C  
HETATM   10  C   UNK     1      36.481  38.668  38.622  1.00  0.00           C  
HETATM   11  C   UNK     1      39.392  36.864  32.845  1.00  0.00           C  
HETATM   12  C   UNK     1      37.278  37.822  39.637  1.00  0.00           C  
HETATM   13  H   UNK     1      37.631  39.431  33.910  1.00  0.00           H  
HETATM   14  H   UNK     1      36.402  40.193  35.203  1.00  0.00           H  
HETATM   15  H   UNK     1      34.820  39.867  33.773  1.00  0.00           H  
HETATM   16  H   UNK     1      35.121  37.991  34.105  1.00  0.00           H  
HETATM   17  H   UNK     1      35.330  39.559  31.609  1.00  0.00           H  
HETATM   18  H   UNK     1      35.320  37.709  31.953  1.00  0.00           H  
HETATM   19  H   UNK     1      37.849  37.473  35.224  1.00  0.00           H  
HETATM   20  H   UNK     1      37.711  38.767  36.532  1.00  0.00           H  
HETATM   21  H   UNK     1      37.934  38.572  32.864  1.00  0.00           H  
HETATM   22  H   UNK     1      37.632  39.557  31.287  1.00  0.00           H  
HETATM   23  H   UNK     1      35.235  37.017  35.516  1.00  0.00           H  
HETATM   24  H   UNK     1      38.086  37.751  30.006  1.00  0.00           H  
HETATM   25  H   UNK     1      36.746  36.759  30.994  1.00  0.00           H  
HETATM   26  H   UNK     1      34.694  37.275  38.143  1.00  0.00           H  
HETATM   27  H   UNK     1      38.243  35.386  31.707  1.00  0.00           H  
HETATM   28  H   UNK     1      39.571  36.316  30.745  1.00  0.00           H  
HETATM   29  H   UNK     1      37.213  39.243  37.965  1.00  0.00           H  
HETATM   30  H   UNK     1      35.807  39.379  39.206  1.00  0.00           H  
HETATM   31  H   UNK     1      39.697  35.957  33.465  1.00  0.00           H  
HETATM   32  H   UNK     1      40.315  37.492  32.612  1.00  0.00           H  
HETATM   33  H   UNK     1      38.643  37.492  33.432  1.00  0.00           H  
HETATM   34  H   UNK     1      36.555  37.258  40.314  1.00  0.00           H  
HETATM   35  H   UNK     1      37.935  37.077  39.078  1.00  0.00           H  
HETATM   36  H   UNK     1      37.934  38.507  40.270  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23                                            
CONECT    7    9    5   24   25                                       
CONECT    8    6   10   26                                            
CONECT    9    7   11   27   28                                       
CONECT   10    8   12   29   30                                       
CONECT   11    9   31   32   33                                       
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    7                                                      
CONECT   25    7                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-123 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      10.787  44.326  39.041  1.00  0.00           C  
HETATM    2  C   UNK     1      11.063  45.645  38.273  1.00  0.00           C  
HETATM    3  C   UNK     1      12.514  46.052  37.911  1.00  0.00           C  
HETATM    4  C   UNK     1      11.953  43.610  39.791  1.00  0.00           C  
HETATM    5  C   UNK     1      12.933  47.524  38.299  1.00  0.00           C  
HETATM    6  C   UNK     1      12.146  42.227  39.152  1.00  0.00           C  
HETATM    7  C   UNK     1      11.819  48.381  38.948  1.00  0.00           C  
HETATM    8  C   UNK     1      11.049  41.666  38.260  1.00  0.00           C  
HETATM    9  C   UNK     1      12.102  48.730  40.414  1.00  0.00           C  
HETATM   10  C   UNK     1      10.585  40.299  38.764  1.00  0.00           C  
HETATM   11  C   UNK     1      13.553  48.419  40.909  1.00  0.00           C  
HETATM   12  C   UNK     1      11.441  39.695  39.959  1.00  0.00           C  
HETATM   13  H   UNK     1       9.986  44.557  39.818  1.00  0.00           H  
HETATM   14  H   UNK     1      10.513  43.590  38.214  1.00  0.00           H  
HETATM   15  H   UNK     1      10.635  46.489  38.908  1.00  0.00           H  
HETATM   16  H   UNK     1      10.586  45.456  37.255  1.00  0.00           H  
HETATM   17  H   UNK     1      13.210  45.357  37.414  1.00  0.00           H  
HETATM   18  H   UNK     1      12.910  44.220  39.692  1.00  0.00           H  
HETATM   19  H   UNK     1      11.706  43.505  40.899  1.00  0.00           H  
HETATM   20  H   UNK     1      13.948  47.913  38.121  1.00  0.00           H  
HETATM   21  H   UNK     1      12.296  41.484  40.003  1.00  0.00           H  
HETATM   22  H   UNK     1      13.026  42.374  38.442  1.00  0.00           H  
HETATM   23  H   UNK     1      11.719  49.351  38.357  1.00  0.00           H  
HETATM   24  H   UNK     1      10.861  47.765  38.925  1.00  0.00           H  
HETATM   25  H   UNK     1      11.450  41.557  37.198  1.00  0.00           H  
HETATM   26  H   UNK     1      10.162  42.383  38.277  1.00  0.00           H  
HETATM   27  H   UNK     1      11.337  49.170  41.072  1.00  0.00           H  
HETATM   28  H   UNK     1       9.720  39.772  38.331  1.00  0.00           H  
HETATM   29  H   UNK     1      14.289  47.979  40.217  1.00  0.00           H  
HETATM   30  H   UNK     1      13.839  48.639  41.949  1.00  0.00           H  
HETATM   31  H   UNK     1      12.298  40.258  40.362  1.00  0.00           H  
HETATM   32  H   UNK     1      11.178  38.714  40.384  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    2    5   17                                            
CONECT    4    1    6   18   19                                       
CONECT    5    3    7   20                                            
CONECT    6    8    4   21   22                                       
CONECT    7    5    9   23   24                                       
CONECT    8   10    6   25   26                                       
CONECT    9    7   11   27                                            
CONECT   10    8   12   28                                            
CONECT   11    9   29   30                                            
CONECT   12   10   31   32                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    4                                                      
CONECT   19    4                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28   10                                                      
CONECT   29   11                                                      
CONECT   30   11                                                      
CONECT   31   12                                                      
CONECT   32   12                                                      
MASTER        0    0    0    0    0    0    0    0   32    0   32    0
END
COMPND    Dodecane-124 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      19.912  43.177  57.280  1.00  0.00           C  
HETATM    2  C   UNK     1      19.044  41.971  56.847  1.00  0.00           C  
HETATM    3  C   UNK     1      18.198  42.346  55.623  1.00  0.00           C  
HETATM    4  C   UNK     1      20.049  44.379  56.300  1.00  0.00           C  
HETATM    5  C   UNK     1      18.100  41.289  54.473  1.00  0.00           C  
HETATM    6  C   UNK     1      21.427  44.580  55.649  1.00  0.00           C  
HETATM    7  C   UNK     1      18.835  39.968  54.747  1.00  0.00           C  
HETATM    8  C   UNK     1      22.001  46.025  55.655  1.00  0.00           C  
HETATM    9  C   UNK     1      19.878  39.545  53.720  1.00  0.00           C  
HETATM   10  C   UNK     1      23.396  46.132  56.352  1.00  0.00           C  
HETATM   11  C   UNK     1      19.968  40.607  52.574  1.00  0.00           C  
HETATM   12  C   UNK     1      23.794  44.915  57.188  1.00  0.00           C  
HETATM   13  H   UNK     1      20.963  42.782  57.478  1.00  0.00           H  
HETATM   14  H   UNK     1      19.363  43.609  58.181  1.00  0.00           H  
HETATM   15  H   UNK     1      18.355  41.674  57.706  1.00  0.00           H  
HETATM   16  H   UNK     1      19.725  41.097  56.578  1.00  0.00           H  
HETATM   17  H   UNK     1      18.640  43.298  55.178  1.00  0.00           H  
HETATM   18  H   UNK     1      17.134  42.450  56.020  1.00  0.00           H  
HETATM   19  H   UNK     1      19.798  45.329  56.880  1.00  0.00           H  
HETATM   20  H   UNK     1      19.338  44.149  55.439  1.00  0.00           H  
HETATM   21  H   UNK     1      18.542  41.751  53.529  1.00  0.00           H  
HETATM   22  H   UNK     1      16.996  41.026  54.373  1.00  0.00           H  
HETATM   23  H   UNK     1      21.346  44.245  54.562  1.00  0.00           H  
HETATM   24  H   UNK     1      22.149  43.969  56.285  1.00  0.00           H  
HETATM   25  H   UNK     1      18.052  39.142  54.807  1.00  0.00           H  
HETATM   26  H   UNK     1      19.415  40.140  55.713  1.00  0.00           H  
HETATM   27  H   UNK     1      22.107  46.377  54.576  1.00  0.00           H  
HETATM   28  H   UNK     1      21.276  46.674  56.248  1.00  0.00           H  
HETATM   29  H   UNK     1      19.583  38.536  53.277  1.00  0.00           H  
HETATM   30  H   UNK     1      20.893  39.462  54.232  1.00  0.00           H  
HETATM   31  H   UNK     1      24.186  46.279  55.543  1.00  0.00           H  
HETATM   32  H   UNK     1      23.324  47.008  57.078  1.00  0.00           H  
HETATM   33  H   UNK     1      18.916  40.907  52.250  1.00  0.00           H  
HETATM   34  H   UNK     1      20.526  41.526  52.951  1.00  0.00           H  
HETATM   35  H   UNK     1      20.526  40.161  51.686  1.00  0.00           H  
HETATM   36  H   UNK     1      22.855  44.382  57.554  1.00  0.00           H  
HETATM   37  H   UNK     1      24.411  44.201  56.549  1.00  0.00           H  
HETATM   38  H   UNK     1      24.411  45.255  58.084  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10    8   12   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-125 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      13.394  47.777  57.939  1.00  0.00           C  
HETATM    2  C   UNK     1      12.697  47.079  56.771  1.00  0.00           C  
HETATM    3  C   UNK     1      11.415  47.831  56.333  1.00  0.00           C  
HETATM    4  C   UNK     1      14.707  48.410  57.464  1.00  0.00           C  
HETATM    5  C   UNK     1      10.199  46.929  56.519  1.00  0.00           C  
HETATM    6  C   UNK     1      15.169  47.645  56.198  1.00  0.00           C  
HETATM    7  C   UNK     1      10.517  45.493  56.914  1.00  0.00           C  
HETATM    8  C   UNK     1      16.423  46.817  56.431  1.00  0.00           C  
HETATM    9  C   UNK     1      10.072  45.218  58.408  1.00  0.00           C  
HETATM   10  C   UNK     1      17.782  47.292  55.810  1.00  0.00           C  
HETATM   11  C   UNK     1       9.321  46.450  59.062  1.00  0.00           C  
HETATM   12  C   UNK     1      17.907  48.786  55.432  1.00  0.00           C  
HETATM   13  H   UNK     1      12.711  48.590  58.355  1.00  0.00           H  
HETATM   14  H   UNK     1      13.620  47.010  58.752  1.00  0.00           H  
HETATM   15  H   UNK     1      12.415  46.021  57.088  1.00  0.00           H  
HETATM   16  H   UNK     1      13.418  47.063  55.887  1.00  0.00           H  
HETATM   17  H   UNK     1      11.505  48.125  55.235  1.00  0.00           H  
HETATM   18  H   UNK     1      11.291  48.767  56.972  1.00  0.00           H  
HETATM   19  H   UNK     1      15.498  48.322  58.280  1.00  0.00           H  
HETATM   20  H   UNK     1      14.554  49.515  57.228  1.00  0.00           H  
HETATM   21  H   UNK     1       9.543  47.382  57.333  1.00  0.00           H  
HETATM   22  H   UNK     1       9.686  46.873  55.502  1.00  0.00           H  
HETATM   23  H   UNK     1      15.382  48.403  55.373  1.00  0.00           H  
HETATM   24  H   UNK     1      14.333  46.926  55.908  1.00  0.00           H  
HETATM   25  H   UNK     1       9.960  44.780  56.219  1.00  0.00           H  
HETATM   26  H   UNK     1      11.641  45.326  56.827  1.00  0.00           H  
HETATM   27  H   UNK     1      16.214  45.775  56.020  1.00  0.00           H  
HETATM   28  H   UNK     1      16.596  46.900  57.555  1.00  0.00           H  
HETATM   29  H   UNK     1       9.373  44.317  58.420  1.00  0.00           H  
HETATM   30  H   UNK     1      11.017  45.029  59.018  1.00  0.00           H  
HETATM   31  H   UNK     1      18.614  46.589  55.649  1.00  0.00           H  
HETATM   32  H   UNK     1       8.195  46.296  58.980  1.00  0.00           H  
HETATM   33  H   UNK     1       9.614  46.534  60.161  1.00  0.00           H  
HETATM   34  H   UNK     1       9.614  47.407  58.516  1.00  0.00           H  
HETATM   35  H   UNK     1      17.061  49.470  55.602  1.00  0.00           H  
HETATM   36  H   UNK     1      18.843  49.166  54.992  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9    7   11   29   30                                       
CONECT   10   12    8   31                                            
CONECT   11    9   32   33   34                                       
CONECT   12   10   35   36                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-126 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       8.531   3.821  67.423  1.00  0.00           C  
HETATM    2  C   UNK     1       8.675   2.455  68.054  1.00  0.00           C  
HETATM    3  C   UNK     1       7.936   2.412  69.301  1.00  0.00           C  
HETATM    4  C   UNK     1       7.981   3.629  66.003  1.00  0.00           C  
HETATM    5  C   UNK     1       6.539   1.742  69.256  1.00  0.00           C  
HETATM    6  C   UNK     1       7.788   2.164  65.509  1.00  0.00           C  
HETATM    7  C   UNK     1       6.335   0.435  70.109  1.00  0.00           C  
HETATM    8  C   UNK     1       6.354   1.703  65.115  1.00  0.00           C  
HETATM    9  C   UNK     1       5.573   0.516  71.434  1.00  0.00           C  
HETATM   10  C   UNK     1       6.198   1.189  63.681  1.00  0.00           C  
HETATM   11  C   UNK     1       5.162   1.912  71.919  1.00  0.00           C  
HETATM   12  C   UNK     1       7.490   1.095  62.884  1.00  0.00           C  
HETATM   13  H   UNK     1       9.546   4.336  67.379  1.00  0.00           H  
HETATM   14  H   UNK     1       7.823   4.469  68.038  1.00  0.00           H  
HETATM   15  H   UNK     1       8.264   1.664  67.343  1.00  0.00           H  
HETATM   16  H   UNK     1       9.777   2.248  68.260  1.00  0.00           H  
HETATM   17  H   UNK     1       8.569   1.842  70.059  1.00  0.00           H  
HETATM   18  H   UNK     1       7.739   3.502  69.572  1.00  0.00           H  
HETATM   19  H   UNK     1       8.702   4.142  65.284  1.00  0.00           H  
HETATM   20  H   UNK     1       6.931   4.072  66.030  1.00  0.00           H  
HETATM   21  H   UNK     1       5.779   2.510  69.620  1.00  0.00           H  
HETATM   22  H   UNK     1       6.411   1.407  68.174  1.00  0.00           H  
HETATM   23  H   UNK     1       8.147   1.475  66.343  1.00  0.00           H  
HETATM   24  H   UNK     1       8.378   2.115  64.534  1.00  0.00           H  
HETATM   25  H   UNK     1       6.737  -0.528  69.756  1.00  0.00           H  
HETATM   26  H   UNK     1       5.650   2.590  65.248  1.00  0.00           H  
HETATM   27  H   UNK     1       6.111   0.819  65.793  1.00  0.00           H  
HETATM   28  H   UNK     1       5.331  -0.388  72.014  1.00  0.00           H  
HETATM   29  H   UNK     1       5.221   0.907  63.258  1.00  0.00           H  
HETATM   30  H   UNK     1       4.025   1.986  71.945  1.00  0.00           H  
HETATM   31  H   UNK     1       5.578   2.088  72.966  1.00  0.00           H  
HETATM   32  H   UNK     1       5.578   2.699  71.208  1.00  0.00           H  
HETATM   33  H   UNK     1       8.445   1.388  63.348  1.00  0.00           H  
HETATM   34  H   UNK     1       7.470   0.735  61.843  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25                                            
CONECT    8   10    6   26   27                                       
CONECT    9    7   11   28                                            
CONECT   10   12    8   29                                            
CONECT   11    9   30   31   32                                       
CONECT   12   10   33   34                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    8                                                      
CONECT   27    8                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   11                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-127 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      27.692  20.810  35.213  1.00  0.00           C  
HETATM    2  C   UNK     1      27.139  22.196  35.179  1.00  0.00           C  
HETATM    3  C   UNK     1      27.001  22.862  36.540  1.00  0.00           C  
HETATM    4  C   UNK     1      27.906  20.510  36.674  1.00  0.00           C  
HETATM    5  C   UNK     1      25.547  23.101  36.919  1.00  0.00           C  
HETATM    6  C   UNK     1      29.209  19.691  36.812  1.00  0.00           C  
HETATM    7  C   UNK     1      24.511  22.914  35.850  1.00  0.00           C  
HETATM    8  C   UNK     1      28.867  18.363  37.449  1.00  0.00           C  
HETATM    9  C   UNK     1      23.755  24.206  35.571  1.00  0.00           C  
HETATM   10  C   UNK     1      29.333  17.037  36.829  1.00  0.00           C  
HETATM   11  C   UNK     1      22.298  24.357  36.041  1.00  0.00           C  
HETATM   12  C   UNK     1      30.030  16.212  37.903  1.00  0.00           C  
HETATM   13  H   UNK     1      26.952  20.072  34.756  1.00  0.00           H  
HETATM   14  H   UNK     1      28.656  20.719  34.611  1.00  0.00           H  
HETATM   15  H   UNK     1      27.829  22.838  34.538  1.00  0.00           H  
HETATM   16  H   UNK     1      26.084  22.110  34.756  1.00  0.00           H  
HETATM   17  H   UNK     1      27.481  22.191  37.327  1.00  0.00           H  
HETATM   18  H   UNK     1      27.520  23.876  36.487  1.00  0.00           H  
HETATM   19  H   UNK     1      27.998  21.485  37.258  1.00  0.00           H  
HETATM   20  H   UNK     1      27.023  19.920  37.088  1.00  0.00           H  
HETATM   21  H   UNK     1      25.463  24.175  37.292  1.00  0.00           H  
HETATM   22  H   UNK     1      25.314  22.296  37.692  1.00  0.00           H  
HETATM   23  H   UNK     1      29.668  19.518  35.783  1.00  0.00           H  
HETATM   24  H   UNK     1      29.962  20.254  37.457  1.00  0.00           H  
HETATM   25  H   UNK     1      23.770  22.117  36.188  1.00  0.00           H  
HETATM   26  H   UNK     1      25.041  22.597  34.891  1.00  0.00           H  
HETATM   27  H   UNK     1      29.293  18.392  38.506  1.00  0.00           H  
HETATM   28  H   UNK     1      27.735  18.312  37.321  1.00  0.00           H  
HETATM   29  H   UNK     1      24.251  25.030  35.034  1.00  0.00           H  
HETATM   30  H   UNK     1      28.432  16.464  36.430  1.00  0.00           H  
HETATM   31  H   UNK     1      30.053  17.244  35.970  1.00  0.00           H  
HETATM   32  H   UNK     1      21.804  23.532  36.578  1.00  0.00           H  
HETATM   33  H   UNK     1      21.749  25.291  35.841  1.00  0.00           H  
HETATM   34  H   UNK     1      29.249  15.705  38.561  1.00  0.00           H  
HETATM   35  H   UNK     1      30.682  15.418  37.408  1.00  0.00           H  
HETATM   36  H   UNK     1      30.681  16.894  38.543  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9    7   11   29                                            
CONECT   10    8   12   30   31                                       
CONECT   11    9   32   33                                            
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-128 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      22.336  48.216  45.058  1.00  0.00           C  
HETATM    2  C   UNK     1      23.644  47.639  44.527  1.00  0.00           C  
HETATM    3  C   UNK     1      23.535  46.185  44.116  1.00  0.00           C  
HETATM    4  C   UNK     1      21.237  47.113  45.139  1.00  0.00           C  
HETATM    5  C   UNK     1      24.572  45.302  44.868  1.00  0.00           C  
HETATM    6  C   UNK     1      20.470  46.949  46.476  1.00  0.00           C  
HETATM    7  C   UNK     1      25.661  46.035  45.593  1.00  0.00           C  
HETATM    8  C   UNK     1      20.973  47.936  47.556  1.00  0.00           C  
HETATM    9  C   UNK     1      27.018  45.366  45.327  1.00  0.00           C  
HETATM   10  C   UNK     1      19.882  48.800  48.175  1.00  0.00           C  
HETATM   11  C   UNK     1      27.117  43.895  44.798  1.00  0.00           C  
HETATM   12  C   UNK     1      18.595  48.413  47.488  1.00  0.00           C  
HETATM   13  H   UNK     1      22.512  48.646  46.099  1.00  0.00           H  
HETATM   14  H   UNK     1      21.981  49.033  44.346  1.00  0.00           H  
HETATM   15  H   UNK     1      24.435  47.726  45.342  1.00  0.00           H  
HETATM   16  H   UNK     1      23.920  48.233  43.594  1.00  0.00           H  
HETATM   17  H   UNK     1      22.486  45.810  44.356  1.00  0.00           H  
HETATM   18  H   UNK     1      23.746  46.112  42.998  1.00  0.00           H  
HETATM   19  H   UNK     1      20.466  47.342  44.331  1.00  0.00           H  
HETATM   20  H   UNK     1      21.807  46.133  45.015  1.00  0.00           H  
HETATM   21  H   UNK     1      24.006  44.675  45.632  1.00  0.00           H  
HETATM   22  H   UNK     1      25.099  44.695  44.059  1.00  0.00           H  
HETATM   23  H   UNK     1      19.361  47.140  46.291  1.00  0.00           H  
HETATM   24  H   UNK     1      20.647  45.889  46.857  1.00  0.00           H  
HETATM   25  H   UNK     1      25.696  47.115  45.229  1.00  0.00           H  
HETATM   26  H   UNK     1      25.446  46.008  46.712  1.00  0.00           H  
HETATM   27  H   UNK     1      21.467  47.333  48.388  1.00  0.00           H  
HETATM   28  H   UNK     1      21.695  48.648  47.035  1.00  0.00           H  
HETATM   29  H   UNK     1      27.943  45.934  45.513  1.00  0.00           H  
HETATM   30  H   UNK     1      20.106  49.904  48.001  1.00  0.00           H  
HETATM   31  H   UNK     1      19.815  48.638  49.302  1.00  0.00           H  
HETATM   32  H   UNK     1      26.200  43.315  44.608  1.00  0.00           H  
HETATM   33  H   UNK     1      28.104  43.441  44.616  1.00  0.00           H  
HETATM   34  H   UNK     1      18.513  47.277  47.444  1.00  0.00           H  
HETATM   35  H   UNK     1      17.711  48.835  48.071  1.00  0.00           H  
HETATM   36  H   UNK     1      18.588  48.835  46.429  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9   11    7   29                                            
CONECT   10   12    8   30   31                                       
CONECT   11    9   32   33                                            
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-129 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      27.106  35.653  45.303  1.00  0.00           C  
HETATM    2  C   UNK     1      28.223  36.569  45.808  1.00  0.00           C  
HETATM    3  C   UNK     1      28.824  37.434  44.693  1.00  0.00           C  
HETATM    4  C   UNK     1      26.684  36.050  43.874  1.00  0.00           C  
HETATM    5  C   UNK     1      30.293  37.158  44.398  1.00  0.00           C  
HETATM    6  C   UNK     1      27.163  34.951  42.855  1.00  0.00           C  
HETATM    7  C   UNK     1      30.974  36.360  45.472  1.00  0.00           C  
HETATM    8  C   UNK     1      28.174  34.000  43.504  1.00  0.00           C  
HETATM    9  C   UNK     1      32.177  36.901  46.290  1.00  0.00           C  
HETATM   10  C   UNK     1      29.381  33.524  42.721  1.00  0.00           C  
HETATM   11  C   UNK     1      32.541  38.289  45.792  1.00  0.00           C  
HETATM   12  C   UNK     1      29.862  34.534  41.648  1.00  0.00           C  
HETATM   13  H   UNK     1      26.206  35.740  45.998  1.00  0.00           H  
HETATM   14  H   UNK     1      27.489  34.579  45.289  1.00  0.00           H  
HETATM   15  H   UNK     1      29.050  35.924  46.256  1.00  0.00           H  
HETATM   16  H   UNK     1      27.771  37.270  46.585  1.00  0.00           H  
HETATM   17  H   UNK     1      28.723  38.528  44.998  1.00  0.00           H  
HETATM   18  H   UNK     1      28.250  37.180  43.742  1.00  0.00           H  
HETATM   19  H   UNK     1      27.159  37.050  43.603  1.00  0.00           H  
HETATM   20  H   UNK     1      25.549  36.139  43.827  1.00  0.00           H  
HETATM   21  H   UNK     1      30.363  36.579  43.419  1.00  0.00           H  
HETATM   22  H   UNK     1      30.822  38.166  44.340  1.00  0.00           H  
HETATM   23  H   UNK     1      27.652  35.461  41.961  1.00  0.00           H  
HETATM   24  H   UNK     1      26.256  34.345  42.524  1.00  0.00           H  
HETATM   25  H   UNK     1      30.165  36.104  46.234  1.00  0.00           H  
HETATM   26  H   UNK     1      31.465  35.530  44.864  1.00  0.00           H  
HETATM   27  H   UNK     1      27.596  33.068  43.815  1.00  0.00           H  
HETATM   28  H   UNK     1      28.634  34.633  44.333  1.00  0.00           H  
HETATM   29  H   UNK     1      31.893  36.955  47.393  1.00  0.00           H  
HETATM   30  H   UNK     1      33.069  36.204  46.162  1.00  0.00           H  
HETATM   31  H   UNK     1      29.111  32.547  42.201  1.00  0.00           H  
HETATM   32  H   UNK     1      30.234  33.398  43.467  1.00  0.00           H  
HETATM   33  H   UNK     1      31.589  38.880  45.580  1.00  0.00           H  
HETATM   34  H   UNK     1      33.154  38.830  46.587  1.00  0.00           H  
HETATM   35  H   UNK     1      33.153  38.201  44.835  1.00  0.00           H  
HETATM   36  H   UNK     1      28.958  35.010  41.142  1.00  0.00           H  
HETATM   37  H   UNK     1      30.491  35.345  42.144  1.00  0.00           H  
HETATM   38  H   UNK     1      30.490  33.989  40.869  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9    7   11   29   30                                       
CONECT   10   12    8   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-130 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      16.947  26.091  27.368  1.00  0.00           C  
HETATM    2  C   UNK     1      16.541  27.509  27.986  1.00  0.00           C  
HETATM    3  C   UNK     1      17.109  28.720  27.217  1.00  0.00           C  
HETATM    4  C   UNK     1      17.776  26.238  26.052  1.00  0.00           C  
HETATM    5  C   UNK     1      16.235  29.966  27.040  1.00  0.00           C  
HETATM    6  C   UNK     1      18.502  24.924  25.882  1.00  0.00           C  
HETATM    7  C   UNK     1      16.849  31.259  27.732  1.00  0.00           C  
HETATM    8  C   UNK     1      18.500  24.497  24.392  1.00  0.00           C  
HETATM    9  C   UNK     1      16.961  32.348  26.615  1.00  0.00           C  
HETATM   10  C   UNK     1      19.850  23.898  23.892  1.00  0.00           C  
HETATM   11  C   UNK     1      16.528  31.892  25.182  1.00  0.00           C  
HETATM   12  C   UNK     1      20.747  23.558  25.147  1.00  0.00           C  
HETATM   13  H   UNK     1      15.997  25.504  27.141  1.00  0.00           H  
HETATM   14  H   UNK     1      17.597  25.549  28.132  1.00  0.00           H  
HETATM   15  H   UNK     1      16.925  27.554  29.059  1.00  0.00           H  
HETATM   16  H   UNK     1      15.405  27.581  27.920  1.00  0.00           H  
HETATM   17  H   UNK     1      17.382  28.353  26.173  1.00  0.00           H  
HETATM   18  H   UNK     1      17.968  29.080  27.873  1.00  0.00           H  
HETATM   19  H   UNK     1      18.521  27.096  26.144  1.00  0.00           H  
HETATM   20  H   UNK     1      17.109  26.472  25.157  1.00  0.00           H  
HETATM   21  H   UNK     1      16.119  30.172  25.925  1.00  0.00           H  
HETATM   22  H   UNK     1      15.234  29.754  27.541  1.00  0.00           H  
HETATM   23  H   UNK     1      17.980  24.123  26.503  1.00  0.00           H  
HETATM   24  H   UNK     1      19.580  25.048  26.232  1.00  0.00           H  
HETATM   25  H   UNK     1      17.880  31.026  28.159  1.00  0.00           H  
HETATM   26  H   UNK     1      16.193  31.617  28.593  1.00  0.00           H  
HETATM   27  H   UNK     1      18.262  25.415  23.758  1.00  0.00           H  
HETATM   28  H   UNK     1      17.720  23.672  24.290  1.00  0.00           H  
HETATM   29  H   UNK     1      17.320  33.368  26.824  1.00  0.00           H  
HETATM   30  H   UNK     1      19.650  22.948  23.295  1.00  0.00           H  
HETATM   31  H   UNK     1      20.386  24.650  23.224  1.00  0.00           H  
HETATM   32  H   UNK     1      16.174  30.862  25.015  1.00  0.00           H  
HETATM   33  H   UNK     1      16.577  32.601  24.340  1.00  0.00           H  
HETATM   34  H   UNK     1      20.829  22.426  25.261  1.00  0.00           H  
HETATM   35  H   UNK     1      21.788  24.001  25.001  1.00  0.00           H  
HETATM   36  H   UNK     1      20.273  24.001  26.084  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9   11    7   29                                            
CONECT   10    8   12   30   31                                       
CONECT   11    9   32   33                                            
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-131 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      40.619   7.449  64.651  1.00  0.00           C  
HETATM    2  C   UNK     1      40.736   8.290  63.339  1.00  0.00           C  
HETATM    3  C   UNK     1      40.424   9.766  63.657  1.00  0.00           C  
HETATM    4  C   UNK     1      40.425   8.290  65.919  1.00  0.00           C  
HETATM    5  C   UNK     1      41.199  10.898  62.993  1.00  0.00           C  
HETATM    6  C   UNK     1      41.476   8.074  66.976  1.00  0.00           C  
HETATM    7  C   UNK     1      42.114  10.325  61.906  1.00  0.00           C  
HETATM    8  C   UNK     1      42.587   9.089  67.097  1.00  0.00           C  
HETATM    9  C   UNK     1      41.929  10.735  60.467  1.00  0.00           C  
HETATM   10  C   UNK     1      42.437  10.068  68.236  1.00  0.00           C  
HETATM   11  C   UNK     1      40.948  11.890  60.416  1.00  0.00           C  
HETATM   12  C   UNK     1      41.173   9.981  69.104  1.00  0.00           C  
HETATM   13  H   UNK     1      39.727   6.746  64.547  1.00  0.00           H  
HETATM   14  H   UNK     1      41.606   6.891  64.773  1.00  0.00           H  
HETATM   15  H   UNK     1      39.992   7.900  62.568  1.00  0.00           H  
HETATM   16  H   UNK     1      41.792   8.203  62.921  1.00  0.00           H  
HETATM   17  H   UNK     1      40.567   9.892  64.781  1.00  0.00           H  
HETATM   18  H   UNK     1      39.376   9.897  63.227  1.00  0.00           H  
HETATM   19  H   UNK     1      40.439   9.391  65.622  1.00  0.00           H  
HETATM   20  H   UNK     1      39.432   7.966  66.376  1.00  0.00           H  
HETATM   21  H   UNK     1      41.830  11.436  63.775  1.00  0.00           H  
HETATM   22  H   UNK     1      40.467  11.633  62.522  1.00  0.00           H  
HETATM   23  H   UNK     1      40.941   8.037  67.982  1.00  0.00           H  
HETATM   24  H   UNK     1      42.003   7.115  66.658  1.00  0.00           H  
HETATM   25  H   UNK     1      41.998   9.192  61.943  1.00  0.00           H  
HETATM   26  H   UNK     1      43.135  10.758  62.171  1.00  0.00           H  
HETATM   27  H   UNK     1      43.444   9.114  66.405  1.00  0.00           H  
HETATM   28  H   UNK     1      41.520   9.856  59.867  1.00  0.00           H  
HETATM   29  H   UNK     1      42.929  11.053  60.021  1.00  0.00           H  
HETATM   30  H   UNK     1      43.212  10.824  68.439  1.00  0.00           H  
HETATM   31  H   UNK     1      39.882  11.485  60.434  1.00  0.00           H  
HETATM   32  H   UNK     1      41.112  12.568  61.318  1.00  0.00           H  
HETATM   33  H   UNK     1      41.112  12.486  59.458  1.00  0.00           H  
HETATM   34  H   UNK     1      40.910   8.886  69.284  1.00  0.00           H  
HETATM   35  H   UNK     1      41.362  10.496  70.103  1.00  0.00           H  
HETATM   36  H   UNK     1      40.308  10.496  68.568  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27                                            
CONECT    9   11    7   28   29                                       
CONECT   10    8   12   30                                            
CONECT   11    9   31   32   33                                       
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    9                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-132 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      26.440  31.074  26.167  1.00  0.00           C  
HETATM    2  C   UNK     1      25.388  30.051  25.801  1.00  0.00           C  
HETATM    3  C   UNK     1      25.650  28.712  26.454  1.00  0.00           C  
HETATM    4  C   UNK     1      26.074  32.228  27.223  1.00  0.00           C  
HETATM    5  C   UNK     1      24.720  27.537  26.136  1.00  0.00           C  
HETATM    6  C   UNK     1      27.013  32.309  28.421  1.00  0.00           C  
HETATM    7  C   UNK     1      23.594  27.914  25.155  1.00  0.00           C  
HETATM    8  C   UNK     1      28.053  31.146  28.427  1.00  0.00           C  
HETATM    9  C   UNK     1      22.168  27.986  25.769  1.00  0.00           C  
HETATM   10  C   UNK     1      27.828  30.173  29.563  1.00  0.00           C  
HETATM   11  C   UNK     1      22.101  27.129  27.085  1.00  0.00           C  
HETATM   12  C   UNK     1      26.587  30.442  30.444  1.00  0.00           C  
HETATM   13  H   UNK     1      27.328  30.500  26.595  1.00  0.00           H  
HETATM   14  H   UNK     1      26.619  31.641  25.195  1.00  0.00           H  
HETATM   15  H   UNK     1      24.369  30.433  26.140  1.00  0.00           H  
HETATM   16  H   UNK     1      25.417  29.905  24.670  1.00  0.00           H  
HETATM   17  H   UNK     1      26.704  28.394  26.155  1.00  0.00           H  
HETATM   18  H   UNK     1      25.474  28.909  27.563  1.00  0.00           H  
HETATM   19  H   UNK     1      26.102  33.230  26.679  1.00  0.00           H  
HETATM   20  H   UNK     1      25.042  31.975  27.636  1.00  0.00           H  
HETATM   21  H   UNK     1      24.249  27.173  27.108  1.00  0.00           H  
HETATM   22  H   UNK     1      25.349  26.726  25.640  1.00  0.00           H  
HETATM   23  H   UNK     1      27.571  33.303  28.385  1.00  0.00           H  
HETATM   24  H   UNK     1      26.384  32.225  29.368  1.00  0.00           H  
HETATM   25  H   UNK     1      23.580  27.136  24.322  1.00  0.00           H  
HETATM   26  H   UNK     1      23.834  28.969  24.795  1.00  0.00           H  
HETATM   27  H   UNK     1      27.975  30.581  27.441  1.00  0.00           H  
HETATM   28  H   UNK     1      29.087  31.607  28.566  1.00  0.00           H  
HETATM   29  H   UNK     1      21.916  29.071  26.013  1.00  0.00           H  
HETATM   30  H   UNK     1      21.417  27.573  25.017  1.00  0.00           H  
HETATM   31  H   UNK     1      28.506  29.325  29.751  1.00  0.00           H  
HETATM   32  H   UNK     1      21.011  26.946  27.366  1.00  0.00           H  
HETATM   33  H   UNK     1      22.622  26.129  26.914  1.00  0.00           H  
HETATM   34  H   UNK     1      22.622  27.690  27.930  1.00  0.00           H  
HETATM   35  H   UNK     1      25.932  31.300  30.224  1.00  0.00           H  
HETATM   36  H   UNK     1      26.358  29.776  31.291  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9    7   11   29   30                                       
CONECT   10    8   12   31                                            
CONECT   11    9   32   33   34                                       
CONECT   12   10   35   36                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-133 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      47.292  18.607  31.831  1.00  0.00           C  
HETATM    2  C   UNK     1      46.005  17.875  32.354  1.00  0.00           C  
HETATM    3  C   UNK     1      45.376  18.721  33.486  1.00  0.00           C  
HETATM    4  C   UNK     1      47.439  20.116  32.313  1.00  0.00           C  
HETATM    5  C   UNK     1      43.901  18.827  33.363  1.00  0.00           C  
HETATM    6  C   UNK     1      48.582  20.360  33.315  1.00  0.00           C  
HETATM    7  C   UNK     1      43.243  17.968  32.250  1.00  0.00           C  
HETATM    8  C   UNK     1      49.549  19.125  33.504  1.00  0.00           C  
HETATM    9  C   UNK     1      42.381  16.817  32.817  1.00  0.00           C  
HETATM   10  C   UNK     1      51.038  19.410  33.126  1.00  0.00           C  
HETATM   11  C   UNK     1      42.885  15.374  32.489  1.00  0.00           C  
HETATM   12  C   UNK     1      51.424  20.685  32.366  1.00  0.00           C  
HETATM   13  H   UNK     1      47.267  18.599  30.691  1.00  0.00           H  
HETATM   14  H   UNK     1      48.183  18.041  32.263  1.00  0.00           H  
HETATM   15  H   UNK     1      45.257  17.759  31.502  1.00  0.00           H  
HETATM   16  H   UNK     1      46.281  16.843  32.750  1.00  0.00           H  
HETATM   17  H   UNK     1      45.625  18.236  34.487  1.00  0.00           H  
HETATM   18  H   UNK     1      45.806  19.774  33.412  1.00  0.00           H  
HETATM   19  H   UNK     1      47.625  20.766  31.396  1.00  0.00           H  
HETATM   20  H   UNK     1      46.471  20.377  32.857  1.00  0.00           H  
HETATM   21  H   UNK     1      43.647  19.919  33.156  1.00  0.00           H  
HETATM   22  H   UNK     1      43.484  18.426  34.345  1.00  0.00           H  
HETATM   23  H   UNK     1      49.199  21.244  32.946  1.00  0.00           H  
HETATM   24  H   UNK     1      48.095  20.554  34.328  1.00  0.00           H  
HETATM   25  H   UNK     1      44.065  17.521  31.599  1.00  0.00           H  
HETATM   26  H   UNK     1      42.554  18.651  31.650  1.00  0.00           H  
HETATM   27  H   UNK     1      49.171  18.272  32.849  1.00  0.00           H  
HETATM   28  H   UNK     1      49.537  18.869  34.615  1.00  0.00           H  
HETATM   29  H   UNK     1      41.472  17.002  33.412  1.00  0.00           H  
HETATM   30  H   UNK     1      51.819  18.687  33.409  1.00  0.00           H  
HETATM   31  H   UNK     1      43.799  15.233  31.891  1.00  0.00           H  
HETATM   32  H   UNK     1      42.327  14.499  32.857  1.00  0.00           H  
HETATM   33  H   UNK     1      50.648  21.413  32.081  1.00  0.00           H  
HETATM   34  H   UNK     1      52.478  20.874  32.106  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9    7   11   29                                            
CONECT   10   12    8   30                                            
CONECT   11    9   31   32                                            
CONECT   12   10   33   34                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-134 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      46.388   4.898  49.005  1.00  0.00           C  
HETATM    2  C   UNK     1      45.101   5.698  49.178  1.00  0.00           C  
HETATM    3  C   UNK     1      44.477   5.965  50.591  1.00  0.00           C  
HETATM    4  C   UNK     1      47.584   5.709  48.498  1.00  0.00           C  
HETATM    5  C   UNK     1      42.964   5.858  50.636  1.00  0.00           C  
HETATM    6  C   UNK     1      47.292   7.116  47.909  1.00  0.00           C  
HETATM    7  C   UNK     1      42.592   4.868  51.776  1.00  0.00           C  
HETATM    8  C   UNK     1      47.693   7.445  46.470  1.00  0.00           C  
HETATM    9  C   UNK     1      41.260   5.147  52.546  1.00  0.00           C  
HETATM   10  C   UNK     1      48.049   6.301  45.557  1.00  0.00           C  
HETATM   11  C   UNK     1      40.232   4.047  52.590  1.00  0.00           C  
HETATM   12  C   UNK     1      47.250   6.219  44.209  1.00  0.00           C  
HETATM   13  H   UNK     1      46.186   4.059  48.260  1.00  0.00           H  
HETATM   14  H   UNK     1      46.673   4.519  50.042  1.00  0.00           H  
HETATM   15  H   UNK     1      45.297   6.722  48.717  1.00  0.00           H  
HETATM   16  H   UNK     1      44.326   5.015  48.697  1.00  0.00           H  
HETATM   17  H   UNK     1      44.910   5.205  51.322  1.00  0.00           H  
HETATM   18  H   UNK     1      44.736   7.041  50.865  1.00  0.00           H  
HETATM   19  H   UNK     1      48.093   5.095  47.684  1.00  0.00           H  
HETATM   20  H   UNK     1      48.218   5.905  49.425  1.00  0.00           H  
HETATM   21  H   UNK     1      42.509   6.882  50.847  1.00  0.00           H  
HETATM   22  H   UNK     1      42.561   5.485  49.637  1.00  0.00           H  
HETATM   23  H   UNK     1      46.796   7.879  48.529  1.00  0.00           H  
HETATM   24  H   UNK     1      42.514   3.828  51.317  1.00  0.00           H  
HETATM   25  H   UNK     1      43.417   4.987  52.554  1.00  0.00           H  
HETATM   26  H   UNK     1      47.720   8.486  46.112  1.00  0.00           H  
HETATM   27  H   UNK     1      41.080   6.115  53.039  1.00  0.00           H  
HETATM   28  H   UNK     1      48.825   5.565  45.820  1.00  0.00           H  
HETATM   29  H   UNK     1      40.432   3.086  52.090  1.00  0.00           H  
HETATM   30  H   UNK     1      39.281   4.204  53.122  1.00  0.00           H  
HETATM   31  H   UNK     1      46.481   6.972  43.978  1.00  0.00           H  
HETATM   32  H   UNK     1      47.460   5.408  43.493  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23                                            
CONECT    7    5    9   24   25                                       
CONECT    8   10    6   26                                            
CONECT    9    7   11   27                                            
CONECT   10   12    8   28                                            
CONECT   11    9   29   30                                            
CONECT   12   10   31   32                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    7                                                      
CONECT   25    7                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28   10                                                      
CONECT   29   11                                                      
CONECT   30   11                                                      
CONECT   31   12                                                      
CONECT   32   12                                                      
MASTER        0    0    0    0    0    0    0    0   32    0   32    0
END
COMPND    Dodecane-135 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      37.913  46.895  33.516  1.00  0.00           C  
HETATM    2  C   UNK     1      37.897  45.564  34.311  1.00  0.00           C  
HETATM    3  C   UNK     1      37.128  44.433  33.624  1.00  0.00           C  
HETATM    4  C   UNK     1      37.310  46.858  32.127  1.00  0.00           C  
HETATM    5  C   UNK     1      38.111  43.273  33.290  1.00  0.00           C  
HETATM    6  C   UNK     1      38.324  47.221  30.996  1.00  0.00           C  
HETATM    7  C   UNK     1      39.646  43.537  33.503  1.00  0.00           C  
HETATM    8  C   UNK     1      39.708  47.545  31.532  1.00  0.00           C  
HETATM    9  C   UNK     1      40.634  43.056  32.385  1.00  0.00           C  
HETATM   10  C   UNK     1      39.863  49.026  31.423  1.00  0.00           C  
HETATM   11  C   UNK     1      39.919  42.540  31.090  1.00  0.00           C  
HETATM   12  C   UNK     1      38.641  49.819  30.980  1.00  0.00           C  
HETATM   13  H   UNK     1      39.000  47.225  33.414  1.00  0.00           H  
HETATM   14  H   UNK     1      37.256  47.612  34.112  1.00  0.00           H  
HETATM   15  H   UNK     1      38.974  45.225  34.463  1.00  0.00           H  
HETATM   16  H   UNK     1      37.359  45.776  35.294  1.00  0.00           H  
HETATM   17  H   UNK     1      36.658  44.823  32.661  1.00  0.00           H  
HETATM   18  H   UNK     1      36.308  44.052  34.317  1.00  0.00           H  
HETATM   19  H   UNK     1      36.447  47.601  32.088  1.00  0.00           H  
HETATM   20  H   UNK     1      36.969  45.787  31.939  1.00  0.00           H  
HETATM   21  H   UNK     1      37.961  43.003  32.193  1.00  0.00           H  
HETATM   22  H   UNK     1      37.852  42.450  34.036  1.00  0.00           H  
HETATM   23  H   UNK     1      37.931  48.129  30.431  1.00  0.00           H  
HETATM   24  H   UNK     1      38.423  46.311  30.317  1.00  0.00           H  
HETATM   25  H   UNK     1      39.949  43.017  34.471  1.00  0.00           H  
HETATM   26  H   UNK     1      39.744  44.673  33.503  1.00  0.00           H  
HETATM   27  H   UNK     1      39.796  47.218  32.621  1.00  0.00           H  
HETATM   28  H   UNK     1      40.518  46.999  30.944  1.00  0.00           H  
HETATM   29  H   UNK     1      41.269  42.208  32.807  1.00  0.00           H  
HETATM   30  H   UNK     1      41.259  43.960  32.082  1.00  0.00           H  
HETATM   31  H   UNK     1      40.819  49.522  31.653  1.00  0.00           H  
HETATM   32  H   UNK     1      39.917  41.400  31.086  1.00  0.00           H  
HETATM   33  H   UNK     1      38.845  42.922  31.071  1.00  0.00           H  
HETATM   34  H   UNK     1      40.476  42.922  30.172  1.00  0.00           H  
HETATM   35  H   UNK     1      37.697  49.297  30.756  1.00  0.00           H  
HETATM   36  H   UNK     1      38.700  50.915  30.883  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10   12    8   31                                            
CONECT   11    9   32   33   34                                       
CONECT   12   10   35   36                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-136 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      22.398  40.736  60.513  1.00  0.00           C  
HETATM    2  C   UNK     1      23.177  39.795  59.552  1.00  0.00           C  
HETATM    3  C   UNK     1      24.699  39.940  59.374  1.00  0.00           C  
HETATM    4  C   UNK     1      21.586  40.107  61.660  1.00  0.00           C  
HETATM    5  C   UNK     1      25.516  38.695  59.634  1.00  0.00           C  
HETATM    6  C   UNK     1      21.547  38.581  61.804  1.00  0.00           C  
HETATM    7  C   UNK     1      26.457  38.696  60.869  1.00  0.00           C  
HETATM    8  C   UNK     1      21.750  38.026  63.219  1.00  0.00           C  
HETATM    9  C   UNK     1      27.946  38.702  60.513  1.00  0.00           C  
HETATM   10  C   UNK     1      22.221  39.091  64.218  1.00  0.00           C  
HETATM   11  C   UNK     1      28.297  38.946  59.046  1.00  0.00           C  
HETATM   12  C   UNK     1      21.315  39.229  65.455  1.00  0.00           C  
HETATM   13  H   UNK     1      22.425  41.829  60.377  1.00  0.00           H  
HETATM   14  H   UNK     1      22.713  39.928  58.519  1.00  0.00           H  
HETATM   15  H   UNK     1      23.075  38.777  60.055  1.00  0.00           H  
HETATM   16  H   UNK     1      24.895  40.269  58.300  1.00  0.00           H  
HETATM   17  H   UNK     1      25.031  40.697  60.159  1.00  0.00           H  
HETATM   18  H   UNK     1      21.039  40.747  62.370  1.00  0.00           H  
HETATM   19  H   UNK     1      24.785  37.829  59.763  1.00  0.00           H  
HETATM   20  H   UNK     1      26.215  38.615  58.737  1.00  0.00           H  
HETATM   21  H   UNK     1      20.530  38.224  61.434  1.00  0.00           H  
HETATM   22  H   UNK     1      22.432  38.196  61.197  1.00  0.00           H  
HETATM   23  H   UNK     1      26.233  39.625  61.490  1.00  0.00           H  
HETATM   24  H   UNK     1      26.257  37.730  61.440  1.00  0.00           H  
HETATM   25  H   UNK     1      20.760  37.596  63.586  1.00  0.00           H  
HETATM   26  H   UNK     1      22.564  37.230  63.159  1.00  0.00           H  
HETATM   27  H   UNK     1      28.724  38.538  61.275  1.00  0.00           H  
HETATM   28  H   UNK     1      23.270  38.814  64.570  1.00  0.00           H  
HETATM   29  H   UNK     1      22.193  40.092  63.673  1.00  0.00           H  
HETATM   30  H   UNK     1      27.495  39.107  58.307  1.00  0.00           H  
HETATM   31  H   UNK     1      29.351  38.962  58.727  1.00  0.00           H  
HETATM   32  H   UNK     1      21.035  38.193  65.838  1.00  0.00           H  
HETATM   33  H   UNK     1      21.871  39.799  66.271  1.00  0.00           H  
HETATM   34  H   UNK     1      20.369  39.798  65.171  1.00  0.00           H  
CONECT    1    2    4   13                                            
CONECT    2    3    1   14   15                                       
CONECT    3    2    5   16   17                                       
CONECT    4    1    6   18                                            
CONECT    5    3    7   19   20                                       
CONECT    6    4    8   21   22                                       
CONECT    7    5    9   23   24                                       
CONECT    8    6   10   25   26                                       
CONECT    9   11    7   27                                            
CONECT   10    8   12   28   29                                       
CONECT   11    9   30   31                                            
CONECT   12   10   32   33   34                                       
CONECT   13    1                                                      
CONECT   14    2                                                      
CONECT   15    2                                                      
CONECT   16    3                                                      
CONECT   17    3                                                      
CONECT   18    4                                                      
CONECT   19    5                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28   10                                                      
CONECT   29   10                                                      
CONECT   30   11                                                      
CONECT   31   11                                                      
CONECT   32   12                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-137 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      45.822  18.812  44.431  1.00  0.00           C  
HETATM    2  C   UNK     1      47.163  19.460  44.109  1.00  0.00           C  
HETATM    3  C   UNK     1      47.138  20.981  44.039  1.00  0.00           C  
HETATM    4  C   UNK     1      44.752  19.742  44.980  1.00  0.00           C  
HETATM    5  C   UNK     1      47.500  21.502  42.683  1.00  0.00           C  
HETATM    6  C   UNK     1      43.949  19.305  46.241  1.00  0.00           C  
HETATM    7  C   UNK     1      48.017  20.382  41.771  1.00  0.00           C  
HETATM    8  C   UNK     1      44.080  17.786  46.538  1.00  0.00           C  
HETATM    9  C   UNK     1      49.274  20.717  40.955  1.00  0.00           C  
HETATM   10  C   UNK     1      44.031  17.319  47.996  1.00  0.00           C  
HETATM   11  C   UNK     1      49.938  22.072  41.354  1.00  0.00           C  
HETATM   12  C   UNK     1      43.818  18.524  48.879  1.00  0.00           C  
HETATM   13  H   UNK     1      45.420  18.345  43.472  1.00  0.00           H  
HETATM   14  H   UNK     1      46.033  18.059  45.260  1.00  0.00           H  
HETATM   15  H   UNK     1      47.515  19.064  43.100  1.00  0.00           H  
HETATM   16  H   UNK     1      47.864  19.190  44.967  1.00  0.00           H  
HETATM   17  H   UNK     1      47.881  21.393  44.799  1.00  0.00           H  
HETATM   18  H   UNK     1      46.073  21.318  44.265  1.00  0.00           H  
HETATM   19  H   UNK     1      45.264  20.728  45.236  1.00  0.00           H  
HETATM   20  H   UNK     1      43.967  19.776  44.154  1.00  0.00           H  
HETATM   21  H   UNK     1      48.313  22.294  42.795  1.00  0.00           H  
HETATM   22  H   UNK     1      46.564  21.947  42.208  1.00  0.00           H  
HETATM   23  H   UNK     1      44.337  19.888  47.141  1.00  0.00           H  
HETATM   24  H   UNK     1      42.848  19.523  46.040  1.00  0.00           H  
HETATM   25  H   UNK     1      47.186  20.114  41.039  1.00  0.00           H  
HETATM   26  H   UNK     1      48.315  19.529  42.465  1.00  0.00           H  
HETATM   27  H   UNK     1      43.230  17.261  45.988  1.00  0.00           H  
HETATM   28  H   UNK     1      45.136  17.525  46.197  1.00  0.00           H  
HETATM   29  H   UNK     1      48.985  20.767  39.854  1.00  0.00           H  
HETATM   30  H   UNK     1      50.037  19.896  41.167  1.00  0.00           H  
HETATM   31  H   UNK     1      43.171  16.584  48.136  1.00  0.00           H  
HETATM   32  H   UNK     1      45.008  16.801  48.272  1.00  0.00           H  
HETATM   33  H   UNK     1      49.127  22.841  41.580  1.00  0.00           H  
HETATM   34  H   UNK     1      50.586  21.920  42.280  1.00  0.00           H  
HETATM   35  H   UNK     1      50.586  22.446  40.493  1.00  0.00           H  
HETATM   36  H   UNK     1      42.701  18.705  49.013  1.00  0.00           H  
HETATM   37  H   UNK     1      44.297  18.338  49.897  1.00  0.00           H  
HETATM   38  H   UNK     1      44.297  19.439  48.396  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10    8   12   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-138 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      39.186  18.534  70.387  1.00  0.00           C  
HETATM    2  C   UNK     1      38.625  18.346  71.840  1.00  0.00           C  
HETATM    3  C   UNK     1      38.714  19.537  72.748  1.00  0.00           C  
HETATM    4  C   UNK     1      39.665  19.966  70.042  1.00  0.00           C  
HETATM    5  C   UNK     1      37.375  20.288  72.957  1.00  0.00           C  
HETATM    6  C   UNK     1      41.048  20.116  69.343  1.00  0.00           C  
HETATM    7  C   UNK     1      36.296  19.885  71.934  1.00  0.00           C  
HETATM    8  C   UNK     1      41.876  18.805  69.404  1.00  0.00           C  
HETATM    9  C   UNK     1      35.768  21.082  71.095  1.00  0.00           C  
HETATM   10  C   UNK     1      42.018  18.156  68.004  1.00  0.00           C  
HETATM   11  C   UNK     1      35.832  22.385  71.857  1.00  0.00           C  
HETATM   12  C   UNK     1      41.176  18.798  66.936  1.00  0.00           C  
HETATM   13  H   UNK     1      39.236  17.705  69.663  1.00  0.00           H  
HETATM   14  H   UNK     1      38.190  17.392  72.176  1.00  0.00           H  
HETATM   15  H   UNK     1      39.086  19.182  73.765  1.00  0.00           H  
HETATM   16  H   UNK     1      39.424  20.274  72.246  1.00  0.00           H  
HETATM   17  H   UNK     1      39.711  20.555  71.017  1.00  0.00           H  
HETATM   18  H   UNK     1      38.911  20.347  69.276  1.00  0.00           H  
HETATM   19  H   UNK     1      37.567  21.407  72.862  1.00  0.00           H  
HETATM   20  H   UNK     1      36.985  20.011  73.992  1.00  0.00           H  
HETATM   21  H   UNK     1      41.634  20.946  69.860  1.00  0.00           H  
HETATM   22  H   UNK     1      40.862  20.363  68.245  1.00  0.00           H  
HETATM   23  H   UNK     1      35.419  19.423  72.497  1.00  0.00           H  
HETATM   24  H   UNK     1      36.777  19.150  71.208  1.00  0.00           H  
HETATM   25  H   UNK     1      41.355  18.070  70.102  1.00  0.00           H  
HETATM   26  H   UNK     1      42.919  19.059  69.788  1.00  0.00           H  
HETATM   27  H   UNK     1      34.684  20.878  70.806  1.00  0.00           H  
HETATM   28  H   UNK     1      36.431  21.183  70.172  1.00  0.00           H  
HETATM   29  H   UNK     1      41.716  17.060  68.086  1.00  0.00           H  
HETATM   30  H   UNK     1      43.106  18.293  67.689  1.00  0.00           H  
HETATM   31  H   UNK     1      34.775  22.752  72.072  1.00  0.00           H  
HETATM   32  H   UNK     1      36.385  22.223  72.840  1.00  0.00           H  
HETATM   33  H   UNK     1      36.385  23.163  71.233  1.00  0.00           H  
HETATM   34  H   UNK     1      40.679  17.988  66.306  1.00  0.00           H  
HETATM   35  H   UNK     1      40.375  19.446  67.423  1.00  0.00           H  
HETATM   36  H   UNK     1      41.837  19.446  66.270  1.00  0.00           H  
CONECT    1    4    2   13                                            
CONECT    2    1    3   14                                            
CONECT    3    2    5   15   16                                       
CONECT    4    6    1   17   18                                       
CONECT    5    7    3   19   20                                       
CONECT    6    8    4   21   22                                       
CONECT    7    9    5   23   24                                       
CONECT    8   10    6   25   26                                       
CONECT    9   11    7   27   28                                       
CONECT   10   12    8   29   30                                       
CONECT   11    9   31   32   33                                       
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    2                                                      
CONECT   15    3                                                      
CONECT   16    3                                                      
CONECT   17    4                                                      
CONECT   18    4                                                      
CONECT   19    5                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-139 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      29.116   3.449  47.683  1.00  0.00           C  
HETATM    2  C   UNK     1      29.979   3.040  46.431  1.00  0.00           C  
HETATM    3  C   UNK     1      31.512   3.144  46.673  1.00  0.00           C  
HETATM    4  C   UNK     1      29.752   2.953  48.937  1.00  0.00           C  
HETATM    5  C   UNK     1      32.282   4.024  45.714  1.00  0.00           C  
HETATM    6  C   UNK     1      29.994   4.084  49.960  1.00  0.00           C  
HETATM    7  C   UNK     1      33.219   5.020  46.423  1.00  0.00           C  
HETATM    8  C   UNK     1      29.336   5.452  49.607  1.00  0.00           C  
HETATM    9  C   UNK     1      32.963   6.514  46.203  1.00  0.00           C  
HETATM   10  C   UNK     1      28.581   6.104  50.764  1.00  0.00           C  
HETATM   11  C   UNK     1      31.535   6.694  45.585  1.00  0.00           C  
HETATM   12  C   UNK     1      28.196   5.308  52.010  1.00  0.00           C  
HETATM   13  H   UNK     1      29.033   4.585  47.727  1.00  0.00           H  
HETATM   14  H   UNK     1      28.079   2.984  47.586  1.00  0.00           H  
HETATM   15  H   UNK     1      29.703   3.725  45.564  1.00  0.00           H  
HETATM   16  H   UNK     1      29.748   1.946  46.209  1.00  0.00           H  
HETATM   17  H   UNK     1      31.946   2.092  46.605  1.00  0.00           H  
HETATM   18  H   UNK     1      31.626   3.634  47.696  1.00  0.00           H  
HETATM   19  H   UNK     1      29.070   2.172  49.410  1.00  0.00           H  
HETATM   20  H   UNK     1      30.766   2.510  48.662  1.00  0.00           H  
HETATM   21  H   UNK     1      31.536   4.613  45.085  1.00  0.00           H  
HETATM   22  H   UNK     1      32.934   3.340  45.077  1.00  0.00           H  
HETATM   23  H   UNK     1      29.580   3.744  50.966  1.00  0.00           H  
HETATM   24  H   UNK     1      31.119   4.268  49.966  1.00  0.00           H  
HETATM   25  H   UNK     1      33.142   4.823  47.543  1.00  0.00           H  
HETATM   26  H   UNK     1      34.244   4.831  45.961  1.00  0.00           H  
HETATM   27  H   UNK     1      30.157   6.167  49.269  1.00  0.00           H  
HETATM   28  H   UNK     1      28.567   5.244  48.792  1.00  0.00           H  
HETATM   29  H   UNK     1      33.746   6.935  45.490  1.00  0.00           H  
HETATM   30  H   UNK     1      33.029   7.069  47.196  1.00  0.00           H  
HETATM   31  H   UNK     1      28.308   7.169  50.698  1.00  0.00           H  
HETATM   32  H   UNK     1      31.074   5.671  45.385  1.00  0.00           H  
HETATM   33  H   UNK     1      30.876   7.272  46.313  1.00  0.00           H  
HETATM   34  H   UNK     1      31.616   7.272  44.605  1.00  0.00           H  
HETATM   35  H   UNK     1      28.463   4.242  52.087  1.00  0.00           H  
HETATM   36  H   UNK     1      27.651   5.800  52.831  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10    8   12   31                                            
CONECT   11    9   32   33   34                                       
CONECT   12   10   35   36                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-140 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      18.464  11.624  45.092  1.00  0.00           C  
HETATM    2  C   UNK     1      19.287  11.477  43.833  1.00  0.00           C  
HETATM    3  C   UNK     1      19.206  12.718  42.887  1.00  0.00           C  
HETATM    4  C   UNK     1      19.399  11.545  46.344  1.00  0.00           C  
HETATM    5  C   UNK     1      20.409  13.613  42.639  1.00  0.00           C  
HETATM    6  C   UNK     1      19.712  12.913  47.000  1.00  0.00           C  
HETATM    7  C   UNK     1      20.232  15.140  42.767  1.00  0.00           C  
HETATM    8  C   UNK     1      19.516  12.935  48.509  1.00  0.00           C  
HETATM    9  C   UNK     1      20.543  16.110  41.560  1.00  0.00           C  
HETATM   10  C   UNK     1      18.697  14.182  48.880  1.00  0.00           C  
HETATM   11  C   UNK     1      19.298  16.834  40.980  1.00  0.00           C  
HETATM   12  C   UNK     1      19.126  14.922  50.158  1.00  0.00           C  
HETATM   13  H   UNK     1      17.931  12.632  45.080  1.00  0.00           H  
HETATM   14  H   UNK     1      17.695  10.785  45.141  1.00  0.00           H  
HETATM   15  H   UNK     1      18.914  10.563  43.263  1.00  0.00           H  
HETATM   16  H   UNK     1      20.376  11.371  44.154  1.00  0.00           H  
HETATM   17  H   UNK     1      18.388  13.391  43.309  1.00  0.00           H  
HETATM   18  H   UNK     1      19.048  12.236  41.866  1.00  0.00           H  
HETATM   19  H   UNK     1      18.894  10.884  47.124  1.00  0.00           H  
HETATM   20  H   UNK     1      20.394  11.125  45.980  1.00  0.00           H  
HETATM   21  H   UNK     1      20.770  13.404  41.578  1.00  0.00           H  
HETATM   22  H   UNK     1      21.132  13.345  43.479  1.00  0.00           H  
HETATM   23  H   UNK     1      20.798  13.178  46.776  1.00  0.00           H  
HETATM   24  H   UNK     1      18.978  13.666  46.561  1.00  0.00           H  
HETATM   25  H   UNK     1      20.902  15.470  43.628  1.00  0.00           H  
HETATM   26  H   UNK     1      19.103  15.247  42.883  1.00  0.00           H  
HETATM   27  H   UNK     1      18.957  11.997  48.837  1.00  0.00           H  
HETATM   28  H   UNK     1      20.528  12.964  49.032  1.00  0.00           H  
HETATM   29  H   UNK     1      21.021  15.499  40.725  1.00  0.00           H  
HETATM   30  H   UNK     1      21.232  16.923  41.966  1.00  0.00           H  
HETATM   31  H   UNK     1      17.850  14.526  48.265  1.00  0.00           H  
HETATM   32  H   UNK     1      18.539  16.060  40.627  1.00  0.00           H  
HETATM   33  H   UNK     1      18.827  17.486  41.788  1.00  0.00           H  
HETATM   34  H   UNK     1      19.613  17.486  40.100  1.00  0.00           H  
HETATM   35  H   UNK     1      19.978  14.551  50.750  1.00  0.00           H  
HETATM   36  H   UNK     1      18.582  15.824  50.482  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10    8   12   31                                            
CONECT   11    9   32   33   34                                       
CONECT   12   10   35   36                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-141 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      43.365  13.424  42.074  1.00  0.00           C  
HETATM    2  C   UNK     1      44.276  14.657  42.344  1.00  0.00           C  
HETATM    3  C   UNK     1      44.076  15.894  41.456  1.00  0.00           C  
HETATM    4  C   UNK     1      42.181  13.763  41.212  1.00  0.00           C  
HETATM    5  C   UNK     1      45.376  16.257  40.705  1.00  0.00           C  
HETATM    6  C   UNK     1      40.948  13.348  42.042  1.00  0.00           C  
HETATM    7  C   UNK     1      46.552  15.354  41.123  1.00  0.00           C  
HETATM    8  C   UNK     1      40.066  14.512  42.535  1.00  0.00           C  
HETATM    9  C   UNK     1      47.938  15.996  41.438  1.00  0.00           C  
HETATM   10  C   UNK     1      38.537  14.216  42.361  1.00  0.00           C  
HETATM   11  C   UNK     1      49.102  15.762  40.548  1.00  0.00           C  
HETATM   12  C   UNK     1      38.182  12.866  41.784  1.00  0.00           C  
HETATM   13  H   UNK     1      42.988  13.022  43.072  1.00  0.00           H  
HETATM   14  H   UNK     1      43.988  12.647  41.518  1.00  0.00           H  
HETATM   15  H   UNK     1      45.357  14.317  42.218  1.00  0.00           H  
HETATM   16  H   UNK     1      43.993  15.003  43.392  1.00  0.00           H  
HETATM   17  H   UNK     1      43.766  16.775  42.110  1.00  0.00           H  
HETATM   18  H   UNK     1      43.268  15.660  40.688  1.00  0.00           H  
HETATM   19  H   UNK     1      42.218  13.181  40.233  1.00  0.00           H  
HETATM   20  H   UNK     1      42.156  14.869  40.935  1.00  0.00           H  
HETATM   21  H   UNK     1      45.643  17.341  40.934  1.00  0.00           H  
HETATM   22  H   UNK     1      45.193  16.105  39.590  1.00  0.00           H  
HETATM   23  H   UNK     1      40.302  12.665  41.397  1.00  0.00           H  
HETATM   24  H   UNK     1      41.353  12.840  42.979  1.00  0.00           H  
HETATM   25  H   UNK     1      46.225  14.796  42.061  1.00  0.00           H  
HETATM   26  H   UNK     1      46.753  14.728  40.191  1.00  0.00           H  
HETATM   27  H   UNK     1      40.280  14.692  43.640  1.00  0.00           H  
HETATM   28  H   UNK     1      40.317  15.429  41.906  1.00  0.00           H  
HETATM   29  H   UNK     1      48.054  16.630  42.331  1.00  0.00           H  
HETATM   30  H   UNK     1      37.766  14.950  42.642  1.00  0.00           H  
HETATM   31  H   UNK     1      48.993  15.128  39.653  1.00  0.00           H  
HETATM   32  H   UNK     1      50.075  16.221  40.782  1.00  0.00           H  
HETATM   33  H   UNK     1      38.979  12.156  41.514  1.00  0.00           H  
HETATM   34  H   UNK     1      37.126  12.592  41.635  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9   11    7   29                                            
CONECT   10   12    8   30                                            
CONECT   11    9   31   32                                            
CONECT   12   10   33   34                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-142 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      17.588  44.230  37.656  1.00  0.00           C  
HETATM    2  C   UNK     1      16.512  43.474  36.800  1.00  0.00           C  
HETATM    3  C   UNK     1      16.774  41.980  36.585  1.00  0.00           C  
HETATM    4  C   UNK     1      18.101  45.600  37.171  1.00  0.00           C  
HETATM    5  C   UNK     1      17.733  41.335  37.654  1.00  0.00           C  
HETATM    6  C   UNK     1      17.165  46.304  36.147  1.00  0.00           C  
HETATM    7  C   UNK     1      17.158  40.401  38.691  1.00  0.00           C  
HETATM    8  C   UNK     1      17.858  46.283  34.746  1.00  0.00           C  
HETATM    9  C   UNK     1      15.677  39.982  38.483  1.00  0.00           C  
HETATM   10  C   UNK     1      19.237  45.553  34.756  1.00  0.00           C  
HETATM   11  C   UNK     1      15.381  38.466  38.264  1.00  0.00           C  
HETATM   12  C   UNK     1      20.417  46.467  34.377  1.00  0.00           C  
HETATM   13  H   UNK     1      17.140  44.389  38.692  1.00  0.00           H  
HETATM   14  H   UNK     1      18.507  43.557  37.596  1.00  0.00           H  
HETATM   15  H   UNK     1      16.462  43.974  35.777  1.00  0.00           H  
HETATM   16  H   UNK     1      15.539  43.540  37.390  1.00  0.00           H  
HETATM   17  H   UNK     1      15.775  41.432  36.623  1.00  0.00           H  
HETATM   18  H   UNK     1      17.293  41.879  35.575  1.00  0.00           H  
HETATM   19  H   UNK     1      19.119  45.447  36.680  1.00  0.00           H  
HETATM   20  H   UNK     1      18.151  46.275  38.089  1.00  0.00           H  
HETATM   21  H   UNK     1      18.811  41.563  37.645  1.00  0.00           H  
HETATM   22  H   UNK     1      16.984  47.382  36.471  1.00  0.00           H  
HETATM   23  H   UNK     1      16.164  45.762  36.096  1.00  0.00           H  
HETATM   24  H   UNK     1      17.753  40.038  39.544  1.00  0.00           H  
HETATM   25  H   UNK     1      18.020  47.359  34.405  1.00  0.00           H  
HETATM   26  H   UNK     1      17.175  45.708  34.038  1.00  0.00           H  
HETATM   27  H   UNK     1      14.865  40.727  38.491  1.00  0.00           H  
HETATM   28  H   UNK     1      19.194  44.691  34.011  1.00  0.00           H  
HETATM   29  H   UNK     1      19.419  45.194  35.822  1.00  0.00           H  
HETATM   30  H   UNK     1      16.208  37.739  38.260  1.00  0.00           H  
HETATM   31  H   UNK     1      14.345  38.123  38.112  1.00  0.00           H  
HETATM   32  H   UNK     1      21.316  45.828  34.088  1.00  0.00           H  
HETATM   33  H   UNK     1      20.120  47.125  33.495  1.00  0.00           H  
HETATM   34  H   UNK     1      20.689  47.125  35.267  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21                                            
CONECT    6    8    4   22   23                                       
CONECT    7    5    9   24                                            
CONECT    8   10    6   25   26                                       
CONECT    9   11    7   27                                            
CONECT   10   12    8   28   29                                       
CONECT   11    9   30   31                                            
CONECT   12   10   32   33   34                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    6                                                      
CONECT   23    6                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28   10                                                      
CONECT   29   10                                                      
CONECT   30   11                                                      
CONECT   31   11                                                      
CONECT   32   12                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-143 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      14.240  33.491  44.160  1.00  0.00           C  
HETATM    2  C   UNK     1      13.999  32.255  44.913  1.00  0.00           C  
HETATM    3  C   UNK     1      15.285  31.677  45.552  1.00  0.00           C  
HETATM    4  C   UNK     1      15.588  34.052  44.580  1.00  0.00           C  
HETATM    5  C   UNK     1      15.659  30.283  44.978  1.00  0.00           C  
HETATM    6  C   UNK     1      16.532  34.580  43.462  1.00  0.00           C  
HETATM    7  C   UNK     1      14.378  29.510  44.625  1.00  0.00           C  
HETATM    8  C   UNK     1      15.764  34.988  42.171  1.00  0.00           C  
HETATM    9  C   UNK     1      14.529  28.119  45.137  1.00  0.00           C  
HETATM   10  C   UNK     1      15.739  36.499  41.817  1.00  0.00           C  
HETATM   11  C   UNK     1      15.891  27.954  45.820  1.00  0.00           C  
HETATM   12  C   UNK     1      16.105  37.459  42.947  1.00  0.00           C  
HETATM   13  H   UNK     1      13.419  34.248  44.388  1.00  0.00           H  
HETATM   14  H   UNK     1      14.237  33.275  43.040  1.00  0.00           H  
HETATM   15  H   UNK     1      13.249  32.476  45.743  1.00  0.00           H  
HETATM   16  H   UNK     1      13.605  31.478  44.178  1.00  0.00           H  
HETATM   17  H   UNK     1      16.147  32.397  45.356  1.00  0.00           H  
HETATM   18  H   UNK     1      15.090  31.551  46.669  1.00  0.00           H  
HETATM   19  H   UNK     1      16.144  33.225  45.133  1.00  0.00           H  
HETATM   20  H   UNK     1      15.335  34.973  45.203  1.00  0.00           H  
HETATM   21  H   UNK     1      16.253  29.698  45.757  1.00  0.00           H  
HETATM   22  H   UNK     1      16.292  30.417  44.039  1.00  0.00           H  
HETATM   23  H   UNK     1      17.279  33.761  43.198  1.00  0.00           H  
HETATM   24  H   UNK     1      17.052  35.512  43.862  1.00  0.00           H  
HETATM   25  H   UNK     1      13.477  30.008  45.115  1.00  0.00           H  
HETATM   26  H   UNK     1      14.215  29.503  43.497  1.00  0.00           H  
HETATM   27  H   UNK     1      14.683  34.645  42.290  1.00  0.00           H  
HETATM   28  H   UNK     1      16.333  34.492  41.317  1.00  0.00           H  
HETATM   29  H   UNK     1      13.701  27.903  45.891  1.00  0.00           H  
HETATM   30  H   UNK     1      14.460  27.391  44.263  1.00  0.00           H  
HETATM   31  H   UNK     1      15.473  36.858  40.810  1.00  0.00           H  
HETATM   32  H   UNK     1      16.126  26.844  45.938  1.00  0.00           H  
HETATM   33  H   UNK     1      16.698  28.447  45.184  1.00  0.00           H  
HETATM   34  H   UNK     1      15.863  28.447  46.848  1.00  0.00           H  
HETATM   35  H   UNK     1      16.366  37.065  43.942  1.00  0.00           H  
HETATM   36  H   UNK     1      16.108  38.546  42.767  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9    7   11   29   30                                       
CONECT   10    8   12   31                                            
CONECT   11    9   32   33   34                                       
CONECT   12   10   35   36                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-144 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      19.389  17.865  28.966  1.00  0.00           C  
HETATM    2  C   UNK     1      18.272  16.906  28.559  1.00  0.00           C  
HETATM    3  C   UNK     1      18.472  16.106  27.232  1.00  0.00           C  
HETATM    4  C   UNK     1      19.205  19.385  28.627  1.00  0.00           C  
HETATM    5  C   UNK     1      19.890  16.273  26.648  1.00  0.00           C  
HETATM    6  C   UNK     1      17.721  19.745  28.627  1.00  0.00           C  
HETATM    7  C   UNK     1      20.621  14.924  26.477  1.00  0.00           C  
HETATM    8  C   UNK     1      17.520  20.980  29.483  1.00  0.00           C  
HETATM    9  C   UNK     1      20.026  13.769  27.282  1.00  0.00           C  
HETATM   10  C   UNK     1      18.857  21.483  30.052  1.00  0.00           C  
HETATM   11  C   UNK     1      19.772  12.642  26.246  1.00  0.00           C  
HETATM   12  C   UNK     1      19.265  22.902  29.693  1.00  0.00           C  
HETATM   13  H   UNK     1      19.515  17.781  30.095  1.00  0.00           H  
HETATM   14  H   UNK     1      20.288  17.540  28.345  1.00  0.00           H  
HETATM   15  H   UNK     1      17.316  17.517  28.451  1.00  0.00           H  
HETATM   16  H   UNK     1      18.247  16.116  29.380  1.00  0.00           H  
HETATM   17  H   UNK     1      17.714  16.475  26.465  1.00  0.00           H  
HETATM   18  H   UNK     1      18.324  15.001  27.470  1.00  0.00           H  
HETATM   19  H   UNK     1      19.644  19.599  27.597  1.00  0.00           H  
HETATM   20  H   UNK     1      19.741  20.011  29.415  1.00  0.00           H  
HETATM   21  H   UNK     1      20.499  16.933  27.350  1.00  0.00           H  
HETATM   22  H   UNK     1      19.786  16.745  25.615  1.00  0.00           H  
HETATM   23  H   UNK     1      17.378  19.957  27.561  1.00  0.00           H  
HETATM   24  H   UNK     1      17.112  18.878  29.048  1.00  0.00           H  
HETATM   25  H   UNK     1      20.589  14.640  25.373  1.00  0.00           H  
HETATM   26  H   UNK     1      21.679  15.079  26.870  1.00  0.00           H  
HETATM   27  H   UNK     1      17.053  21.802  28.846  1.00  0.00           H  
HETATM   28  H   UNK     1      16.835  20.710  30.353  1.00  0.00           H  
HETATM   29  H   UNK     1      19.048  14.087  27.775  1.00  0.00           H  
HETATM   30  H   UNK     1      20.721  13.430  28.119  1.00  0.00           H  
HETATM   31  H   UNK     1      19.489  20.845  30.690  1.00  0.00           H  
HETATM   32  H   UNK     1      18.650  12.495  26.111  1.00  0.00           H  
HETATM   33  H   UNK     1      20.240  12.931  25.247  1.00  0.00           H  
HETATM   34  H   UNK     1      20.240  11.671  26.618  1.00  0.00           H  
HETATM   35  H   UNK     1      18.613  23.517  29.053  1.00  0.00           H  
HETATM   36  H   UNK     1      20.213  23.316  30.072  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10    8   12   31                                            
CONECT   11    9   32   33   34                                       
CONECT   12   10   35   36                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-145 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      46.822  33.568  66.481  1.00  0.00           C  
HETATM    2  C   UNK     1      47.089  34.823  65.648  1.00  0.00           C  
HETATM    3  C   UNK     1      45.730  35.628  65.586  1.00  0.00           C  
HETATM    4  C   UNK     1      47.439  32.313  65.838  1.00  0.00           C  
HETATM    5  C   UNK     1      45.357  36.093  64.177  1.00  0.00           C  
HETATM    6  C   UNK     1      48.168  32.356  64.499  1.00  0.00           C  
HETATM    7  C   UNK     1      45.351  37.599  63.950  1.00  0.00           C  
HETATM    8  C   UNK     1      47.578  31.164  63.693  1.00  0.00           C  
HETATM    9  C   UNK     1      44.116  38.230  63.363  1.00  0.00           C  
HETATM   10  C   UNK     1      46.597  31.313  62.519  1.00  0.00           C  
HETATM   11  C   UNK     1      43.244  37.164  62.742  1.00  0.00           C  
HETATM   12  C   UNK     1      46.213  32.806  62.334  1.00  0.00           C  
HETATM   13  H   UNK     1      47.273  33.710  67.519  1.00  0.00           H  
HETATM   14  H   UNK     1      45.694  33.416  66.542  1.00  0.00           H  
HETATM   15  H   UNK     1      47.422  34.534  64.597  1.00  0.00           H  
HETATM   16  H   UNK     1      47.917  35.454  66.113  1.00  0.00           H  
HETATM   17  H   UNK     1      45.824  36.546  66.255  1.00  0.00           H  
HETATM   18  H   UNK     1      44.906  34.921  65.933  1.00  0.00           H  
HETATM   19  H   UNK     1      46.585  31.569  65.709  1.00  0.00           H  
HETATM   20  H   UNK     1      48.288  32.072  66.560  1.00  0.00           H  
HETATM   21  H   UNK     1      44.312  35.701  63.946  1.00  0.00           H  
HETATM   22  H   UNK     1      46.172  35.683  63.493  1.00  0.00           H  
HETATM   23  H   UNK     1      49.291  32.226  64.648  1.00  0.00           H  
HETATM   24  H   UNK     1      48.029  33.353  63.963  1.00  0.00           H  
HETATM   25  H   UNK     1      46.217  37.838  63.249  1.00  0.00           H  
HETATM   26  H   UNK     1      45.419  38.041  64.999  1.00  0.00           H  
HETATM   27  H   UNK     1      47.044  30.509  64.459  1.00  0.00           H  
HETATM   28  H   UNK     1      48.508  30.794  63.148  1.00  0.00           H  
HETATM   29  H   UNK     1      44.419  38.984  62.563  1.00  0.00           H  
HETATM   30  H   UNK     1      43.534  38.759  64.188  1.00  0.00           H  
HETATM   31  H   UNK     1      45.656  30.706  62.733  1.00  0.00           H  
HETATM   32  H   UNK     1      47.093  30.934  61.565  1.00  0.00           H  
HETATM   33  H   UNK     1      42.147  37.431  62.898  1.00  0.00           H  
HETATM   34  H   UNK     1      43.464  37.096  61.625  1.00  0.00           H  
HETATM   35  H   UNK     1      43.463  36.159  63.234  1.00  0.00           H  
HETATM   36  H   UNK     1      45.078  32.909  62.321  1.00  0.00           H  
HETATM   37  H   UNK     1      46.640  33.418  63.196  1.00  0.00           H  
HETATM   38  H   UNK     1      46.640  33.189  61.348  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10   12    8   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-146 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      33.056  10.334  68.970  1.00  0.00           C  
HETATM    2  C   UNK     1      32.617  10.486  67.498  1.00  0.00           C  
HETATM    3  C   UNK     1      32.949  11.835  66.819  1.00  0.00           C  
HETATM    4  C   UNK     1      33.976  11.434  69.544  1.00  0.00           C  
HETATM    5  C   UNK     1      33.920  11.840  65.570  1.00  0.00           C  
HETATM    6  C   UNK     1      35.244  10.764  70.257  1.00  0.00           C  
HETATM    7  C   UNK     1      34.499  10.498  65.184  1.00  0.00           C  
HETATM    8  C   UNK     1      36.498  10.879  69.336  1.00  0.00           C  
HETATM    9  C   UNK     1      35.991  10.179  64.909  1.00  0.00           C  
HETATM   10  C   UNK     1      37.231   9.559  69.035  1.00  0.00           C  
HETATM   11  C   UNK     1      37.071  11.251  65.139  1.00  0.00           C  
HETATM   12  C   UNK     1      36.687   8.383  69.766  1.00  0.00           C  
HETATM   13  H   UNK     1      32.727   9.480  69.583  1.00  0.00           H  
HETATM   14  H   UNK     1      32.096   9.678  66.961  1.00  0.00           H  
HETATM   15  H   UNK     1      32.518  12.775  67.198  1.00  0.00           H  
HETATM   16  H   UNK     1      34.331  12.110  68.698  1.00  0.00           H  
HETATM   17  H   UNK     1      33.395  12.048  70.309  1.00  0.00           H  
HETATM   18  H   UNK     1      34.159  12.762  65.017  1.00  0.00           H  
HETATM   19  H   UNK     1      35.025   9.663  70.460  1.00  0.00           H  
HETATM   20  H   UNK     1      35.450  11.305  71.239  1.00  0.00           H  
HETATM   21  H   UNK     1      33.789   9.662  65.087  1.00  0.00           H  
HETATM   22  H   UNK     1      37.239  11.584  69.841  1.00  0.00           H  
HETATM   23  H   UNK     1      36.111  11.256  68.332  1.00  0.00           H  
HETATM   24  H   UNK     1      36.280   9.179  64.549  1.00  0.00           H  
HETATM   25  H   UNK     1      37.152   9.353  67.917  1.00  0.00           H  
HETATM   26  H   UNK     1      38.308   9.694  69.383  1.00  0.00           H  
HETATM   27  H   UNK     1      38.071  10.745  65.351  1.00  0.00           H  
HETATM   28  H   UNK     1      37.165  11.901  64.207  1.00  0.00           H  
HETATM   29  H   UNK     1      36.778  11.901  66.028  1.00  0.00           H  
HETATM   30  H   UNK     1      35.548   8.416  69.746  1.00  0.00           H  
HETATM   31  H   UNK     1      37.049   7.425  69.266  1.00  0.00           H  
HETATM   32  H   UNK     1      37.049   8.408  70.847  1.00  0.00           H  
CONECT    1    2    4   13                                            
CONECT    2    3    1   14                                            
CONECT    3    5    2   15                                            
CONECT    4    1    6   16   17                                       
CONECT    5    7    3   18                                            
CONECT    6    8    4   19   20                                       
CONECT    7    9    5   21                                            
CONECT    8   10    6   22   23                                       
CONECT    9   11    7   24                                            
CONECT   10    8   12   25   26                                       
CONECT   11    9   27   28   29                                       
CONECT   12   10   30   31   32                                       
CONECT   13    1                                                      
CONECT   14    2                                                      
CONECT   15    3                                                      
CONECT   16    4                                                      
CONECT   17    4                                                      
CONECT   18    5                                                      
CONECT   19    6                                                      
CONECT   20    6                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25   10                                                      
CONECT   26   10                                                      
CONECT   27   11                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   12                                                      
MASTER        0    0    0    0    0    0    0    0   32    0   32    0
END
COMPND    Dodecane-147 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      41.782   2.261  65.340  1.00  0.00           C  
HETATM    2  C   UNK     1      42.296   0.930  64.859  1.00  0.00           C  
HETATM    3  C   UNK     1      41.881   0.456  63.437  1.00  0.00           C  
HETATM    4  C   UNK     1      40.701   2.170  66.449  1.00  0.00           C  
HETATM    5  C   UNK     1      42.995  -0.406  62.873  1.00  0.00           C  
HETATM    6  C   UNK     1      39.474   3.020  65.991  1.00  0.00           C  
HETATM    7  C   UNK     1      43.901  -1.131  63.841  1.00  0.00           C  
HETATM    8  C   UNK     1      39.197   4.295  66.844  1.00  0.00           C  
HETATM    9  C   UNK     1      45.455  -0.955  63.654  1.00  0.00           C  
HETATM   10  C   UNK     1      40.074   4.667  68.045  1.00  0.00           C  
HETATM   11  C   UNK     1      45.804  -0.386  62.247  1.00  0.00           C  
HETATM   12  C   UNK     1      39.381   5.024  69.391  1.00  0.00           C  
HETATM   13  H   UNK     1      42.663   2.856  65.749  1.00  0.00           H  
HETATM   14  H   UNK     1      41.285   2.760  64.443  1.00  0.00           H  
HETATM   15  H   UNK     1      41.936   0.141  65.598  1.00  0.00           H  
HETATM   16  H   UNK     1      43.426   1.069  64.794  1.00  0.00           H  
HETATM   17  H   UNK     1      41.716   1.360  62.763  1.00  0.00           H  
HETATM   18  H   UNK     1      40.913  -0.143  63.493  1.00  0.00           H  
HETATM   19  H   UNK     1      40.387   1.084  66.596  1.00  0.00           H  
HETATM   20  H   UNK     1      41.111   2.563  67.437  1.00  0.00           H  
HETATM   21  H   UNK     1      42.507  -1.196  62.211  1.00  0.00           H  
HETATM   22  H   UNK     1      43.682   0.333  62.344  1.00  0.00           H  
HETATM   23  H   UNK     1      38.849   2.740  65.128  1.00  0.00           H  
HETATM   24  H   UNK     1      43.640  -0.767  64.890  1.00  0.00           H  
HETATM   25  H   UNK     1      43.708  -2.237  63.647  1.00  0.00           H  
HETATM   26  H   UNK     1      38.349   4.946  66.576  1.00  0.00           H  
HETATM   27  H   UNK     1      45.959  -1.970  63.777  1.00  0.00           H  
HETATM   28  H   UNK     1      45.827  -0.217  64.439  1.00  0.00           H  
HETATM   29  H   UNK     1      41.171   4.681  67.957  1.00  0.00           H  
HETATM   30  H   UNK     1      44.842  -0.156  61.680  1.00  0.00           H  
HETATM   31  H   UNK     1      46.413   0.571  62.365  1.00  0.00           H  
HETATM   32  H   UNK     1      46.413  -1.155  61.666  1.00  0.00           H  
HETATM   33  H   UNK     1      38.282   5.006  69.466  1.00  0.00           H  
HETATM   34  H   UNK     1      39.989   5.294  70.268  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    4    8   23                                            
CONECT    7    5    9   24   25                                       
CONECT    8    6   10   26                                            
CONECT    9   11    7   27   28                                       
CONECT   10    8   12   29                                            
CONECT   11    9   30   31   32                                       
CONECT   12   10   33   34                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    7                                                      
CONECT   25    7                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   11                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-148 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      10.945  41.647  63.081  1.00  0.00           C  
HETATM    2  C   UNK     1      11.690  42.699  62.171  1.00  0.00           C  
HETATM    3  C   UNK     1      10.766  43.773  61.629  1.00  0.00           C  
HETATM    4  C   UNK     1       9.517  42.081  63.298  1.00  0.00           C  
HETATM    5  C   UNK     1      11.319  45.167  61.960  1.00  0.00           C  
HETATM    6  C   UNK     1       9.052  42.552  64.740  1.00  0.00           C  
HETATM    7  C   UNK     1      12.319  45.198  63.121  1.00  0.00           C  
HETATM    8  C   UNK     1      10.078  42.763  65.829  1.00  0.00           C  
HETATM    9  C   UNK     1      12.179  46.274  64.200  1.00  0.00           C  
HETATM   10  C   UNK     1      10.135  44.208  66.306  1.00  0.00           C  
HETATM   11  C   UNK     1      11.077  47.351  63.775  1.00  0.00           C  
HETATM   12  C   UNK     1       8.959  45.054  65.760  1.00  0.00           C  
HETATM   13  H   UNK     1      10.958  40.628  62.570  1.00  0.00           H  
HETATM   14  H   UNK     1      11.475  41.577  64.088  1.00  0.00           H  
HETATM   15  H   UNK     1      12.163  42.149  61.292  1.00  0.00           H  
HETATM   16  H   UNK     1      12.472  43.217  62.819  1.00  0.00           H  
HETATM   17  H   UNK     1       9.735  43.655  62.100  1.00  0.00           H  
HETATM   18  H   UNK     1      10.692  43.662  60.497  1.00  0.00           H  
HETATM   19  H   UNK     1       8.801  42.070  62.460  1.00  0.00           H  
HETATM   20  H   UNK     1      11.840  45.572  61.031  1.00  0.00           H  
HETATM   21  H   UNK     1      10.428  45.799  62.285  1.00  0.00           H  
HETATM   22  H   UNK     1       7.985  42.726  64.947  1.00  0.00           H  
HETATM   23  H   UNK     1      12.251  44.189  63.647  1.00  0.00           H  
HETATM   24  H   UNK     1      13.311  45.448  62.617  1.00  0.00           H  
HETATM   25  H   UNK     1       9.813  42.096  66.715  1.00  0.00           H  
HETATM   26  H   UNK     1      11.100  42.500  65.397  1.00  0.00           H  
HETATM   27  H   UNK     1      11.866  45.784  65.180  1.00  0.00           H  
HETATM   28  H   UNK     1      13.181  46.802  64.326  1.00  0.00           H  
HETATM   29  H   UNK     1      11.115  44.672  65.953  1.00  0.00           H  
HETATM   30  H   UNK     1      10.063  44.203  67.443  1.00  0.00           H  
HETATM   31  H   UNK     1      10.139  46.813  63.414  1.00  0.00           H  
HETATM   32  H   UNK     1      10.819  48.004  64.673  1.00  0.00           H  
HETATM   33  H   UNK     1      11.488  48.004  62.936  1.00  0.00           H  
HETATM   34  H   UNK     1       8.138  44.362  65.379  1.00  0.00           H  
HETATM   35  H   UNK     1       8.546  45.712  66.594  1.00  0.00           H  
HETATM   36  H   UNK     1       9.329  45.711  64.905  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19                                            
CONECT    5    3    7   20   21                                       
CONECT    6    4    8   22                                            
CONECT    7    5    9   23   24                                       
CONECT    8    6   10   25   26                                       
CONECT    9    7   11   27   28                                       
CONECT   10   12    8   29   30                                       
CONECT   11    9   31   32   33                                       
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    5                                                      
CONECT   21    5                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-149 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      47.385   8.653  36.482  1.00  0.00           C  
HETATM    2  C   UNK     1      47.570   8.989  37.972  1.00  0.00           C  
HETATM    3  C   UNK     1      46.435   8.366  38.785  1.00  0.00           C  
HETATM    4  C   UNK     1      46.296   7.679  36.052  1.00  0.00           C  
HETATM    5  C   UNK     1      45.413   9.450  39.302  1.00  0.00           C  
HETATM    6  C   UNK     1      46.692   6.365  35.250  1.00  0.00           C  
HETATM    7  C   UNK     1      45.128   9.210  40.802  1.00  0.00           C  
HETATM    8  C   UNK     1      47.915   6.671  34.362  1.00  0.00           C  
HETATM    9  C   UNK     1      45.548  10.380  41.721  1.00  0.00           C  
HETATM   10  C   UNK     1      49.196   6.049  34.892  1.00  0.00           C  
HETATM   11  C   UNK     1      46.762  10.243  42.649  1.00  0.00           C  
HETATM   12  C   UNK     1      49.781   5.041  33.952  1.00  0.00           C  
HETATM   13  H   UNK     1      48.376   8.222  36.116  1.00  0.00           H  
HETATM   14  H   UNK     1      47.048   9.643  36.028  1.00  0.00           H  
HETATM   15  H   UNK     1      48.568   8.573  38.334  1.00  0.00           H  
HETATM   16  H   UNK     1      47.554  10.121  38.109  1.00  0.00           H  
HETATM   17  H   UNK     1      45.878   7.619  38.127  1.00  0.00           H  
HETATM   18  H   UNK     1      46.894   7.852  39.694  1.00  0.00           H  
HETATM   19  H   UNK     1      45.570   8.262  35.394  1.00  0.00           H  
HETATM   20  H   UNK     1      45.890   7.278  37.039  1.00  0.00           H  
HETATM   21  H   UNK     1      45.858  10.490  39.161  1.00  0.00           H  
HETATM   22  H   UNK     1      44.441   9.371  38.711  1.00  0.00           H  
HETATM   23  H   UNK     1      45.817   6.037  34.597  1.00  0.00           H  
HETATM   24  H   UNK     1      46.945   5.528  35.982  1.00  0.00           H  
HETATM   25  H   UNK     1      44.009   9.038  40.930  1.00  0.00           H  
HETATM   26  H   UNK     1      45.752   8.308  41.114  1.00  0.00           H  
HETATM   27  H   UNK     1      48.054   7.801  34.309  1.00  0.00           H  
HETATM   28  H   UNK     1      47.715   6.221  33.334  1.00  0.00           H  
HETATM   29  H   UNK     1      44.971  11.318  41.709  1.00  0.00           H  
HETATM   30  H   UNK     1      48.969   5.535  35.883  1.00  0.00           H  
HETATM   31  H   UNK     1      49.960   6.887  35.016  1.00  0.00           H  
HETATM   32  H   UNK     1      47.341   9.306  42.664  1.00  0.00           H  
HETATM   33  H   UNK     1      47.054  11.082  43.301  1.00  0.00           H  
HETATM   34  H   UNK     1      48.940   4.478  33.427  1.00  0.00           H  
HETATM   35  H   UNK     1      50.424   5.574  33.176  1.00  0.00           H  
HETATM   36  H   UNK     1      50.424   4.304  34.538  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9    7   11   29                                            
CONECT   10   12    8   30   31                                       
CONECT   11    9   32   33                                            
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-150 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      43.734  37.137  33.283  1.00  0.00           C  
HETATM    2  C   UNK     1      43.297  36.846  31.815  1.00  0.00           C  
HETATM    3  C   UNK     1      44.007  35.776  31.034  1.00  0.00           C  
HETATM    4  C   UNK     1      44.113  38.591  33.400  1.00  0.00           C  
HETATM    5  C   UNK     1      44.924  34.854  31.926  1.00  0.00           C  
HETATM    6  C   UNK     1      42.913  39.540  33.064  1.00  0.00           C  
HETATM    7  C   UNK     1      44.490  33.452  31.988  1.00  0.00           C  
HETATM    8  C   UNK     1      43.330  40.721  32.096  1.00  0.00           C  
HETATM    9  C   UNK     1      43.111  33.014  31.449  1.00  0.00           C  
HETATM   10  C   UNK     1      44.764  40.732  31.578  1.00  0.00           C  
HETATM   11  C   UNK     1      43.164  31.965  30.297  1.00  0.00           C  
HETATM   12  C   UNK     1      45.784  41.855  32.000  1.00  0.00           C  
HETATM   13  H   UNK     1      42.871  36.907  33.991  1.00  0.00           H  
HETATM   14  H   UNK     1      44.626  36.482  33.557  1.00  0.00           H  
HETATM   15  H   UNK     1      43.419  37.818  31.233  1.00  0.00           H  
HETATM   16  H   UNK     1      42.237  36.442  31.924  1.00  0.00           H  
HETATM   17  H   UNK     1      43.225  35.122  30.524  1.00  0.00           H  
HETATM   18  H   UNK     1      44.686  36.301  30.284  1.00  0.00           H  
HETATM   19  H   UNK     1      44.967  38.809  32.677  1.00  0.00           H  
HETATM   20  H   UNK     1      44.425  38.787  34.479  1.00  0.00           H  
HETATM   21  H   UNK     1      45.981  34.883  31.500  1.00  0.00           H  
HETATM   22  H   UNK     1      44.865  35.263  32.989  1.00  0.00           H  
HETATM   23  H   UNK     1      42.515  39.985  34.036  1.00  0.00           H  
HETATM   24  H   UNK     1      42.117  38.920  32.533  1.00  0.00           H  
HETATM   25  H   UNK     1      44.515  33.155  33.089  1.00  0.00           H  
HETATM   26  H   UNK     1      45.211  32.938  31.271  1.00  0.00           H  
HETATM   27  H   UNK     1      43.163  41.699  32.658  1.00  0.00           H  
HETATM   28  H   UNK     1      42.686  40.577  31.167  1.00  0.00           H  
HETATM   29  H   UNK     1      42.572  33.941  31.060  1.00  0.00           H  
HETATM   30  H   UNK     1      42.571  32.511  32.317  1.00  0.00           H  
HETATM   31  H   UNK     1      45.095  39.935  30.892  1.00  0.00           H  
HETATM   32  H   UNK     1      42.103  31.685  29.989  1.00  0.00           H  
HETATM   33  H   UNK     1      43.714  32.410  29.403  1.00  0.00           H  
HETATM   34  H   UNK     1      43.714  31.034  30.657  1.00  0.00           H  
HETATM   35  H   UNK     1      45.466  42.658  32.684  1.00  0.00           H  
HETATM   36  H   UNK     1      46.814  41.839  31.610  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10   12    8   31                                            
CONECT   11    9   32   33   34                                       
CONECT   12   10   35   36                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-151 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      19.432   3.437  33.490  1.00  0.00           C  
HETATM    2  C   UNK     1      20.962   3.716  33.291  1.00  0.00           C  
HETATM    3  C   UNK     1      21.219   5.280  33.296  1.00  0.00           C  
HETATM    4  C   UNK     1      18.788   4.555  34.385  1.00  0.00           C  
HETATM    5  C   UNK     1      21.910   5.911  32.106  1.00  0.00           C  
HETATM    6  C   UNK     1      18.207   4.035  35.721  1.00  0.00           C  
HETATM    7  C   UNK     1      22.533   4.773  31.289  1.00  0.00           C  
HETATM    8  C   UNK     1      18.517   2.521  35.966  1.00  0.00           C  
HETATM    9  C   UNK     1      22.205   4.844  29.757  1.00  0.00           C  
HETATM   10  C   UNK     1      19.448   2.446  37.226  1.00  0.00           C  
HETATM   11  C   UNK     1      21.227   5.940  29.390  1.00  0.00           C  
HETATM   12  C   UNK     1      19.608   3.781  37.953  1.00  0.00           C  
HETATM   13  H   UNK     1      18.916   3.424  32.474  1.00  0.00           H  
HETATM   14  H   UNK     1      19.302   2.428  34.006  1.00  0.00           H  
HETATM   15  H   UNK     1      21.301   3.278  32.294  1.00  0.00           H  
HETATM   16  H   UNK     1      21.550   3.231  34.139  1.00  0.00           H  
HETATM   17  H   UNK     1      21.853   5.512  34.214  1.00  0.00           H  
HETATM   18  H   UNK     1      20.172   5.730  33.276  1.00  0.00           H  
HETATM   19  H   UNK     1      19.589   5.332  34.621  1.00  0.00           H  
HETATM   20  H   UNK     1      17.916   4.990  33.794  1.00  0.00           H  
HETATM   21  H   UNK     1      22.723   6.627  32.461  1.00  0.00           H  
HETATM   22  H   UNK     1      21.169   6.504  31.475  1.00  0.00           H  
HETATM   23  H   UNK     1      18.657   4.641  36.575  1.00  0.00           H  
HETATM   24  H   UNK     1      17.074   4.150  35.672  1.00  0.00           H  
HETATM   25  H   UNK     1      22.141   3.783  31.696  1.00  0.00           H  
HETATM   26  H   UNK     1      23.664   4.870  31.393  1.00  0.00           H  
HETATM   27  H   UNK     1      17.550   1.949  36.158  1.00  0.00           H  
HETATM   28  H   UNK     1      19.022   2.055  35.056  1.00  0.00           H  
HETATM   29  H   UNK     1      21.760   3.844  29.439  1.00  0.00           H  
HETATM   30  H   UNK     1      23.183   5.078  29.220  1.00  0.00           H  
HETATM   31  H   UNK     1      19.005   1.689  37.955  1.00  0.00           H  
HETATM   32  H   UNK     1      20.483   2.141  36.858  1.00  0.00           H  
HETATM   33  H   UNK     1      20.161   5.557  29.518  1.00  0.00           H  
HETATM   34  H   UNK     1      21.392   6.840  30.070  1.00  0.00           H  
HETATM   35  H   UNK     1      21.392   6.248  28.305  1.00  0.00           H  
HETATM   36  H   UNK     1      18.579   4.212  38.187  1.00  0.00           H  
HETATM   37  H   UNK     1      20.182   3.618  38.924  1.00  0.00           H  
HETATM   38  H   UNK     1      20.182   4.508  37.289  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10    8   12   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-152 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      12.295  19.580  48.238  1.00  0.00           C  
HETATM    2  C   UNK     1      13.069  19.730  49.577  1.00  0.00           C  
HETATM    3  C   UNK     1      14.390  19.070  49.739  1.00  0.00           C  
HETATM    4  C   UNK     1      12.825  18.418  47.329  1.00  0.00           C  
HETATM    5  C   UNK     1      15.531  20.043  49.998  1.00  0.00           C  
HETATM    6  C   UNK     1      11.788  17.350  46.899  1.00  0.00           C  
HETATM    7  C   UNK     1      16.683  19.817  49.035  1.00  0.00           C  
HETATM    8  C   UNK     1      11.991  15.900  47.265  1.00  0.00           C  
HETATM    9  C   UNK     1      16.590  20.339  47.576  1.00  0.00           C  
HETATM   10  C   UNK     1      11.052  15.360  48.427  1.00  0.00           C  
HETATM   11  C   UNK     1      16.576  19.252  46.508  1.00  0.00           C  
HETATM   12  C   UNK     1       9.699  16.054  48.706  1.00  0.00           C  
HETATM   13  H   UNK     1      12.385  20.558  47.659  1.00  0.00           H  
HETATM   14  H   UNK     1      11.216  19.328  48.504  1.00  0.00           H  
HETATM   15  H   UNK     1      13.234  20.846  49.740  1.00  0.00           H  
HETATM   16  H   UNK     1      12.406  19.187  50.329  1.00  0.00           H  
HETATM   17  H   UNK     1      14.327  18.348  50.619  1.00  0.00           H  
HETATM   18  H   UNK     1      14.621  18.538  48.757  1.00  0.00           H  
HETATM   19  H   UNK     1      13.656  17.885  47.898  1.00  0.00           H  
HETATM   20  H   UNK     1      13.160  18.920  46.362  1.00  0.00           H  
HETATM   21  H   UNK     1      15.907  19.900  51.065  1.00  0.00           H  
HETATM   22  H   UNK     1      15.140  21.103  49.845  1.00  0.00           H  
HETATM   23  H   UNK     1      11.723  17.394  45.762  1.00  0.00           H  
HETATM   24  H   UNK     1      10.859  17.638  47.494  1.00  0.00           H  
HETATM   25  H   UNK     1      16.842  18.690  48.971  1.00  0.00           H  
HETATM   26  H   UNK     1      17.526  20.440  49.483  1.00  0.00           H  
HETATM   27  H   UNK     1      11.798  15.271  46.334  1.00  0.00           H  
HETATM   28  H   UNK     1      13.059  15.818  47.656  1.00  0.00           H  
HETATM   29  H   UNK     1      17.487  21.015  47.383  1.00  0.00           H  
HETATM   30  H   UNK     1      15.591  20.883  47.493  1.00  0.00           H  
HETATM   31  H   UNK     1      11.364  14.494  49.031  1.00  0.00           H  
HETATM   32  H   UNK     1      15.498  18.988  46.248  1.00  0.00           H  
HETATM   33  H   UNK     1      17.110  19.630  45.575  1.00  0.00           H  
HETATM   34  H   UNK     1      17.110  18.325  46.903  1.00  0.00           H  
HETATM   35  H   UNK     1       9.389  16.921  48.101  1.00  0.00           H  
HETATM   36  H   UNK     1       9.045  15.683  49.511  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10    8   12   31                                            
CONECT   11    9   32   33   34                                       
CONECT   12   10   35   36                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-153 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      46.868   4.381  28.584  1.00  0.00           C  
HETATM    2  C   UNK     1      45.852   3.900  29.641  1.00  0.00           C  
HETATM    3  C   UNK     1      45.243   2.488  29.446  1.00  0.00           C  
HETATM    4  C   UNK     1      47.252   3.448  27.395  1.00  0.00           C  
HETATM    5  C   UNK     1      43.716   2.395  29.680  1.00  0.00           C  
HETATM    6  C   UNK     1      46.866   3.948  25.953  1.00  0.00           C  
HETATM    7  C   UNK     1      42.895   3.597  30.113  1.00  0.00           C  
HETATM    8  C   UNK     1      46.096   2.911  25.155  1.00  0.00           C  
HETATM    9  C   UNK     1      41.987   4.308  29.089  1.00  0.00           C  
HETATM   10  C   UNK     1      44.739   3.397  24.528  1.00  0.00           C  
HETATM   11  C   UNK     1      41.841   3.566  27.689  1.00  0.00           C  
HETATM   12  C   UNK     1      44.538   4.938  24.548  1.00  0.00           C  
HETATM   13  H   UNK     1      47.322   5.382  28.669  1.00  0.00           H  
HETATM   14  H   UNK     1      45.571   4.533  30.498  1.00  0.00           H  
HETATM   15  H   UNK     1      45.852   1.615  29.162  1.00  0.00           H  
HETATM   16  H   UNK     1      46.738   2.445  27.563  1.00  0.00           H  
HETATM   17  H   UNK     1      48.392   3.405  27.403  1.00  0.00           H  
HETATM   18  H   UNK     1      43.210   1.429  29.527  1.00  0.00           H  
HETATM   19  H   UNK     1      47.823   4.205  25.389  1.00  0.00           H  
HETATM   20  H   UNK     1      46.189   4.857  26.076  1.00  0.00           H  
HETATM   21  H   UNK     1      42.948   3.959  31.152  1.00  0.00           H  
HETATM   22  H   UNK     1      45.867   2.036  25.848  1.00  0.00           H  
HETATM   23  H   UNK     1      46.765   2.642  24.272  1.00  0.00           H  
HETATM   24  H   UNK     1      41.477   5.259  29.310  1.00  0.00           H  
HETATM   25  H   UNK     1      43.885   2.919  25.113  1.00  0.00           H  
HETATM   26  H   UNK     1      44.756   3.085  23.432  1.00  0.00           H  
HETATM   27  H   UNK     1      40.736   3.435  27.441  1.00  0.00           H  
HETATM   28  H   UNK     1      42.342   4.188  26.875  1.00  0.00           H  
HETATM   29  H   UNK     1      42.342   2.544  27.748  1.00  0.00           H  
HETATM   30  H   UNK     1      43.424   5.177  24.551  1.00  0.00           H  
HETATM   31  H   UNK     1      45.022   5.372  25.485  1.00  0.00           H  
HETATM   32  H   UNK     1      45.022   5.396  23.623  1.00  0.00           H  
CONECT    1    4    2   13                                            
CONECT    2    1    3   14                                            
CONECT    3    2    5   15                                            
CONECT    4    6    1   16   17                                       
CONECT    5    3    7   18                                            
CONECT    6    8    4   19   20                                       
CONECT    7    9    5   21                                            
CONECT    8   10    6   22   23                                       
CONECT    9   11    7   24                                            
CONECT   10   12    8   25   26                                       
CONECT   11    9   27   28   29                                       
CONECT   12   10   30   31   32                                       
CONECT   13    1                                                      
CONECT   14    2                                                      
CONECT   15    3                                                      
CONECT   16    4                                                      
CONECT   17    4                                                      
CONECT   18    5                                                      
CONECT   19    6                                                      
CONECT   20    6                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25   10                                                      
CONECT   26   10                                                      
CONECT   27   11                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   12                                                      
MASTER        0    0    0    0    0    0    0    0   32    0   32    0
END
COMPND    Dodecane-154 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      36.097  17.195  51.970  1.00  0.00           C  
HETATM    2  C   UNK     1      35.721  18.565  52.660  1.00  0.00           C  
HETATM    3  C   UNK     1      36.892  19.615  52.585  1.00  0.00           C  
HETATM    4  C   UNK     1      35.913  16.040  52.951  1.00  0.00           C  
HETATM    5  C   UNK     1      38.108  19.220  51.708  1.00  0.00           C  
HETATM    6  C   UNK     1      35.526  16.441  54.405  1.00  0.00           C  
HETATM    7  C   UNK     1      38.284  20.188  50.504  1.00  0.00           C  
HETATM    8  C   UNK     1      36.542  16.122  55.540  1.00  0.00           C  
HETATM    9  C   UNK     1      38.554  19.478  49.138  1.00  0.00           C  
HETATM   10  C   UNK     1      36.021  15.010  56.418  1.00  0.00           C  
HETATM   11  C   UNK     1      38.189  18.011  49.262  1.00  0.00           C  
HETATM   12  C   UNK     1      36.952  13.845  56.357  1.00  0.00           C  
HETATM   13  H   UNK     1      35.422  17.031  51.066  1.00  0.00           H  
HETATM   14  H   UNK     1      37.188  17.232  51.642  1.00  0.00           H  
HETATM   15  H   UNK     1      34.806  18.999  52.138  1.00  0.00           H  
HETATM   16  H   UNK     1      35.512  18.355  53.761  1.00  0.00           H  
HETATM   17  H   UNK     1      37.270  19.791  53.645  1.00  0.00           H  
HETATM   18  H   UNK     1      36.444  20.537  52.087  1.00  0.00           H  
HETATM   19  H   UNK     1      35.091  15.363  52.544  1.00  0.00           H  
HETATM   20  H   UNK     1      36.933  15.536  53.030  1.00  0.00           H  
HETATM   21  H   UNK     1      37.951  18.162  51.313  1.00  0.00           H  
HETATM   22  H   UNK     1      39.046  19.278  52.353  1.00  0.00           H  
HETATM   23  H   UNK     1      35.350  17.567  54.412  1.00  0.00           H  
HETATM   24  H   UNK     1      34.615  15.800  54.646  1.00  0.00           H  
HETATM   25  H   UNK     1      39.163  20.879  50.727  1.00  0.00           H  
HETATM   26  H   UNK     1      37.297  20.747  50.389  1.00  0.00           H  
HETATM   27  H   UNK     1      37.533  15.801  55.077  1.00  0.00           H  
HETATM   28  H   UNK     1      36.690  17.056  56.176  1.00  0.00           H  
HETATM   29  H   UNK     1      39.658  19.576  48.869  1.00  0.00           H  
HETATM   30  H   UNK     1      37.925  19.964  48.321  1.00  0.00           H  
HETATM   31  H   UNK     1      35.947  15.380  57.494  1.00  0.00           H  
HETATM   32  H   UNK     1      34.990  14.690  56.052  1.00  0.00           H  
HETATM   33  H   UNK     1      37.054  17.901  49.271  1.00  0.00           H  
HETATM   34  H   UNK     1      38.619  17.437  48.376  1.00  0.00           H  
HETATM   35  H   UNK     1      38.619  17.593  50.231  1.00  0.00           H  
HETATM   36  H   UNK     1      36.349  12.879  56.306  1.00  0.00           H  
HETATM   37  H   UNK     1      37.609  13.932  55.429  1.00  0.00           H  
HETATM   38  H   UNK     1      37.609  13.834  57.288  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10    8   12   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-155 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      24.182  13.459  38.630  1.00  0.00           C  
HETATM    2  C   UNK     1      24.755  14.302  39.805  1.00  0.00           C  
HETATM    3  C   UNK     1      24.517  13.813  41.236  1.00  0.00           C  
HETATM    4  C   UNK     1      25.087  12.553  37.814  1.00  0.00           C  
HETATM    5  C   UNK     1      24.522  14.887  42.297  1.00  0.00           C  
HETATM    6  C   UNK     1      26.513  12.641  38.282  1.00  0.00           C  
HETATM    7  C   UNK     1      24.389  16.247  41.718  1.00  0.00           C  
HETATM    8  C   UNK     1      27.498  13.279  37.280  1.00  0.00           C  
HETATM    9  C   UNK     1      25.368  17.338  42.136  1.00  0.00           C  
HETATM   10  C   UNK     1      28.661  12.353  36.932  1.00  0.00           C  
HETATM   11  C   UNK     1      26.369  16.800  43.167  1.00  0.00           C  
HETATM   12  C   UNK     1      29.109  11.242  37.950  1.00  0.00           C  
HETATM   13  H   UNK     1      23.713  14.196  37.898  1.00  0.00           H  
HETATM   14  H   UNK     1      23.492  12.721  39.159  1.00  0.00           H  
HETATM   15  H   UNK     1      25.883  14.367  39.655  1.00  0.00           H  
HETATM   16  H   UNK     1      24.186  15.288  39.748  1.00  0.00           H  
HETATM   17  H   UNK     1      23.502  13.294  41.266  1.00  0.00           H  
HETATM   18  H   UNK     1      25.390  13.123  41.482  1.00  0.00           H  
HETATM   19  H   UNK     1      25.035  12.866  36.719  1.00  0.00           H  
HETATM   20  H   UNK     1      24.731  11.478  37.944  1.00  0.00           H  
HETATM   21  H   UNK     1      23.651  14.705  43.010  1.00  0.00           H  
HETATM   22  H   UNK     1      25.522  14.835  42.843  1.00  0.00           H  
HETATM   23  H   UNK     1      26.876  11.584  38.507  1.00  0.00           H  
HETATM   24  H   UNK     1      26.505  13.325  39.194  1.00  0.00           H  
HETATM   25  H   UNK     1      23.345  16.620  41.981  1.00  0.00           H  
HETATM   26  H   UNK     1      24.618  16.091  40.612  1.00  0.00           H  
HETATM   27  H   UNK     1      27.917  14.236  37.738  1.00  0.00           H  
HETATM   28  H   UNK     1      26.924  13.491  36.318  1.00  0.00           H  
HETATM   29  H   UNK     1      25.936  17.703  41.218  1.00  0.00           H  
HETATM   30  H   UNK     1      24.782  18.196  42.605  1.00  0.00           H  
HETATM   31  H   UNK     1      29.186  12.463  35.969  1.00  0.00           H  
HETATM   32  H   UNK     1      26.355  15.660  43.153  1.00  0.00           H  
HETATM   33  H   UNK     1      27.416  17.171  42.909  1.00  0.00           H  
HETATM   34  H   UNK     1      26.080  17.170  44.206  1.00  0.00           H  
HETATM   35  H   UNK     1      28.584  11.133  38.912  1.00  0.00           H  
HETATM   36  H   UNK     1      29.947  10.572  37.701  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9    7   11   29   30                                       
CONECT   10    8   12   31                                            
CONECT   11    9   32   33   34                                       
CONECT   12   10   35   36                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-156 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      40.878  43.468  69.676  1.00  0.00           C  
HETATM    2  C   UNK     1      42.231  44.205  69.872  1.00  0.00           C  
HETATM    3  C   UNK     1      42.653  45.110  68.748  1.00  0.00           C  
HETATM    4  C   UNK     1      39.699  43.741  70.638  1.00  0.00           C  
HETATM    5  C   UNK     1      44.110  44.867  68.203  1.00  0.00           C  
HETATM    6  C   UNK     1      40.140  44.856  71.594  1.00  0.00           C  
HETATM    7  C   UNK     1      44.748  43.590  68.632  1.00  0.00           C  
HETATM    8  C   UNK     1      39.173  46.096  71.516  1.00  0.00           C  
HETATM    9  C   UNK     1      45.034  42.572  67.532  1.00  0.00           C  
HETATM   10  C   UNK     1      38.249  46.100  70.346  1.00  0.00           C  
HETATM   11  C   UNK     1      44.834  43.014  66.078  1.00  0.00           C  
HETATM   12  C   UNK     1      38.416  47.102  69.197  1.00  0.00           C  
HETATM   13  H   UNK     1      40.513  43.726  68.627  1.00  0.00           H  
HETATM   14  H   UNK     1      41.142  42.380  69.888  1.00  0.00           H  
HETATM   15  H   UNK     1      43.042  43.416  70.009  1.00  0.00           H  
HETATM   16  H   UNK     1      42.085  44.883  70.777  1.00  0.00           H  
HETATM   17  H   UNK     1      41.990  45.887  68.335  1.00  0.00           H  
HETATM   18  H   UNK     1      38.782  44.073  70.048  1.00  0.00           H  
HETATM   19  H   UNK     1      39.423  42.798  71.217  1.00  0.00           H  
HETATM   20  H   UNK     1      44.623  45.591  67.551  1.00  0.00           H  
HETATM   21  H   UNK     1      40.140  44.452  72.660  1.00  0.00           H  
HETATM   22  H   UNK     1      41.185  45.196  71.290  1.00  0.00           H  
HETATM   23  H   UNK     1      44.999  43.392  69.686  1.00  0.00           H  
HETATM   24  H   UNK     1      39.811  47.039  71.466  1.00  0.00           H  
HETATM   25  H   UNK     1      38.513  46.044  72.444  1.00  0.00           H  
HETATM   26  H   UNK     1      45.373  41.552  67.775  1.00  0.00           H  
HETATM   27  H   UNK     1      37.427  45.367  70.306  1.00  0.00           H  
HETATM   28  H   UNK     1      43.719  43.083  65.851  1.00  0.00           H  
HETATM   29  H   UNK     1      45.318  44.035  65.922  1.00  0.00           H  
HETATM   30  H   UNK     1      45.317  42.254  65.380  1.00  0.00           H  
HETATM   31  H   UNK     1      39.233  47.840  69.224  1.00  0.00           H  
HETATM   32  H   UNK     1      37.719  47.084  68.344  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17                                            
CONECT    4    1    6   18   19                                       
CONECT    5    7    3   20                                            
CONECT    6    4    8   21   22                                       
CONECT    7    9    5   23                                            
CONECT    8   10    6   24   25                                       
CONECT    9   11    7   26                                            
CONECT   10   12    8   27                                            
CONECT   11    9   28   29   30                                       
CONECT   12   10   31   32                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    4                                                      
CONECT   19    4                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    8                                                      
CONECT   25    8                                                      
CONECT   26    9                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   11                                                      
CONECT   31   12                                                      
CONECT   32   12                                                      
MASTER        0    0    0    0    0    0    0    0   32    0   32    0
END
COMPND    Dodecane-157 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      21.928   5.312  41.487  1.00  0.00           C  
HETATM    2  C   UNK     1      22.218   4.642  40.126  1.00  0.00           C  
HETATM    3  C   UNK     1      23.610   4.030  39.947  1.00  0.00           C  
HETATM    4  C   UNK     1      20.607   4.813  42.108  1.00  0.00           C  
HETATM    5  C   UNK     1      24.513   3.813  41.195  1.00  0.00           C  
HETATM    6  C   UNK     1      19.663   5.949  42.444  1.00  0.00           C  
HETATM    7  C   UNK     1      25.007   2.457  41.740  1.00  0.00           C  
HETATM    8  C   UNK     1      20.079   7.256  41.748  1.00  0.00           C  
HETATM    9  C   UNK     1      24.439   1.284  40.852  1.00  0.00           C  
HETATM   10  C   UNK     1      19.014   8.091  40.949  1.00  0.00           C  
HETATM   11  C   UNK     1      25.388   0.450  39.999  1.00  0.00           C  
HETATM   12  C   UNK     1      17.559   7.724  41.211  1.00  0.00           C  
HETATM   13  H   UNK     1      22.784   5.076  42.203  1.00  0.00           H  
HETATM   14  H   UNK     1      21.834   6.435  41.314  1.00  0.00           H  
HETATM   15  H   UNK     1      21.463   4.607  39.325  1.00  0.00           H  
HETATM   16  H   UNK     1      23.967   3.745  38.945  1.00  0.00           H  
HETATM   17  H   UNK     1      20.093   4.117  41.365  1.00  0.00           H  
HETATM   18  H   UNK     1      20.861   4.273  43.079  1.00  0.00           H  
HETATM   19  H   UNK     1      25.460   4.411  40.984  1.00  0.00           H  
HETATM   20  H   UNK     1      23.774   4.092  42.017  1.00  0.00           H  
HETATM   21  H   UNK     1      19.667   6.113  43.572  1.00  0.00           H  
HETATM   22  H   UNK     1      18.621   5.667  42.077  1.00  0.00           H  
HETATM   23  H   UNK     1      24.646   2.327  42.813  1.00  0.00           H  
HETATM   24  H   UNK     1      26.146   2.433  41.710  1.00  0.00           H  
HETATM   25  H   UNK     1      20.908   6.989  41.013  1.00  0.00           H  
HETATM   26  H   UNK     1      20.353   7.941  42.617  1.00  0.00           H  
HETATM   27  H   UNK     1      23.359   1.067  40.848  1.00  0.00           H  
HETATM   28  H   UNK     1      19.302   8.888  40.245  1.00  0.00           H  
HETATM   29  H   UNK     1      26.468   0.668  40.004  1.00  0.00           H  
HETATM   30  H   UNK     1      24.995  -0.370  39.378  1.00  0.00           H  
HETATM   31  H   UNK     1      17.313   6.920  41.922  1.00  0.00           H  
HETATM   32  H   UNK     1      16.753   8.264  40.689  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15                                            
CONECT    3    2    5   16                                            
CONECT    4    1    6   17   18                                       
CONECT    5    3    7   19   20                                       
CONECT    6    8    4   21   22                                       
CONECT    7    9    5   23   24                                       
CONECT    8   10    6   25   26                                       
CONECT    9   11    7   27                                            
CONECT   10   12    8   28                                            
CONECT   11    9   29   30                                            
CONECT   12   10   31   32                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    3                                                      
CONECT   17    4                                                      
CONECT   18    4                                                      
CONECT   19    5                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28   10                                                      
CONECT   29   11                                                      
CONECT   30   11                                                      
CONECT   31   12                                                      
CONECT   32   12                                                      
MASTER        0    0    0    0    0    0    0    0   32    0   32    0
END
COMPND    Dodecane-158 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      25.989  44.666  29.634  1.00  0.00           C  
HETATM    2  C   UNK     1      25.435  43.193  29.576  1.00  0.00           C  
HETATM    3  C   UNK     1      23.952  43.002  29.291  1.00  0.00           C  
HETATM    4  C   UNK     1      26.957  44.834  28.487  1.00  0.00           C  
HETATM    5  C   UNK     1      22.923  44.193  29.260  1.00  0.00           C  
HETATM    6  C   UNK     1      28.479  44.961  28.791  1.00  0.00           C  
HETATM    7  C   UNK     1      21.925  44.360  30.441  1.00  0.00           C  
HETATM    8  C   UNK     1      29.435  44.006  28.006  1.00  0.00           C  
HETATM    9  C   UNK     1      22.126  43.472  31.728  1.00  0.00           C  
HETATM   10  C   UNK     1      28.742  43.068  26.962  1.00  0.00           C  
HETATM   11  C   UNK     1      20.836  42.692  32.102  1.00  0.00           C  
HETATM   12  C   UNK     1      28.792  41.582  27.380  1.00  0.00           C  
HETATM   13  H   UNK     1      26.526  44.841  30.624  1.00  0.00           H  
HETATM   14  H   UNK     1      25.137  45.419  29.553  1.00  0.00           H  
HETATM   15  H   UNK     1      26.099  42.329  29.737  1.00  0.00           H  
HETATM   16  H   UNK     1      23.582  41.982  29.097  1.00  0.00           H  
HETATM   17  H   UNK     1      26.650  45.778  27.926  1.00  0.00           H  
HETATM   18  H   UNK     1      26.875  43.851  27.915  1.00  0.00           H  
HETATM   19  H   UNK     1      22.910  44.899  28.414  1.00  0.00           H  
HETATM   20  H   UNK     1      28.863  45.688  29.524  1.00  0.00           H  
HETATM   21  H   UNK     1      21.096  45.082  30.379  1.00  0.00           H  
HETATM   22  H   UNK     1      30.523  43.994  28.176  1.00  0.00           H  
HETATM   23  H   UNK     1      22.965  42.725  31.533  1.00  0.00           H  
HETATM   24  H   UNK     1      22.385  44.164  32.596  1.00  0.00           H  
HETATM   25  H   UNK     1      29.269  43.184  25.958  1.00  0.00           H  
HETATM   26  H   UNK     1      27.645  43.373  26.895  1.00  0.00           H  
HETATM   27  H   UNK     1      21.038  41.571  32.043  1.00  0.00           H  
HETATM   28  H   UNK     1      20.521  42.966  33.163  1.00  0.00           H  
HETATM   29  H   UNK     1      20.002  42.966  31.374  1.00  0.00           H  
HETATM   30  H   UNK     1      27.731  41.182  27.493  1.00  0.00           H  
HETATM   31  H   UNK     1      29.342  40.982  26.582  1.00  0.00           H  
HETATM   32  H   UNK     1      29.342  41.486  28.374  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    3    1   15                                            
CONECT    3    5    2   16                                            
CONECT    4    6    1   17   18                                       
CONECT    5    3    7   19                                            
CONECT    6    8    4   20                                            
CONECT    7    5    9   21                                            
CONECT    8   10    6   22                                            
CONECT    9    7   11   23   24                                       
CONECT   10   12    8   25   26                                       
CONECT   11    9   27   28   29                                       
CONECT   12   10   30   31   32                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    3                                                      
CONECT   17    4                                                      
CONECT   18    4                                                      
CONECT   19    5                                                      
CONECT   20    6                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    9                                                      
CONECT   24    9                                                      
CONECT   25   10                                                      
CONECT   26   10                                                      
CONECT   27   11                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   12                                                      
MASTER        0    0    0    0    0    0    0    0   32    0   32    0
END
COMPND    Dodecane-159 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      33.226  12.232  35.280  1.00  0.00           C  
HETATM    2  C   UNK     1      32.560  11.094  36.050  1.00  0.00           C  
HETATM    3  C   UNK     1      32.523   9.762  35.303  1.00  0.00           C  
HETATM    4  C   UNK     1      32.312  13.388  35.027  1.00  0.00           C  
HETATM    5  C   UNK     1      31.132   9.129  35.237  1.00  0.00           C  
HETATM    6  C   UNK     1      32.145  13.850  33.558  1.00  0.00           C  
HETATM    7  C   UNK     1      31.081   7.657  35.659  1.00  0.00           C  
HETATM    8  C   UNK     1      32.990  13.081  32.508  1.00  0.00           C  
HETATM    9  C   UNK     1      32.409   7.111  36.287  1.00  0.00           C  
HETATM   10  C   UNK     1      32.190  12.660  31.307  1.00  0.00           C  
HETATM   11  C   UNK     1      32.300   6.751  37.783  1.00  0.00           C  
HETATM   12  C   UNK     1      30.691  13.068  31.298  1.00  0.00           C  
HETATM   13  H   UNK     1      33.585  11.828  34.276  1.00  0.00           H  
HETATM   14  H   UNK     1      34.087  12.615  35.921  1.00  0.00           H  
HETATM   15  H   UNK     1      33.132  10.941  37.024  1.00  0.00           H  
HETATM   16  H   UNK     1      31.476  11.405  36.214  1.00  0.00           H  
HETATM   17  H   UNK     1      33.224   9.034  35.831  1.00  0.00           H  
HETATM   18  H   UNK     1      32.841   9.975  34.229  1.00  0.00           H  
HETATM   19  H   UNK     1      31.779  13.890  35.850  1.00  0.00           H  
HETATM   20  H   UNK     1      30.439   9.720  35.924  1.00  0.00           H  
HETATM   21  H   UNK     1      30.812   9.163  34.144  1.00  0.00           H  
HETATM   22  H   UNK     1      31.469  14.673  33.276  1.00  0.00           H  
HETATM   23  H   UNK     1      30.249   7.536  36.428  1.00  0.00           H  
HETATM   24  H   UNK     1      30.904   7.055  34.707  1.00  0.00           H  
HETATM   25  H   UNK     1      33.422  12.149  33.001  1.00  0.00           H  
HETATM   26  H   UNK     1      33.808  13.787  32.143  1.00  0.00           H  
HETATM   27  H   UNK     1      32.715   6.174  35.715  1.00  0.00           H  
HETATM   28  H   UNK     1      33.177   7.950  36.207  1.00  0.00           H  
HETATM   29  H   UNK     1      32.643  12.094  30.478  1.00  0.00           H  
HETATM   30  H   UNK     1      31.202   6.680  38.078  1.00  0.00           H  
HETATM   31  H   UNK     1      32.810   5.749  37.970  1.00  0.00           H  
HETATM   32  H   UNK     1      32.810   7.559  38.405  1.00  0.00           H  
HETATM   33  H   UNK     1      30.269  13.635  32.143  1.00  0.00           H  
HETATM   34  H   UNK     1      30.050  12.790  30.446  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19                                            
CONECT    5    3    7   20   21                                       
CONECT    6    8    4   22                                            
CONECT    7    5    9   23   24                                       
CONECT    8   10    6   25   26                                       
CONECT    9    7   11   27   28                                       
CONECT   10   12    8   29                                            
CONECT   11    9   30   31   32                                       
CONECT   12   10   33   34                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    5                                                      
CONECT   21    5                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   11                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-160 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      35.839  36.347  50.473  1.00  0.00           C  
HETATM    2  C   UNK     1      35.208  35.890  49.157  1.00  0.00           C  
HETATM    3  C   UNK     1      35.286  36.937  48.001  1.00  0.00           C  
HETATM    4  C   UNK     1      36.901  35.442  51.073  1.00  0.00           C  
HETATM    5  C   UNK     1      36.161  36.474  46.767  1.00  0.00           C  
HETATM    6  C   UNK     1      38.270  36.143  51.254  1.00  0.00           C  
HETATM    7  C   UNK     1      36.894  35.147  46.974  1.00  0.00           C  
HETATM    8  C   UNK     1      38.342  37.633  50.859  1.00  0.00           C  
HETATM    9  C   UNK     1      38.360  35.076  46.726  1.00  0.00           C  
HETATM   10  C   UNK     1      39.565  38.000  50.057  1.00  0.00           C  
HETATM   11  C   UNK     1      38.899  36.263  45.895  1.00  0.00           C  
HETATM   12  C   UNK     1      40.448  36.750  49.726  1.00  0.00           C  
HETATM   13  H   UNK     1      36.316  37.366  50.291  1.00  0.00           H  
HETATM   14  H   UNK     1      34.985  36.347  51.229  1.00  0.00           H  
HETATM   15  H   UNK     1      34.109  35.657  49.352  1.00  0.00           H  
HETATM   16  H   UNK     1      35.804  34.982  48.811  1.00  0.00           H  
HETATM   17  H   UNK     1      35.736  37.898  48.419  1.00  0.00           H  
HETATM   18  H   UNK     1      34.223  37.080  47.615  1.00  0.00           H  
HETATM   19  H   UNK     1      36.539  35.085  52.093  1.00  0.00           H  
HETATM   20  H   UNK     1      37.058  34.577  50.347  1.00  0.00           H  
HETATM   21  H   UNK     1      36.938  37.282  46.558  1.00  0.00           H  
HETATM   22  H   UNK     1      35.440  36.315  45.899  1.00  0.00           H  
HETATM   23  H   UNK     1      39.033  35.580  50.621  1.00  0.00           H  
HETATM   24  H   UNK     1      38.472  36.120  52.376  1.00  0.00           H  
HETATM   25  H   UNK     1      36.403  34.385  46.283  1.00  0.00           H  
HETATM   26  H   UNK     1      36.802  34.961  48.095  1.00  0.00           H  
HETATM   27  H   UNK     1      38.339  38.257  51.813  1.00  0.00           H  
HETATM   28  H   UNK     1      37.439  37.840  50.194  1.00  0.00           H  
HETATM   29  H   UNK     1      38.585  34.109  46.165  1.00  0.00           H  
HETATM   30  H   UNK     1      38.877  35.113  47.742  1.00  0.00           H  
HETATM   31  H   UNK     1      40.189  38.742  50.657  1.00  0.00           H  
HETATM   32  H   UNK     1      39.215  38.454  49.072  1.00  0.00           H  
HETATM   33  H   UNK     1      38.024  36.862  45.476  1.00  0.00           H  
HETATM   34  H   UNK     1      39.535  36.936  46.560  1.00  0.00           H  
HETATM   35  H   UNK     1      39.534  35.868  45.035  1.00  0.00           H  
HETATM   36  H   UNK     1      39.775  35.860  49.489  1.00  0.00           H  
HETATM   37  H   UNK     1      41.106  36.978  48.823  1.00  0.00           H  
HETATM   38  H   UNK     1      41.106  36.501  50.623  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10   12    8   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-161 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      23.957  35.016  57.353  1.00  0.00           C  
HETATM    2  C   UNK     1      22.983  36.186  57.697  1.00  0.00           C  
HETATM    3  C   UNK     1      21.810  36.322  56.671  1.00  0.00           C  
HETATM    4  C   UNK     1      23.485  34.225  56.094  1.00  0.00           C  
HETATM    5  C   UNK     1      20.485  36.281  57.477  1.00  0.00           C  
HETATM    6  C   UNK     1      24.568  34.063  54.982  1.00  0.00           C  
HETATM    7  C   UNK     1      20.696  36.139  59.006  1.00  0.00           C  
HETATM    8  C   UNK     1      25.997  34.448  55.232  1.00  0.00           C  
HETATM    9  C   UNK     1      20.052  34.909  59.657  1.00  0.00           C  
HETATM   10  C   UNK     1      27.001  33.429  54.744  1.00  0.00           C  
HETATM   11  C   UNK     1      18.924  34.187  58.836  1.00  0.00           C  
HETATM   12  C   UNK     1      28.329  33.998  54.166  1.00  0.00           C  
HETATM   13  H   UNK     1      24.006  34.303  58.241  1.00  0.00           H  
HETATM   14  H   UNK     1      24.983  35.461  57.131  1.00  0.00           H  
HETATM   15  H   UNK     1      23.573  37.161  57.706  1.00  0.00           H  
HETATM   16  H   UNK     1      22.522  35.961  58.716  1.00  0.00           H  
HETATM   17  H   UNK     1      21.841  35.459  55.927  1.00  0.00           H  
HETATM   18  H   UNK     1      21.897  37.296  56.085  1.00  0.00           H  
HETATM   19  H   UNK     1      22.593  34.774  55.643  1.00  0.00           H  
HETATM   20  H   UNK     1      23.230  33.173  56.451  1.00  0.00           H  
HETATM   21  H   UNK     1      19.913  37.247  57.280  1.00  0.00           H  
HETATM   22  H   UNK     1      19.910  35.360  57.131  1.00  0.00           H  
HETATM   23  H   UNK     1      24.215  34.683  54.093  1.00  0.00           H  
HETATM   24  H   UNK     1      24.632  32.931  54.859  1.00  0.00           H  
HETATM   25  H   UNK     1      21.818  36.091  59.201  1.00  0.00           H  
HETATM   26  H   UNK     1      20.182  37.042  59.474  1.00  0.00           H  
HETATM   27  H   UNK     1      26.141  34.585  56.355  1.00  0.00           H  
HETATM   28  H   UNK     1      26.188  35.408  54.646  1.00  0.00           H  
HETATM   29  H   UNK     1      20.365  34.549  60.650  1.00  0.00           H  
HETATM   30  H   UNK     1      26.804  32.347  54.795  1.00  0.00           H  
HETATM   31  H   UNK     1      18.633  34.571  57.845  1.00  0.00           H  
HETATM   32  H   UNK     1      18.424  33.298  59.251  1.00  0.00           H  
HETATM   33  H   UNK     1      28.493  35.087  54.131  1.00  0.00           H  
HETATM   34  H   UNK     1      29.106  33.312  53.793  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9   11    7   29                                            
CONECT   10   12    8   30                                            
CONECT   11    9   31   32                                            
CONECT   12   10   33   34                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-162 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      45.974  -0.869  40.500  1.00  0.00           C  
HETATM    2  C   UNK     1      44.745  -0.513  39.640  1.00  0.00           C  
HETATM    3  C   UNK     1      44.358   0.960  39.534  1.00  0.00           C  
HETATM    4  C   UNK     1      45.772  -1.583  41.879  1.00  0.00           C  
HETATM    5  C   UNK     1      45.252   2.030  40.220  1.00  0.00           C  
HETATM    6  C   UNK     1      46.436  -0.859  43.055  1.00  0.00           C  
HETATM    7  C   UNK     1      44.373   2.860  41.185  1.00  0.00           C  
HETATM    8  C   UNK     1      47.717  -0.089  42.841  1.00  0.00           C  
HETATM    9  C   UNK     1      44.725   4.314  41.339  1.00  0.00           C  
HETATM   10  C   UNK     1      48.803  -0.811  43.645  1.00  0.00           C  
HETATM   11  C   UNK     1      45.865   4.817  40.391  1.00  0.00           C  
HETATM   12  C   UNK     1      49.463   0.125  44.701  1.00  0.00           C  
HETATM   13  H   UNK     1      46.635  -1.550  39.868  1.00  0.00           H  
HETATM   14  H   UNK     1      46.403   0.148  40.786  1.00  0.00           H  
HETATM   15  H   UNK     1      44.167  -1.293  39.121  1.00  0.00           H  
HETATM   16  H   UNK     1      43.456   1.261  38.978  1.00  0.00           H  
HETATM   17  H   UNK     1      44.653  -1.654  42.086  1.00  0.00           H  
HETATM   18  H   UNK     1      46.267  -2.607  41.798  1.00  0.00           H  
HETATM   19  H   UNK     1      46.086   1.517  40.804  1.00  0.00           H  
HETATM   20  H   UNK     1      45.718   2.711  39.433  1.00  0.00           H  
HETATM   21  H   UNK     1      45.670  -0.119  43.461  1.00  0.00           H  
HETATM   22  H   UNK     1      46.755  -1.712  43.741  1.00  0.00           H  
HETATM   23  H   UNK     1      43.299   2.802  40.810  1.00  0.00           H  
HETATM   24  H   UNK     1      44.544   2.401  42.214  1.00  0.00           H  
HETATM   25  H   UNK     1      47.989  -0.079  41.734  1.00  0.00           H  
HETATM   26  H   UNK     1      47.606   0.994  43.180  1.00  0.00           H  
HETATM   27  H   UNK     1      45.056   4.487  42.416  1.00  0.00           H  
HETATM   28  H   UNK     1      43.789   4.902  41.057  1.00  0.00           H  
HETATM   29  H   UNK     1      48.334  -1.700  44.183  1.00  0.00           H  
HETATM   30  H   UNK     1      49.613  -1.150  42.919  1.00  0.00           H  
HETATM   31  H   UNK     1      46.408   3.921  39.940  1.00  0.00           H  
HETATM   32  H   UNK     1      45.414   5.448  39.555  1.00  0.00           H  
HETATM   33  H   UNK     1      46.604   5.447  40.987  1.00  0.00           H  
HETATM   34  H   UNK     1      48.651   0.656  45.300  1.00  0.00           H  
HETATM   35  H   UNK     1      50.111  -0.494  45.406  1.00  0.00           H  
HETATM   36  H   UNK     1      50.110   0.899  44.171  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15                                            
CONECT    3    2    5   16                                            
CONECT    4    1    6   17   18                                       
CONECT    5    3    7   19   20                                       
CONECT    6    4    8   21   22                                       
CONECT    7    5    9   23   24                                       
CONECT    8    6   10   25   26                                       
CONECT    9   11    7   27   28                                       
CONECT   10    8   12   29   30                                       
CONECT   11    9   31   32   33                                       
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    3                                                      
CONECT   17    4                                                      
CONECT   18    4                                                      
CONECT   19    5                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-163 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      28.494  40.696  33.246  1.00  0.00           C  
HETATM    2  C   UNK     1      29.072  41.752  34.220  1.00  0.00           C  
HETATM    3  C   UNK     1      30.378  42.374  33.649  1.00  0.00           C  
HETATM    4  C   UNK     1      26.985  40.940  32.963  1.00  0.00           C  
HETATM    5  C   UNK     1      30.470  43.926  33.877  1.00  0.00           C  
HETATM    6  C   UNK     1      26.210  41.734  34.062  1.00  0.00           C  
HETATM    7  C   UNK     1      31.158  44.778  32.808  1.00  0.00           C  
HETATM    8  C   UNK     1      25.163  40.988  34.914  1.00  0.00           C  
HETATM    9  C   UNK     1      30.232  45.930  32.198  1.00  0.00           C  
HETATM   10  C   UNK     1      23.774  41.398  34.385  1.00  0.00           C  
HETATM   11  C   UNK     1      28.826  46.146  32.814  1.00  0.00           C  
HETATM   12  C   UNK     1      22.877  42.148  35.385  1.00  0.00           C  
HETATM   13  H   UNK     1      28.620  39.660  33.706  1.00  0.00           H  
HETATM   14  H   UNK     1      29.059  40.776  32.259  1.00  0.00           H  
HETATM   15  H   UNK     1      28.302  42.578  34.376  1.00  0.00           H  
HETATM   16  H   UNK     1      29.313  41.242  35.211  1.00  0.00           H  
HETATM   17  H   UNK     1      30.418  42.169  32.528  1.00  0.00           H  
HETATM   18  H   UNK     1      31.253  41.896  34.201  1.00  0.00           H  
HETATM   19  H   UNK     1      26.901  41.522  31.986  1.00  0.00           H  
HETATM   20  H   UNK     1      26.503  39.908  32.927  1.00  0.00           H  
HETATM   21  H   UNK     1      31.035  44.090  34.854  1.00  0.00           H  
HETATM   22  H   UNK     1      29.386  44.277  33.861  1.00  0.00           H  
HETATM   23  H   UNK     1      26.987  42.159  34.780  1.00  0.00           H  
HETATM   24  H   UNK     1      25.597  42.496  33.474  1.00  0.00           H  
HETATM   25  H   UNK     1      31.483  44.091  31.958  1.00  0.00           H  
HETATM   26  H   UNK     1      32.037  45.296  33.315  1.00  0.00           H  
HETATM   27  H   UNK     1      25.305  39.861  34.809  1.00  0.00           H  
HETATM   28  H   UNK     1      25.272  41.253  36.017  1.00  0.00           H  
HETATM   29  H   UNK     1      30.584  46.554  31.361  1.00  0.00           H  
HETATM   30  H   UNK     1      23.446  41.169  33.359  1.00  0.00           H  
HETATM   31  H   UNK     1      28.488  45.514  33.650  1.00  0.00           H  
HETATM   32  H   UNK     1      28.165  46.932  32.415  1.00  0.00           H  
HETATM   33  H   UNK     1      23.242  42.358  36.402  1.00  0.00           H  
HETATM   34  H   UNK     1      21.869  42.475  35.082  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9    7   11   29                                            
CONECT   10    8   12   30                                            
CONECT   11    9   31   32                                            
CONECT   12   10   33   34                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-164 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      24.059  13.744  48.940  1.00  0.00           C  
HETATM    2  C   UNK     1      24.568  14.333  47.588  1.00  0.00           C  
HETATM    3  C   UNK     1      25.984  13.790  47.287  1.00  0.00           C  
HETATM    4  C   UNK     1      24.989  12.669  49.568  1.00  0.00           C  
HETATM    5  C   UNK     1      26.954  14.973  46.907  1.00  0.00           C  
HETATM    6  C   UNK     1      24.965  12.795  51.133  1.00  0.00           C  
HETATM    7  C   UNK     1      26.354  16.404  47.032  1.00  0.00           C  
HETATM    8  C   UNK     1      24.316  14.034  51.765  1.00  0.00           C  
HETATM    9  C   UNK     1      27.195  17.368  47.946  1.00  0.00           C  
HETATM   10  C   UNK     1      25.204  14.973  52.554  1.00  0.00           C  
HETATM   11  C   UNK     1      26.506  17.753  49.303  1.00  0.00           C  
HETATM   12  C   UNK     1      26.605  14.387  52.802  1.00  0.00           C  
HETATM   13  H   UNK     1      23.954  14.601  49.684  1.00  0.00           H  
HETATM   14  H   UNK     1      23.071  13.223  48.714  1.00  0.00           H  
HETATM   15  H   UNK     1      24.605  15.470  47.659  1.00  0.00           H  
HETATM   16  H   UNK     1      23.858  14.027  46.750  1.00  0.00           H  
HETATM   17  H   UNK     1      25.928  13.055  46.417  1.00  0.00           H  
HETATM   18  H   UNK     1      26.385  13.265  48.216  1.00  0.00           H  
HETATM   19  H   UNK     1      24.626  11.632  49.266  1.00  0.00           H  
HETATM   20  H   UNK     1      26.054  12.827  49.193  1.00  0.00           H  
HETATM   21  H   UNK     1      27.282  14.824  45.825  1.00  0.00           H  
HETATM   22  H   UNK     1      27.810  14.928  47.659  1.00  0.00           H  
HETATM   23  H   UNK     1      24.409  11.884  51.534  1.00  0.00           H  
HETATM   24  H   UNK     1      26.065  12.884  51.419  1.00  0.00           H  
HETATM   25  H   UNK     1      26.293  16.860  45.989  1.00  0.00           H  
HETATM   26  H   UNK     1      25.331  16.292  47.522  1.00  0.00           H  
HETATM   27  H   UNK     1      23.846  14.640  50.922  1.00  0.00           H  
HETATM   28  H   UNK     1      23.587  13.615  52.535  1.00  0.00           H  
HETATM   29  H   UNK     1      28.186  16.859  48.183  1.00  0.00           H  
HETATM   30  H   UNK     1      27.318  18.339  47.361  1.00  0.00           H  
HETATM   31  H   UNK     1      25.313  15.948  51.974  1.00  0.00           H  
HETATM   32  H   UNK     1      24.714  15.142  53.570  1.00  0.00           H  
HETATM   33  H   UNK     1      26.220  16.804  49.866  1.00  0.00           H  
HETATM   34  H   UNK     1      27.229  18.367  49.935  1.00  0.00           H  
HETATM   35  H   UNK     1      25.569  18.367  49.092  1.00  0.00           H  
HETATM   36  H   UNK     1      26.549  13.249  52.793  1.00  0.00           H  
HETATM   37  H   UNK     1      27.315  14.740  51.983  1.00  0.00           H  
HETATM   38  H   UNK     1      26.989  14.740  53.816  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9    7   11   29   30                                       
CONECT   10    8   12   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-165 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      46.537  28.849  57.191  1.00  0.00           C  
HETATM    2  C   UNK     1      46.794  29.168  58.682  1.00  0.00           C  
HETATM    3  C   UNK     1      46.280  27.992  59.550  1.00  0.00           C  
HETATM    4  C   UNK     1      45.752  27.580  56.883  1.00  0.00           C  
HETATM    5  C   UNK     1      47.343  27.010  60.031  1.00  0.00           C  
HETATM    6  C   UNK     1      44.502  27.705  56.009  1.00  0.00           C  
HETATM    7  C   UNK     1      48.776  27.351  59.788  1.00  0.00           C  
HETATM    8  C   UNK     1      43.963  29.077  55.670  1.00  0.00           C  
HETATM    9  C   UNK     1      49.672  27.484  61.057  1.00  0.00           C  
HETATM   10  C   UNK     1      42.706  29.489  56.473  1.00  0.00           C  
HETATM   11  C   UNK     1      50.435  28.822  61.259  1.00  0.00           C  
HETATM   12  C   UNK     1      41.498  30.095  55.611  1.00  0.00           C  
HETATM   13  H   UNK     1      47.551  28.759  56.677  1.00  0.00           H  
HETATM   14  H   UNK     1      45.883  29.703  56.812  1.00  0.00           H  
HETATM   15  H   UNK     1      47.912  29.308  58.855  1.00  0.00           H  
HETATM   16  H   UNK     1      46.246  30.125  58.970  1.00  0.00           H  
HETATM   17  H   UNK     1      45.215  27.873  59.804  1.00  0.00           H  
HETATM   18  H   UNK     1      46.073  26.604  57.279  1.00  0.00           H  
HETATM   19  H   UNK     1      47.061  26.076  60.543  1.00  0.00           H  
HETATM   20  H   UNK     1      43.999  26.801  55.629  1.00  0.00           H  
HETATM   21  H   UNK     1      49.222  26.533  59.131  1.00  0.00           H  
HETATM   22  H   UNK     1      48.768  28.384  59.308  1.00  0.00           H  
HETATM   23  H   UNK     1      44.783  29.842  55.876  1.00  0.00           H  
HETATM   24  H   UNK     1      43.651  29.042  54.575  1.00  0.00           H  
HETATM   25  H   UNK     1      49.762  26.661  61.783  1.00  0.00           H  
HETATM   26  H   UNK     1      42.645  29.372  57.567  1.00  0.00           H  
HETATM   27  H   UNK     1      50.331  29.632  60.520  1.00  0.00           H  
HETATM   28  H   UNK     1      51.080  28.961  62.141  1.00  0.00           H  
HETATM   29  H   UNK     1      41.597  30.196  54.519  1.00  0.00           H  
HETATM   30  H   UNK     1      40.569  30.411  56.111  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17                                            
CONECT    4    6    1   18                                            
CONECT    5    3    7   19                                            
CONECT    6    8    4   20                                            
CONECT    7    5    9   21   22                                       
CONECT    8    6   10   23   24                                       
CONECT    9    7   11   25                                            
CONECT   10   12    8   26                                            
CONECT   11    9   27   28                                            
CONECT   12   10   29   30                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    4                                                      
CONECT   19    5                                                      
CONECT   20    6                                                      
CONECT   21    7                                                      
CONECT   22    7                                                      
CONECT   23    8                                                      
CONECT   24    8                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   11                                                      
CONECT   28   11                                                      
CONECT   29   12                                                      
CONECT   30   12                                                      
MASTER        0    0    0    0    0    0    0    0   30    0   30    0
END
COMPND    Dodecane-166 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      35.002   3.795  41.959  1.00  0.00           C  
HETATM    2  C   UNK     1      34.324   5.150  41.670  1.00  0.00           C  
HETATM    3  C   UNK     1      32.770   5.164  41.683  1.00  0.00           C  
HETATM    4  C   UNK     1      35.837   3.280  40.777  1.00  0.00           C  
HETATM    5  C   UNK     1      32.047   3.835  42.020  1.00  0.00           C  
HETATM    6  C   UNK     1      35.734   4.354  39.661  1.00  0.00           C  
HETATM    7  C   UNK     1      31.262   3.110  40.943  1.00  0.00           C  
HETATM    8  C   UNK     1      34.910   3.914  38.409  1.00  0.00           C  
HETATM    9  C   UNK     1      29.775   2.728  41.224  1.00  0.00           C  
HETATM   10  C   UNK     1      35.666   3.978  37.045  1.00  0.00           C  
HETATM   11  C   UNK     1      29.198   3.201  42.568  1.00  0.00           C  
HETATM   12  C   UNK     1      37.158   4.450  37.108  1.00  0.00           C  
HETATM   13  H   UNK     1      34.194   3.027  42.196  1.00  0.00           H  
HETATM   14  H   UNK     1      35.712   3.948  42.838  1.00  0.00           H  
HETATM   15  H   UNK     1      34.911   6.060  41.464  1.00  0.00           H  
HETATM   16  H   UNK     1      32.205   6.083  41.460  1.00  0.00           H  
HETATM   17  H   UNK     1      35.421   2.286  40.405  1.00  0.00           H  
HETATM   18  H   UNK     1      36.921   3.107  41.083  1.00  0.00           H  
HETATM   19  H   UNK     1      31.317   4.062  42.866  1.00  0.00           H  
HETATM   20  H   UNK     1      32.904   3.119  42.251  1.00  0.00           H  
HETATM   21  H   UNK     1      36.790   4.614  39.319  1.00  0.00           H  
HETATM   22  H   UNK     1      35.181   5.241  40.116  1.00  0.00           H  
HETATM   23  H   UNK     1      31.732   2.858  39.979  1.00  0.00           H  
HETATM   24  H   UNK     1      33.863   3.581  38.484  1.00  0.00           H  
HETATM   25  H   UNK     1      29.174   2.154  40.502  1.00  0.00           H  
HETATM   26  H   UNK     1      35.180   3.707  36.095  1.00  0.00           H  
HETATM   27  H   UNK     1      28.925   2.296  43.205  1.00  0.00           H  
HETATM   28  H   UNK     1      29.976   3.830  43.115  1.00  0.00           H  
HETATM   29  H   UNK     1      28.265   3.829  42.381  1.00  0.00           H  
HETATM   30  H   UNK     1      37.844   3.540  37.137  1.00  0.00           H  
HETATM   31  H   UNK     1      37.397   5.077  36.187  1.00  0.00           H  
HETATM   32  H   UNK     1      37.319   5.077  38.047  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    3    1   15                                            
CONECT    3    2    5   16                                            
CONECT    4    6    1   17   18                                       
CONECT    5    7    3   19   20                                       
CONECT    6    8    4   21   22                                       
CONECT    7    9    5   23                                            
CONECT    8   10    6   24                                            
CONECT    9    7   11   25                                            
CONECT   10   12    8   26                                            
CONECT   11    9   27   28   29                                       
CONECT   12   10   30   31   32                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    3                                                      
CONECT   17    4                                                      
CONECT   18    4                                                      
CONECT   19    5                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    8                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   11                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   12                                                      
MASTER        0    0    0    0    0    0    0    0   32    0   32    0
END
COMPND    Dodecane-167 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       7.712  26.543  30.957  1.00  0.00           C  
HETATM    2  C   UNK     1       7.582  27.740  30.025  1.00  0.00           C  
HETATM    3  C   UNK     1       7.596  27.263  28.544  1.00  0.00           C  
HETATM    4  C   UNK     1       6.516  26.340  31.895  1.00  0.00           C  
HETATM    5  C   UNK     1       8.990  27.331  27.785  1.00  0.00           C  
HETATM    6  C   UNK     1       5.284  25.733  31.304  1.00  0.00           C  
HETATM    7  C   UNK     1      10.084  28.180  28.478  1.00  0.00           C  
HETATM    8  C   UNK     1       4.919  24.457  32.056  1.00  0.00           C  
HETATM    9  C   UNK     1      11.327  27.395  28.961  1.00  0.00           C  
HETATM   10  C   UNK     1       5.611  24.364  33.457  1.00  0.00           C  
HETATM   11  C   UNK     1      11.360  26.019  28.245  1.00  0.00           C  
HETATM   12  C   UNK     1       4.644  24.009  34.614  1.00  0.00           C  
HETATM   13  H   UNK     1       7.830  25.605  30.320  1.00  0.00           H  
HETATM   14  H   UNK     1       8.617  26.743  31.621  1.00  0.00           H  
HETATM   15  H   UNK     1       8.454  28.453  30.201  1.00  0.00           H  
HETATM   16  H   UNK     1       6.597  28.274  30.236  1.00  0.00           H  
HETATM   17  H   UNK     1       6.685  26.897  28.046  1.00  0.00           H  
HETATM   18  H   UNK     1       6.857  25.664  32.746  1.00  0.00           H  
HETATM   19  H   UNK     1       6.205  27.391  32.209  1.00  0.00           H  
HETATM   20  H   UNK     1       9.166  26.810  26.830  1.00  0.00           H  
HETATM   21  H   UNK     1       4.423  26.476  31.380  1.00  0.00           H  
HETATM   22  H   UNK     1       5.480  25.480  30.210  1.00  0.00           H  
HETATM   23  H   UNK     1      10.434  28.973  27.738  1.00  0.00           H  
HETATM   24  H   UNK     1       9.600  28.610  29.416  1.00  0.00           H  
HETATM   25  H   UNK     1       3.789  24.432  32.204  1.00  0.00           H  
HETATM   26  H   UNK     1       5.282  23.574  31.433  1.00  0.00           H  
HETATM   27  H   UNK     1      11.266  27.239  30.089  1.00  0.00           H  
HETATM   28  H   UNK     1      12.273  27.982  28.717  1.00  0.00           H  
HETATM   29  H   UNK     1       6.419  23.562  33.406  1.00  0.00           H  
HETATM   30  H   UNK     1       6.033  25.398  33.686  1.00  0.00           H  
HETATM   31  H   UNK     1      10.294  25.661  28.059  1.00  0.00           H  
HETATM   32  H   UNK     1      11.905  26.122  27.249  1.00  0.00           H  
HETATM   33  H   UNK     1      11.905  25.263  28.901  1.00  0.00           H  
HETATM   34  H   UNK     1       4.565  22.876  34.710  1.00  0.00           H  
HETATM   35  H   UNK     1       5.043  24.445  35.590  1.00  0.00           H  
HETATM   36  H   UNK     1       3.614  24.445  34.396  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17                                            
CONECT    4    1    6   18   19                                       
CONECT    5    7    3   20                                            
CONECT    6    4    8   21   22                                       
CONECT    7    5    9   23   24                                       
CONECT    8    6   10   25   26                                       
CONECT    9   11    7   27   28                                       
CONECT   10    8   12   29   30                                       
CONECT   11    9   31   32   33                                       
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    4                                                      
CONECT   19    4                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-168 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      31.253   3.422  54.052  1.00  0.00           C  
HETATM    2  C   UNK     1      32.774   3.592  53.988  1.00  0.00           C  
HETATM    3  C   UNK     1      33.455   4.464  55.025  1.00  0.00           C  
HETATM    4  C   UNK     1      30.756   2.030  53.735  1.00  0.00           C  
HETATM    5  C   UNK     1      33.635   5.885  54.546  1.00  0.00           C  
HETATM    6  C   UNK     1      30.179   1.182  54.834  1.00  0.00           C  
HETATM    7  C   UNK     1      32.834   6.871  55.394  1.00  0.00           C  
HETATM    8  C   UNK     1      29.953   1.936  56.127  1.00  0.00           C  
HETATM    9  C   UNK     1      31.707   7.619  54.559  1.00  0.00           C  
HETATM   10  C   UNK     1      28.441   2.085  56.429  1.00  0.00           C  
HETATM   11  C   UNK     1      31.640   7.216  53.053  1.00  0.00           C  
HETATM   12  C   UNK     1      27.993   3.475  56.134  1.00  0.00           C  
HETATM   13  H   UNK     1      30.784   4.144  53.305  1.00  0.00           H  
HETATM   14  H   UNK     1      30.952   3.632  55.131  1.00  0.00           H  
HETATM   15  H   UNK     1      33.231   2.552  54.073  1.00  0.00           H  
HETATM   16  H   UNK     1      32.949   4.144  53.006  1.00  0.00           H  
HETATM   17  H   UNK     1      32.820   4.473  55.971  1.00  0.00           H  
HETATM   18  H   UNK     1      34.490   4.029  55.223  1.00  0.00           H  
HETATM   19  H   UNK     1      29.946   2.140  52.940  1.00  0.00           H  
HETATM   20  H   UNK     1      31.703   1.470  53.433  1.00  0.00           H  
HETATM   21  H   UNK     1      34.740   6.159  54.606  1.00  0.00           H  
HETATM   22  H   UNK     1      33.256   5.950  53.473  1.00  0.00           H  
HETATM   23  H   UNK     1      29.179   0.766  54.480  1.00  0.00           H  
HETATM   24  H   UNK     1      30.938   0.360  55.055  1.00  0.00           H  
HETATM   25  H   UNK     1      32.339   6.301  56.247  1.00  0.00           H  
HETATM   26  H   UNK     1      33.559   7.661  55.781  1.00  0.00           H  
HETATM   27  H   UNK     1      30.449   1.366  56.981  1.00  0.00           H  
HETATM   28  H   UNK     1      30.405   2.977  56.022  1.00  0.00           H  
HETATM   29  H   UNK     1      31.905   8.740  54.618  1.00  0.00           H  
HETATM   30  H   UNK     1      30.709   7.317  55.020  1.00  0.00           H  
HETATM   31  H   UNK     1      27.853   1.354  55.781  1.00  0.00           H  
HETATM   32  H   UNK     1      28.257   1.860  57.532  1.00  0.00           H  
HETATM   33  H   UNK     1      30.550   7.129  52.730  1.00  0.00           H  
HETATM   34  H   UNK     1      32.161   8.010  52.424  1.00  0.00           H  
HETATM   35  H   UNK     1      32.161   6.212  52.906  1.00  0.00           H  
HETATM   36  H   UNK     1      26.854   3.514  56.126  1.00  0.00           H  
HETATM   37  H   UNK     1      28.391   4.181  56.936  1.00  0.00           H  
HETATM   38  H   UNK     1      28.391   3.794  55.115  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10    8   12   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-169 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       3.561   6.264  39.716  1.00  0.00           C  
HETATM    2  C   UNK     1       4.733   6.081  40.633  1.00  0.00           C  
HETATM    3  C   UNK     1       6.123   5.969  39.961  1.00  0.00           C  
HETATM    4  C   UNK     1       2.516   5.127  39.867  1.00  0.00           C  
HETATM    5  C   UNK     1       6.922   4.645  40.127  1.00  0.00           C  
HETATM    6  C   UNK     1       2.870   4.107  40.996  1.00  0.00           C  
HETATM    7  C   UNK     1       6.344   3.571  40.959  1.00  0.00           C  
HETATM    8  C   UNK     1       2.781   2.637  40.638  1.00  0.00           C  
HETATM    9  C   UNK     1       7.285   3.130  42.091  1.00  0.00           C  
HETATM   10  C   UNK     1       1.998   2.466  39.280  1.00  0.00           C  
HETATM   11  C   UNK     1       8.639   3.767  42.235  1.00  0.00           C  
HETATM   12  C   UNK     1       2.602   1.526  38.208  1.00  0.00           C  
HETATM   13  H   UNK     1       3.936   6.278  38.640  1.00  0.00           H  
HETATM   14  H   UNK     1       3.052   7.246  39.992  1.00  0.00           H  
HETATM   15  H   UNK     1       4.761   6.973  41.342  1.00  0.00           H  
HETATM   16  H   UNK     1       4.563   5.076  41.144  1.00  0.00           H  
HETATM   17  H   UNK     1       6.537   6.808  39.379  1.00  0.00           H  
HETATM   18  H   UNK     1       1.504   5.595  40.106  1.00  0.00           H  
HETATM   19  H   UNK     1       2.500   4.550  38.883  1.00  0.00           H  
HETATM   20  H   UNK     1       7.898   4.511  39.635  1.00  0.00           H  
HETATM   21  H   UNK     1       3.940   4.318  41.328  1.00  0.00           H  
HETATM   22  H   UNK     1       2.081   4.267  41.803  1.00  0.00           H  
HETATM   23  H   UNK     1       5.371   3.949  41.419  1.00  0.00           H  
HETATM   24  H   UNK     1       6.166   2.669  40.286  1.00  0.00           H  
HETATM   25  H   UNK     1       2.232   2.078  41.466  1.00  0.00           H  
HETATM   26  H   UNK     1       3.833   2.213  40.522  1.00  0.00           H  
HETATM   27  H   UNK     1       6.968   2.346  42.798  1.00  0.00           H  
HETATM   28  H   UNK     1       1.050   2.998  39.100  1.00  0.00           H  
HETATM   29  H   UNK     1       8.957   4.551  41.529  1.00  0.00           H  
HETATM   30  H   UNK     1       9.314   3.451  43.047  1.00  0.00           H  
HETATM   31  H   UNK     1       3.551   1.003  38.406  1.00  0.00           H  
HETATM   32  H   UNK     1       2.083   1.382  37.247  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    5    2   17                                            
CONECT    4    1    6   18   19                                       
CONECT    5    3    7   20                                            
CONECT    6    4    8   21   22                                       
CONECT    7    5    9   23   24                                       
CONECT    8   10    6   25   26                                       
CONECT    9    7   11   27                                            
CONECT   10   12    8   28                                            
CONECT   11    9   29   30                                            
CONECT   12   10   31   32                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    4                                                      
CONECT   19    4                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28   10                                                      
CONECT   29   11                                                      
CONECT   30   11                                                      
CONECT   31   12                                                      
CONECT   32   12                                                      
MASTER        0    0    0    0    0    0    0    0   32    0   32    0
END
COMPND    Dodecane-170 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      22.852   1.763  65.158  1.00  0.00           C  
HETATM    2  C   UNK     1      21.315   1.499  64.974  1.00  0.00           C  
HETATM    3  C   UNK     1      20.620   2.743  64.451  1.00  0.00           C  
HETATM    4  C   UNK     1      23.796   0.932  64.232  1.00  0.00           C  
HETATM    5  C   UNK     1      19.242   3.006  65.061  1.00  0.00           C  
HETATM    6  C   UNK     1      24.881   1.830  63.681  1.00  0.00           C  
HETATM    7  C   UNK     1      18.669   1.854  65.840  1.00  0.00           C  
HETATM    8  C   UNK     1      26.293   1.383  64.247  1.00  0.00           C  
HETATM    9  C   UNK     1      17.341   1.318  65.248  1.00  0.00           C  
HETATM   10  C   UNK     1      26.245  -0.015  64.832  1.00  0.00           C  
HETATM   11  C   UNK     1      16.204   1.600  66.161  1.00  0.00           C  
HETATM   12  C   UNK     1      27.497  -0.936  64.553  1.00  0.00           C  
HETATM   13  H   UNK     1      23.123   1.524  66.239  1.00  0.00           H  
HETATM   14  H   UNK     1      23.017   2.854  64.871  1.00  0.00           H  
HETATM   15  H   UNK     1      20.862   1.211  65.980  1.00  0.00           H  
HETATM   16  H   UNK     1      21.173   0.653  64.223  1.00  0.00           H  
HETATM   17  H   UNK     1      21.285   3.642  64.674  1.00  0.00           H  
HETATM   18  H   UNK     1      20.454   2.575  63.336  1.00  0.00           H  
HETATM   19  H   UNK     1      23.192   0.493  63.371  1.00  0.00           H  
HETATM   20  H   UNK     1      24.270   0.088  64.834  1.00  0.00           H  
HETATM   21  H   UNK     1      19.329   3.901  65.762  1.00  0.00           H  
HETATM   22  H   UNK     1      18.533   3.189  64.187  1.00  0.00           H  
HETATM   23  H   UNK     1      24.890   1.757  62.543  1.00  0.00           H  
HETATM   24  H   UNK     1      24.674   2.905  63.997  1.00  0.00           H  
HETATM   25  H   UNK     1      19.431   1.006  65.845  1.00  0.00           H  
HETATM   26  H   UNK     1      18.443   2.234  66.890  1.00  0.00           H  
HETATM   27  H   UNK     1      27.054   1.403  63.399  1.00  0.00           H  
HETATM   28  H   UNK     1      26.587   2.106  65.078  1.00  0.00           H  
HETATM   29  H   UNK     1      17.148   1.824  64.245  1.00  0.00           H  
HETATM   30  H   UNK     1      17.430   0.190  65.114  1.00  0.00           H  
HETATM   31  H   UNK     1      25.384  -0.369  65.420  1.00  0.00           H  
HETATM   32  H   UNK     1      15.754   0.617  66.522  1.00  0.00           H  
HETATM   33  H   UNK     1      16.575   2.199  67.056  1.00  0.00           H  
HETATM   34  H   UNK     1      15.410   2.199  65.604  1.00  0.00           H  
HETATM   35  H   UNK     1      28.343  -0.551  63.962  1.00  0.00           H  
HETATM   36  H   UNK     1      27.525  -1.963  64.951  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9    7   11   29   30                                       
CONECT   10    8   12   31                                            
CONECT   11    9   32   33   34                                       
CONECT   12   10   35   36                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-171 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       9.775  11.716  48.294  1.00  0.00           C  
HETATM    2  C   UNK     1      11.187  11.133  48.400  1.00  0.00           C  
HETATM    3  C   UNK     1      11.588   9.951  47.472  1.00  0.00           C  
HETATM    4  C   UNK     1       8.827  10.898  47.417  1.00  0.00           C  
HETATM    5  C   UNK     1      12.858  10.056  46.574  1.00  0.00           C  
HETATM    6  C   UNK     1       8.022  11.790  46.482  1.00  0.00           C  
HETATM    7  C   UNK     1      13.580  11.414  46.929  1.00  0.00           C  
HETATM    8  C   UNK     1       8.228  13.320  46.655  1.00  0.00           C  
HETATM    9  C   UNK     1      13.980  12.436  45.830  1.00  0.00           C  
HETATM   10  C   UNK     1       6.946  14.048  47.143  1.00  0.00           C  
HETATM   11  C   UNK     1      13.807  11.810  44.443  1.00  0.00           C  
HETATM   12  C   UNK     1       5.682  13.119  47.029  1.00  0.00           C  
HETATM   13  H   UNK     1       9.852  12.765  47.856  1.00  0.00           H  
HETATM   14  H   UNK     1       9.337  11.710  49.347  1.00  0.00           H  
HETATM   15  H   UNK     1      11.320  10.775  49.474  1.00  0.00           H  
HETATM   16  H   UNK     1      11.860  11.988  48.058  1.00  0.00           H  
HETATM   17  H   UNK     1      10.706   9.768  46.774  1.00  0.00           H  
HETATM   18  H   UNK     1      11.858   9.123  48.208  1.00  0.00           H  
HETATM   19  H   UNK     1       8.109  10.320  48.088  1.00  0.00           H  
HETATM   20  H   UNK     1       9.452  10.186  46.783  1.00  0.00           H  
HETATM   21  H   UNK     1      12.558  10.051  45.474  1.00  0.00           H  
HETATM   22  H   UNK     1      13.553   9.172  46.758  1.00  0.00           H  
HETATM   23  H   UNK     1       6.917  11.565  46.652  1.00  0.00           H  
HETATM   24  H   UNK     1       8.392  11.547  45.432  1.00  0.00           H  
HETATM   25  H   UNK     1      14.542  11.133  47.472  1.00  0.00           H  
HETATM   26  H   UNK     1      12.771  11.977  47.502  1.00  0.00           H  
HETATM   27  H   UNK     1       9.057  13.492  47.418  1.00  0.00           H  
HETATM   28  H   UNK     1       8.497  13.748  45.634  1.00  0.00           H  
HETATM   29  H   UNK     1      15.070  12.737  45.974  1.00  0.00           H  
HETATM   30  H   UNK     1      13.310  13.354  45.912  1.00  0.00           H  
HETATM   31  H   UNK     1       7.085  14.354  48.233  1.00  0.00           H  
HETATM   32  H   UNK     1       6.781  14.964  46.486  1.00  0.00           H  
HETATM   33  H   UNK     1      12.696  11.705  44.209  1.00  0.00           H  
HETATM   34  H   UNK     1      14.298  12.478  43.661  1.00  0.00           H  
HETATM   35  H   UNK     1      14.297  10.781  44.427  1.00  0.00           H  
HETATM   36  H   UNK     1       6.009  12.028  47.058  1.00  0.00           H  
HETATM   37  H   UNK     1       4.977  13.329  47.899  1.00  0.00           H  
HETATM   38  H   UNK     1       5.146  13.329  46.045  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10    8   12   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-172 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       0.722  38.898  35.204  1.00  0.00           C  
HETATM    2  C   UNK     1       0.991  37.606  34.416  1.00  0.00           C  
HETATM    3  C   UNK     1       2.208  36.822  34.848  1.00  0.00           C  
HETATM    4  C   UNK     1       1.787  39.266  36.271  1.00  0.00           C  
HETATM    5  C   UNK     1       1.824  35.371  35.139  1.00  0.00           C  
HETATM    6  C   UNK     1       2.058  40.773  36.268  1.00  0.00           C  
HETATM    7  C   UNK     1       2.063  34.852  36.500  1.00  0.00           C  
HETATM    8  C   UNK     1       1.118  41.497  35.283  1.00  0.00           C  
HETATM    9  C   UNK     1       0.852  34.238  37.185  1.00  0.00           C  
HETATM   10  C   UNK     1       0.012  42.396  35.967  1.00  0.00           C  
HETATM   11  C   UNK     1      -0.357  33.992  36.275  1.00  0.00           C  
HETATM   12  C   UNK     1      -0.055  42.431  37.474  1.00  0.00           C  
HETATM   13  H   UNK     1      -0.168  39.522  35.024  1.00  0.00           H  
HETATM   14  H   UNK     1       0.340  37.274  33.592  1.00  0.00           H  
HETATM   15  H   UNK     1       2.987  36.847  34.016  1.00  0.00           H  
HETATM   16  H   UNK     1       2.637  37.291  35.795  1.00  0.00           H  
HETATM   17  H   UNK     1       1.408  38.956  37.301  1.00  0.00           H  
HETATM   18  H   UNK     1       2.756  38.718  36.025  1.00  0.00           H  
HETATM   19  H   UNK     1       0.709  35.266  34.926  1.00  0.00           H  
HETATM   20  H   UNK     1       2.514  34.754  34.473  1.00  0.00           H  
HETATM   21  H   UNK     1       3.140  40.957  35.956  1.00  0.00           H  
HETATM   22  H   UNK     1       1.872  41.180  37.316  1.00  0.00           H  
HETATM   23  H   UNK     1       3.050  34.906  36.986  1.00  0.00           H  
HETATM   24  H   UNK     1       0.593  40.709  34.648  1.00  0.00           H  
HETATM   25  H   UNK     1       1.773  42.201  34.670  1.00  0.00           H  
HETATM   26  H   UNK     1       0.844  33.988  38.258  1.00  0.00           H  
HETATM   27  H   UNK     1      -0.693  42.983  35.358  1.00  0.00           H  
HETATM   28  H   UNK     1      -0.518  32.870  36.153  1.00  0.00           H  
HETATM   29  H   UNK     1      -1.285  34.461  36.741  1.00  0.00           H  
HETATM   30  H   UNK     1      -0.165  34.461  35.254  1.00  0.00           H  
HETATM   31  H   UNK     1       0.656  41.838  38.071  1.00  0.00           H  
HETATM   32  H   UNK     1      -0.816  43.049  37.977  1.00  0.00           H  
CONECT    1    2    4   13                                            
CONECT    2    3    1   14                                            
CONECT    3    2    5   15   16                                       
CONECT    4    1    6   17   18                                       
CONECT    5    3    7   19   20                                       
CONECT    6    8    4   21   22                                       
CONECT    7    5    9   23                                            
CONECT    8   10    6   24   25                                       
CONECT    9   11    7   26                                            
CONECT   10    8   12   27                                            
CONECT   11    9   28   29   30                                       
CONECT   12   10   31   32                                            
CONECT   13    1                                                      
CONECT   14    2                                                      
CONECT   15    3                                                      
CONECT   16    3                                                      
CONECT   17    4                                                      
CONECT   18    4                                                      
CONECT   19    5                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    8                                                      
CONECT   25    8                                                      
CONECT   26    9                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   11                                                      
CONECT   31   12                                                      
CONECT   32   12                                                      
MASTER        0    0    0    0    0    0    0    0   32    0   32    0
END
COMPND    Dodecane-173 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      14.591  30.531  39.907  1.00  0.00           C  
HETATM    2  C   UNK     1      15.491  31.573  39.153  1.00  0.00           C  
HETATM    3  C   UNK     1      14.814  32.799  38.527  1.00  0.00           C  
HETATM    4  C   UNK     1      13.197  31.072  40.127  1.00  0.00           C  
HETATM    5  C   UNK     1      15.203  32.996  37.053  1.00  0.00           C  
HETATM    6  C   UNK     1      12.857  31.393  41.559  1.00  0.00           C  
HETATM    7  C   UNK     1      14.071  33.209  35.982  1.00  0.00           C  
HETATM    8  C   UNK     1      11.653  30.600  42.103  1.00  0.00           C  
HETATM    9  C   UNK     1      14.134  34.635  35.395  1.00  0.00           C  
HETATM   10  C   UNK     1      11.256  29.371  41.257  1.00  0.00           C  
HETATM   11  C   UNK     1      15.484  35.340  35.631  1.00  0.00           C  
HETATM   12  C   UNK     1       9.752  29.118  41.087  1.00  0.00           C  
HETATM   13  H   UNK     1      14.525  29.577  39.286  1.00  0.00           H  
HETATM   14  H   UNK     1      15.060  30.318  40.924  1.00  0.00           H  
HETATM   15  H   UNK     1      16.022  31.014  38.312  1.00  0.00           H  
HETATM   16  H   UNK     1      16.163  32.006  39.965  1.00  0.00           H  
HETATM   17  H   UNK     1      15.123  33.726  39.114  1.00  0.00           H  
HETATM   18  H   UNK     1      13.687  32.632  38.570  1.00  0.00           H  
HETATM   19  H   UNK     1      13.089  32.028  39.515  1.00  0.00           H  
HETATM   20  H   UNK     1      12.481  30.245  39.807  1.00  0.00           H  
HETATM   21  H   UNK     1      15.790  32.071  36.737  1.00  0.00           H  
HETATM   22  H   UNK     1      15.766  33.987  37.051  1.00  0.00           H  
HETATM   23  H   UNK     1      13.765  31.158  42.206  1.00  0.00           H  
HETATM   24  H   UNK     1      12.572  32.496  41.593  1.00  0.00           H  
HETATM   25  H   UNK     1      13.055  33.053  36.476  1.00  0.00           H  
HETATM   26  H   UNK     1      14.220  32.459  35.137  1.00  0.00           H  
HETATM   27  H   UNK     1      10.757  31.303  42.151  1.00  0.00           H  
HETATM   28  H   UNK     1      11.965  30.201  43.125  1.00  0.00           H  
HETATM   29  H   UNK     1      13.313  35.261  35.878  1.00  0.00           H  
HETATM   30  H   UNK     1      14.000  34.539  34.267  1.00  0.00           H  
HETATM   31  H   UNK     1      12.011  28.711  40.801  1.00  0.00           H  
HETATM   32  H   UNK     1      16.302  34.559  35.773  1.00  0.00           H  
HETATM   33  H   UNK     1      15.734  35.992  34.729  1.00  0.00           H  
HETATM   34  H   UNK     1      15.415  35.992  36.563  1.00  0.00           H  
HETATM   35  H   UNK     1       9.023  29.797  41.557  1.00  0.00           H  
HETATM   36  H   UNK     1       9.402  28.258  40.496  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10   12    8   31                                            
CONECT   11    9   32   33   34                                       
CONECT   12   10   35   36                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-174 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      37.114  39.305  67.015  1.00  0.00           C  
HETATM    2  C   UNK     1      38.073  38.480  67.957  1.00  0.00           C  
HETATM    3  C   UNK     1      38.601  37.201  67.253  1.00  0.00           C  
HETATM    4  C   UNK     1      35.622  39.435  67.314  1.00  0.00           C  
HETATM    5  C   UNK     1      39.322  37.363  65.961  1.00  0.00           C  
HETATM    6  C   UNK     1      34.667  38.913  66.255  1.00  0.00           C  
HETATM    7  C   UNK     1      40.875  37.248  66.058  1.00  0.00           C  
HETATM    8  C   UNK     1      35.450  38.232  65.145  1.00  0.00           C  
HETATM    9  C   UNK     1      41.450  36.900  67.436  1.00  0.00           C  
HETATM   10  C   UNK     1      35.382  38.850  63.687  1.00  0.00           C  
HETATM   11  C   UNK     1      42.477  37.881  68.022  1.00  0.00           C  
HETATM   12  C   UNK     1      34.692  40.204  63.659  1.00  0.00           C  
HETATM   13  H   UNK     1      37.195  38.834  65.981  1.00  0.00           H  
HETATM   14  H   UNK     1      37.487  40.373  67.159  1.00  0.00           H  
HETATM   15  H   UNK     1      38.959  39.136  68.248  1.00  0.00           H  
HETATM   16  H   UNK     1      37.482  38.163  68.879  1.00  0.00           H  
HETATM   17  H   UNK     1      37.704  36.525  67.058  1.00  0.00           H  
HETATM   18  H   UNK     1      39.386  36.785  67.967  1.00  0.00           H  
HETATM   19  H   UNK     1      35.396  40.541  67.469  1.00  0.00           H  
HETATM   20  H   UNK     1      35.442  38.780  68.229  1.00  0.00           H  
HETATM   21  H   UNK     1      39.067  38.391  65.540  1.00  0.00           H  
HETATM   22  H   UNK     1      38.978  36.505  65.294  1.00  0.00           H  
HETATM   23  H   UNK     1      34.073  39.784  65.819  1.00  0.00           H  
HETATM   24  H   UNK     1      33.954  38.161  66.729  1.00  0.00           H  
HETATM   25  H   UNK     1      41.210  36.439  65.329  1.00  0.00           H  
HETATM   26  H   UNK     1      41.270  38.291  65.821  1.00  0.00           H  
HETATM   27  H   UNK     1      35.071  37.159  65.074  1.00  0.00           H  
HETATM   28  H   UNK     1      36.540  38.357  65.452  1.00  0.00           H  
HETATM   29  H   UNK     1      41.142  35.992  67.978  1.00  0.00           H  
HETATM   30  H   UNK     1      34.807  38.133  63.013  1.00  0.00           H  
HETATM   31  H   UNK     1      36.452  39.000  63.325  1.00  0.00           H  
HETATM   32  H   UNK     1      42.764  38.781  67.455  1.00  0.00           H  
HETATM   33  H   UNK     1      42.925  37.685  69.009  1.00  0.00           H  
HETATM   34  H   UNK     1      33.562  40.056  63.662  1.00  0.00           H  
HETATM   35  H   UNK     1      34.999  40.806  64.578  1.00  0.00           H  
HETATM   36  H   UNK     1      34.999  40.767  62.716  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9    7   11   29                                            
CONECT   10   12    8   30   31                                       
CONECT   11    9   32   33                                            
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-175 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       1.861  29.513  33.843  1.00  0.00           C  
HETATM    2  C   UNK     1       0.682  28.568  34.226  1.00  0.00           C  
HETATM    3  C   UNK     1       1.143  27.188  34.798  1.00  0.00           C  
HETATM    4  C   UNK     1       1.645  31.000  34.307  1.00  0.00           C  
HETATM    5  C   UNK     1       0.602  25.904  34.225  1.00  0.00           C  
HETATM    6  C   UNK     1       1.532  31.980  33.150  1.00  0.00           C  
HETATM    7  C   UNK     1      -0.855  26.109  33.575  1.00  0.00           C  
HETATM    8  C   UNK     1       1.555  31.285  31.760  1.00  0.00           C  
HETATM    9  C   UNK     1      -0.957  25.648  32.115  1.00  0.00           C  
HETATM   10  C   UNK     1       0.296  31.340  30.950  1.00  0.00           C  
HETATM   11  C   UNK     1       0.343  25.452  31.307  1.00  0.00           C  
HETATM   12  C   UNK     1       0.123  30.121  30.024  1.00  0.00           C  
HETATM   13  H   UNK     1       2.814  29.117  34.329  1.00  0.00           H  
HETATM   14  H   UNK     1       1.930  29.521  32.705  1.00  0.00           H  
HETATM   15  H   UNK     1       0.044  29.090  35.014  1.00  0.00           H  
HETATM   16  H   UNK     1       0.101  28.355  33.268  1.00  0.00           H  
HETATM   17  H   UNK     1       0.877  27.189  35.907  1.00  0.00           H  
HETATM   18  H   UNK     1       2.247  27.150  34.517  1.00  0.00           H  
HETATM   19  H   UNK     1       2.529  31.309  34.957  1.00  0.00           H  
HETATM   20  H   UNK     1       0.659  31.036  34.878  1.00  0.00           H  
HETATM   21  H   UNK     1       0.529  25.130  35.059  1.00  0.00           H  
HETATM   22  H   UNK     1       1.311  25.555  33.404  1.00  0.00           H  
HETATM   23  H   UNK     1       2.407  32.710  33.205  1.00  0.00           H  
HETATM   24  H   UNK     1       0.528  32.511  33.249  1.00  0.00           H  
HETATM   25  H   UNK     1      -1.115  27.218  33.620  1.00  0.00           H  
HETATM   26  H   UNK     1      -1.579  25.465  34.176  1.00  0.00           H  
HETATM   27  H   UNK     1       1.805  30.186  31.930  1.00  0.00           H  
HETATM   28  H   UNK     1       2.323  31.866  31.152  1.00  0.00           H  
HETATM   29  H   UNK     1      -1.939  25.461  31.652  1.00  0.00           H  
HETATM   30  H   UNK     1       0.317  32.283  30.309  1.00  0.00           H  
HETATM   31  H   UNK     1      -0.580  31.342  31.679  1.00  0.00           H  
HETATM   32  H   UNK     1       1.320  25.642  31.780  1.00  0.00           H  
HETATM   33  H   UNK     1       0.295  25.121  30.258  1.00  0.00           H  
HETATM   34  H   UNK     1      -0.987  29.916  29.869  1.00  0.00           H  
HETATM   35  H   UNK     1       0.615  30.335  29.018  1.00  0.00           H  
HETATM   36  H   UNK     1       0.614  29.210  30.501  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9   11    7   29                                            
CONECT   10   12    8   30   31                                       
CONECT   11    9   32   33                                            
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-176 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      23.493  35.859  67.860  1.00  0.00           C  
HETATM    2  C   UNK     1      24.621  34.886  68.038  1.00  0.00           C  
HETATM    3  C   UNK     1      24.772  34.150  66.741  1.00  0.00           C  
HETATM    4  C   UNK     1      22.294  35.784  68.914  1.00  0.00           C  
HETATM    5  C   UNK     1      26.008  34.400  65.883  1.00  0.00           C  
HETATM    6  C   UNK     1      21.941  37.094  69.719  1.00  0.00           C  
HETATM    7  C   UNK     1      26.883  35.546  66.529  1.00  0.00           C  
HETATM    8  C   UNK     1      22.783  38.323  69.265  1.00  0.00           C  
HETATM    9  C   UNK     1      27.247  36.657  65.561  1.00  0.00           C  
HETATM   10  C   UNK     1      23.593  38.838  70.481  1.00  0.00           C  
HETATM   11  C   UNK     1      26.699  36.498  64.105  1.00  0.00           C  
HETATM   12  C   UNK     1      23.358  37.935  71.721  1.00  0.00           C  
HETATM   13  H   UNK     1      23.934  36.909  67.915  1.00  0.00           H  
HETATM   14  H   UNK     1      23.023  35.586  66.858  1.00  0.00           H  
HETATM   15  H   UNK     1      24.379  34.154  68.878  1.00  0.00           H  
HETATM   16  H   UNK     1      25.586  35.426  68.314  1.00  0.00           H  
HETATM   17  H   UNK     1      23.865  34.413  66.102  1.00  0.00           H  
HETATM   18  H   UNK     1      24.876  33.060  67.057  1.00  0.00           H  
HETATM   19  H   UNK     1      21.357  35.473  68.342  1.00  0.00           H  
HETATM   20  H   UNK     1      22.652  35.047  69.706  1.00  0.00           H  
HETATM   21  H   UNK     1      25.686  34.714  64.836  1.00  0.00           H  
HETATM   22  H   UNK     1      26.625  33.443  65.824  1.00  0.00           H  
HETATM   23  H   UNK     1      20.836  37.331  69.564  1.00  0.00           H  
HETATM   24  H   UNK     1      22.180  36.898  70.816  1.00  0.00           H  
HETATM   25  H   UNK     1      27.847  35.083  66.924  1.00  0.00           H  
HETATM   26  H   UNK     1      26.256  36.018  67.356  1.00  0.00           H  
HETATM   27  H   UNK     1      23.496  38.015  68.431  1.00  0.00           H  
HETATM   28  H   UNK     1      22.097  39.146  68.876  1.00  0.00           H  
HETATM   29  H   UNK     1      27.860  37.521  65.864  1.00  0.00           H  
HETATM   30  H   UNK     1      24.703  38.833  70.220  1.00  0.00           H  
HETATM   31  H   UNK     1      23.248  39.896  70.728  1.00  0.00           H  
HETATM   32  H   UNK     1      26.089  35.620  63.840  1.00  0.00           H  
HETATM   33  H   UNK     1      26.921  37.264  63.346  1.00  0.00           H  
HETATM   34  H   UNK     1      22.238  37.810  71.894  1.00  0.00           H  
HETATM   35  H   UNK     1      23.831  36.914  71.543  1.00  0.00           H  
HETATM   36  H   UNK     1      23.831  38.419  72.638  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9   11    7   29                                            
CONECT   10    8   12   30   31                                       
CONECT   11    9   32   33                                            
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-177 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      13.393  34.368  25.911  1.00  0.00           C  
HETATM    2  C   UNK     1      14.540  35.455  25.809  1.00  0.00           C  
HETATM    3  C   UNK     1      13.924  36.756  25.262  1.00  0.00           C  
HETATM    4  C   UNK     1      11.928  34.767  25.496  1.00  0.00           C  
HETATM    5  C   UNK     1      14.471  37.986  26.017  1.00  0.00           C  
HETATM    6  C   UNK     1      10.833  34.595  26.576  1.00  0.00           C  
HETATM    7  C   UNK     1      15.009  39.121  25.154  1.00  0.00           C  
HETATM    8  C   UNK     1       9.658  33.801  26.003  1.00  0.00           C  
HETATM    9  C   UNK     1      15.620  38.736  23.801  1.00  0.00           C  
HETATM   10  C   UNK     1       8.342  34.493  26.111  1.00  0.00           C  
HETATM   11  C   UNK     1      15.054  39.392  22.551  1.00  0.00           C  
HETATM   12  C   UNK     1       8.566  35.910  26.814  1.00  0.00           C  
HETATM   13  H   UNK     1      13.351  34.026  26.998  1.00  0.00           H  
HETATM   14  H   UNK     1      13.691  33.580  25.143  1.00  0.00           H  
HETATM   15  H   UNK     1      15.357  35.088  25.103  1.00  0.00           H  
HETATM   16  H   UNK     1      15.001  35.639  26.835  1.00  0.00           H  
HETATM   17  H   UNK     1      14.179  36.853  24.155  1.00  0.00           H  
HETATM   18  H   UNK     1      12.794  36.713  25.407  1.00  0.00           H  
HETATM   19  H   UNK     1      11.942  35.865  25.189  1.00  0.00           H  
HETATM   20  H   UNK     1      11.644  34.045  24.661  1.00  0.00           H  
HETATM   21  H   UNK     1      15.318  37.631  26.692  1.00  0.00           H  
HETATM   22  H   UNK     1      13.578  38.423  26.574  1.00  0.00           H  
HETATM   23  H   UNK     1      11.267  34.036  27.469  1.00  0.00           H  
HETATM   24  H   UNK     1      10.466  35.623  26.906  1.00  0.00           H  
HETATM   25  H   UNK     1      15.815  39.659  25.755  1.00  0.00           H  
HETATM   26  H   UNK     1      14.098  39.757  24.898  1.00  0.00           H  
HETATM   27  H   UNK     1       9.588  32.811  26.565  1.00  0.00           H  
HETATM   28  H   UNK     1       9.866  33.665  24.891  1.00  0.00           H  
HETATM   29  H   UNK     1      16.443  38.006  23.737  1.00  0.00           H  
HETATM   30  H   UNK     1       7.903  34.646  25.070  1.00  0.00           H  
HETATM   31  H   UNK     1       7.620  33.862  26.728  1.00  0.00           H  
HETATM   32  H   UNK     1      14.231  40.119  22.635  1.00  0.00           H  
HETATM   33  H   UNK     1      15.468  39.139  21.561  1.00  0.00           H  
HETATM   34  H   UNK     1       7.555  36.382  27.049  1.00  0.00           H  
HETATM   35  H   UNK     1       9.151  35.766  27.782  1.00  0.00           H  
HETATM   36  H   UNK     1       9.151  36.593  26.114  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9   11    7   29                                            
CONECT   10    8   12   30   31                                       
CONECT   11    9   32   33                                            
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-178 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      18.048  -0.936  24.970  1.00  0.00           C  
HETATM    2  C   UNK     1      18.136   0.453  24.345  1.00  0.00           C  
HETATM    3  C   UNK     1      17.483   1.592  25.095  1.00  0.00           C  
HETATM    4  C   UNK     1      17.426  -0.877  26.427  1.00  0.00           C  
HETATM    5  C   UNK     1      18.512   2.695  25.363  1.00  0.00           C  
HETATM    6  C   UNK     1      18.515  -0.939  27.575  1.00  0.00           C  
HETATM    7  C   UNK     1      19.879   2.410  24.705  1.00  0.00           C  
HETATM    8  C   UNK     1      18.557  -1.958  28.705  1.00  0.00           C  
HETATM    9  C   UNK     1      20.266   3.496  23.615  1.00  0.00           C  
HETATM   10  C   UNK     1      18.466  -1.430  30.167  1.00  0.00           C  
HETATM   11  C   UNK     1      20.442   4.863  24.293  1.00  0.00           C  
HETATM   12  C   UNK     1      18.257   0.100  30.183  1.00  0.00           C  
HETATM   13  H   UNK     1      17.391  -1.597  24.313  1.00  0.00           H  
HETATM   14  H   UNK     1      19.102  -1.362  25.047  1.00  0.00           H  
HETATM   15  H   UNK     1      19.241   0.707  24.229  1.00  0.00           H  
HETATM   16  H   UNK     1      17.553   0.373  23.368  1.00  0.00           H  
HETATM   17  H   UNK     1      16.628   2.015  24.472  1.00  0.00           H  
HETATM   18  H   UNK     1      17.079   1.205  26.089  1.00  0.00           H  
HETATM   19  H   UNK     1      16.843   0.097  26.533  1.00  0.00           H  
HETATM   20  H   UNK     1      16.757  -1.792  26.546  1.00  0.00           H  
HETATM   21  H   UNK     1      18.662   2.789  26.489  1.00  0.00           H  
HETATM   22  H   UNK     1      18.108   3.660  24.909  1.00  0.00           H  
HETATM   23  H   UNK     1      19.514  -1.047  27.036  1.00  0.00           H  
HETATM   24  H   UNK     1      18.237  -0.002  28.162  1.00  0.00           H  
HETATM   25  H   UNK     1      19.838   1.387  24.204  1.00  0.00           H  
HETATM   26  H   UNK     1      20.672   2.442  25.524  1.00  0.00           H  
HETATM   27  H   UNK     1      17.684  -2.674  28.548  1.00  0.00           H  
HETATM   28  H   UNK     1      19.595  -2.422  28.633  1.00  0.00           H  
HETATM   29  H   UNK     1      19.438   3.562  22.835  1.00  0.00           H  
HETATM   30  H   UNK     1      21.242   3.195  23.109  1.00  0.00           H  
HETATM   31  H   UNK     1      17.588  -1.933  30.692  1.00  0.00           H  
HETATM   32  H   UNK     1      19.441  -1.672  30.705  1.00  0.00           H  
HETATM   33  H   UNK     1      19.417   5.312  24.515  1.00  0.00           H  
HETATM   34  H   UNK     1      21.019   4.733  25.267  1.00  0.00           H  
HETATM   35  H   UNK     1      21.019   5.559  23.599  1.00  0.00           H  
HETATM   36  H   UNK     1      17.141   0.332  30.185  1.00  0.00           H  
HETATM   37  H   UNK     1      18.738   0.539  31.118  1.00  0.00           H  
HETATM   38  H   UNK     1      18.738   0.559  29.257  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10    8   12   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-179 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      45.359  18.939  65.356  1.00  0.00           C  
HETATM    2  C   UNK     1      44.431  18.141  64.305  1.00  0.00           C  
HETATM    3  C   UNK     1      45.159  17.328  63.199  1.00  0.00           C  
HETATM    4  C   UNK     1      45.676  20.403  65.067  1.00  0.00           C  
HETATM    5  C   UNK     1      44.602  15.853  62.947  1.00  0.00           C  
HETATM    6  C   UNK     1      45.383  21.273  66.290  1.00  0.00           C  
HETATM    7  C   UNK     1      43.314  15.471  63.778  1.00  0.00           C  
HETATM    8  C   UNK     1      45.272  20.501  67.672  1.00  0.00           C  
HETATM    9  C   UNK     1      43.468  14.423  64.879  1.00  0.00           C  
HETATM   10  C   UNK     1      46.394  20.872  68.630  1.00  0.00           C  
HETATM   11  C   UNK     1      44.886  13.849  65.181  1.00  0.00           C  
HETATM   12  C   UNK     1      47.502  21.852  68.056  1.00  0.00           C  
HETATM   13  H   UNK     1      44.835  18.899  66.368  1.00  0.00           H  
HETATM   14  H   UNK     1      46.369  18.413  65.300  1.00  0.00           H  
HETATM   15  H   UNK     1      43.763  18.906  63.786  1.00  0.00           H  
HETATM   16  H   UNK     1      43.878  17.364  64.928  1.00  0.00           H  
HETATM   17  H   UNK     1      46.003  17.743  62.626  1.00  0.00           H  
HETATM   18  H   UNK     1      46.779  20.500  64.795  1.00  0.00           H  
HETATM   19  H   UNK     1      45.023  20.755  64.202  1.00  0.00           H  
HETATM   20  H   UNK     1      45.082  15.152  62.246  1.00  0.00           H  
HETATM   21  H   UNK     1      46.220  22.041  66.383  1.00  0.00           H  
HETATM   22  H   UNK     1      44.355  21.731  66.106  1.00  0.00           H  
HETATM   23  H   UNK     1      42.340  15.943  63.571  1.00  0.00           H  
HETATM   24  H   UNK     1      44.274  20.760  68.158  1.00  0.00           H  
HETATM   25  H   UNK     1      45.352  19.385  67.457  1.00  0.00           H  
HETATM   26  H   UNK     1      42.592  14.078  65.450  1.00  0.00           H  
HETATM   27  H   UNK     1      46.434  20.485  69.660  1.00  0.00           H  
HETATM   28  H   UNK     1      44.845  12.710  65.172  1.00  0.00           H  
HETATM   29  H   UNK     1      45.619  14.209  64.385  1.00  0.00           H  
HETATM   30  H   UNK     1      45.230  14.209  66.206  1.00  0.00           H  
HETATM   31  H   UNK     1      47.429  22.219  67.021  1.00  0.00           H  
HETATM   32  H   UNK     1      48.345  22.163  68.693  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17                                            
CONECT    4    1    6   18   19                                       
CONECT    5    3    7   20                                            
CONECT    6    4    8   21   22                                       
CONECT    7    5    9   23                                            
CONECT    8    6   10   24   25                                       
CONECT    9    7   11   26                                            
CONECT   10    8   12   27                                            
CONECT   11    9   28   29   30                                       
CONECT   12   10   31   32                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    4                                                      
CONECT   19    4                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    8                                                      
CONECT   25    8                                                      
CONECT   26    9                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   11                                                      
CONECT   31   12                                                      
CONECT   32   12                                                      
MASTER        0    0    0    0    0    0    0    0   32    0   32    0
END
COMPND    Dodecane-180 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      38.737   8.947  28.801  1.00  0.00           C  
HETATM    2  C   UNK     1      39.524   8.314  27.618  1.00  0.00           C  
HETATM    3  C   UNK     1      39.536   6.777  27.842  1.00  0.00           C  
HETATM    4  C   UNK     1      39.440  10.048  29.600  1.00  0.00           C  
HETATM    5  C   UNK     1      38.641   6.225  28.894  1.00  0.00           C  
HETATM    6  C   UNK     1      40.712  10.475  29.058  1.00  0.00           C  
HETATM    7  C   UNK     1      37.425   5.483  28.288  1.00  0.00           C  
HETATM    8  C   UNK     1      40.850  11.884  28.457  1.00  0.00           C  
HETATM    9  C   UNK     1      35.994   5.945  28.577  1.00  0.00           C  
HETATM   10  C   UNK     1      42.139  12.656  28.887  1.00  0.00           C  
HETATM   11  C   UNK     1      35.989   7.134  29.516  1.00  0.00           C  
HETATM   12  C   UNK     1      43.019  11.990  29.942  1.00  0.00           C  
HETATM   13  H   UNK     1      37.778   9.392  28.375  1.00  0.00           H  
HETATM   14  H   UNK     1      38.587   8.095  29.544  1.00  0.00           H  
HETATM   15  H   UNK     1      40.592   8.714  27.601  1.00  0.00           H  
HETATM   16  H   UNK     1      39.034   8.573  26.622  1.00  0.00           H  
HETATM   17  H   UNK     1      39.245   6.287  26.856  1.00  0.00           H  
HETATM   18  H   UNK     1      40.590   6.548  28.212  1.00  0.00           H  
HETATM   19  H   UNK     1      38.749  10.955  29.638  1.00  0.00           H  
HETATM   20  H   UNK     1      39.661   9.607  30.628  1.00  0.00           H  
HETATM   21  H   UNK     1      39.235   5.496  29.538  1.00  0.00           H  
HETATM   22  H   UNK     1      38.248   7.096  29.516  1.00  0.00           H  
HETATM   23  H   UNK     1      40.985   9.736  28.233  1.00  0.00           H  
HETATM   24  H   UNK     1      41.393  10.507  29.971  1.00  0.00           H  
HETATM   25  H   UNK     1      37.495   4.402  28.643  1.00  0.00           H  
HETATM   26  H   UNK     1      37.535   5.691  27.172  1.00  0.00           H  
HETATM   27  H   UNK     1      39.945  12.498  28.781  1.00  0.00           H  
HETATM   28  H   UNK     1      40.919  11.747  27.328  1.00  0.00           H  
HETATM   29  H   UNK     1      35.492   6.241  27.598  1.00  0.00           H  
HETATM   30  H   UNK     1      35.428   5.088  29.073  1.00  0.00           H  
HETATM   31  H   UNK     1      42.401  13.633  28.450  1.00  0.00           H  
HETATM   32  H   UNK     1      34.913   7.430  29.750  1.00  0.00           H  
HETATM   33  H   UNK     1      36.525   6.857  30.483  1.00  0.00           H  
HETATM   34  H   UNK     1      36.525   8.011  29.022  1.00  0.00           H  
HETATM   35  H   UNK     1      42.733  11.012  30.361  1.00  0.00           H  
HETATM   36  H   UNK     1      43.941  12.487  30.284  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9    7   11   29   30                                       
CONECT   10    8   12   31                                            
CONECT   11    9   32   33   34                                       
CONECT   12   10   35   36                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-181 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       2.707  23.846  58.071  1.00  0.00           C  
HETATM    2  C   UNK     1       2.934  22.490  57.423  1.00  0.00           C  
HETATM    3  C   UNK     1       4.264  21.738  57.682  1.00  0.00           C  
HETATM    4  C   UNK     1       1.294  24.052  58.569  1.00  0.00           C  
HETATM    5  C   UNK     1       4.082  20.378  58.370  1.00  0.00           C  
HETATM    6  C   UNK     1       0.348  23.062  57.870  1.00  0.00           C  
HETATM    7  C   UNK     1       2.590  20.038  58.606  1.00  0.00           C  
HETATM    8  C   UNK     1      -0.633  23.854  56.938  1.00  0.00           C  
HETATM    9  C   UNK     1       2.274  19.564  60.073  1.00  0.00           C  
HETATM   10  C   UNK     1      -0.628  23.503  55.417  1.00  0.00           C  
HETATM   11  C   UNK     1       3.352  18.721  60.683  1.00  0.00           C  
HETATM   12  C   UNK     1      -0.047  22.181  54.961  1.00  0.00           C  
HETATM   13  H   UNK     1       3.418  23.946  58.956  1.00  0.00           H  
HETATM   14  H   UNK     1       2.897  24.635  57.270  1.00  0.00           H  
HETATM   15  H   UNK     1       2.852  22.643  56.296  1.00  0.00           H  
HETATM   16  H   UNK     1       2.148  21.824  57.909  1.00  0.00           H  
HETATM   17  H   UNK     1       4.783  21.568  56.681  1.00  0.00           H  
HETATM   18  H   UNK     1       4.882  22.387  58.387  1.00  0.00           H  
HETATM   19  H   UNK     1       0.964  25.119  58.339  1.00  0.00           H  
HETATM   20  H   UNK     1       1.261  23.875  59.695  1.00  0.00           H  
HETATM   21  H   UNK     1       4.543  19.569  57.713  1.00  0.00           H  
HETATM   22  H   UNK     1       4.594  20.429  59.387  1.00  0.00           H  
HETATM   23  H   UNK     1      -0.250  22.489  58.653  1.00  0.00           H  
HETATM   24  H   UNK     1       0.957  22.327  57.247  1.00  0.00           H  
HETATM   25  H   UNK     1       1.969  20.969  58.387  1.00  0.00           H  
HETATM   26  H   UNK     1       2.332  19.170  57.913  1.00  0.00           H  
HETATM   27  H   UNK     1      -0.375  24.960  57.033  1.00  0.00           H  
HETATM   28  H   UNK     1      -1.674  23.561  57.298  1.00  0.00           H  
HETATM   29  H   UNK     1       2.128  20.487  60.725  1.00  0.00           H  
HETATM   30  H   UNK     1       1.338  18.915  60.017  1.00  0.00           H  
HETATM   31  H   UNK     1      -1.043  24.210  54.682  1.00  0.00           H  
HETATM   32  H   UNK     1       3.100  17.618  60.540  1.00  0.00           H  
HETATM   33  H   UNK     1       4.347  18.952  60.176  1.00  0.00           H  
HETATM   34  H   UNK     1       3.430  18.951  61.797  1.00  0.00           H  
HETATM   35  H   UNK     1       0.367  21.477  55.700  1.00  0.00           H  
HETATM   36  H   UNK     1      -0.039  21.924  53.890  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9    7   11   29   30                                       
CONECT   10   12    8   31                                            
CONECT   11    9   32   33   34                                       
CONECT   12   10   35   36                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-182 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      18.950  25.608  65.291  1.00  0.00           C  
HETATM    2  C   UNK     1      17.683  26.000  65.977  1.00  0.00           C  
HETATM    3  C   UNK     1      17.828  27.318  66.687  1.00  0.00           C  
HETATM    4  C   UNK     1      18.648  25.078  63.914  1.00  0.00           C  
HETATM    5  C   UNK     1      19.319  27.673  66.790  1.00  0.00           C  
HETATM    6  C   UNK     1      19.201  23.742  63.386  1.00  0.00           C  
HETATM    7  C   UNK     1      19.746  28.997  66.085  1.00  0.00           C  
HETATM    8  C   UNK     1      20.355  23.061  64.152  1.00  0.00           C  
HETATM    9  C   UNK     1      19.983  30.098  67.118  1.00  0.00           C  
HETATM   10  C   UNK     1      21.215  22.478  63.043  1.00  0.00           C  
HETATM   11  C   UNK     1      21.459  30.261  67.379  1.00  0.00           C  
HETATM   12  C   UNK     1      20.566  22.557  61.624  1.00  0.00           C  
HETATM   13  H   UNK     1      19.475  24.800  65.900  1.00  0.00           H  
HETATM   14  H   UNK     1      19.625  26.523  65.201  1.00  0.00           H  
HETATM   15  H   UNK     1      16.853  26.086  65.200  1.00  0.00           H  
HETATM   16  H   UNK     1      17.432  25.201  66.751  1.00  0.00           H  
HETATM   17  H   UNK     1      17.282  28.129  66.101  1.00  0.00           H  
HETATM   18  H   UNK     1      17.378  27.242  67.732  1.00  0.00           H  
HETATM   19  H   UNK     1      18.000  25.675  63.253  1.00  0.00           H  
HETATM   20  H   UNK     1      19.916  26.820  66.326  1.00  0.00           H  
HETATM   21  H   UNK     1      19.526  27.830  67.900  1.00  0.00           H  
HETATM   22  H   UNK     1      18.781  23.281  62.478  1.00  0.00           H  
HETATM   23  H   UNK     1      20.707  28.818  65.499  1.00  0.00           H  
HETATM   24  H   UNK     1      18.913  29.326  65.379  1.00  0.00           H  
HETATM   25  H   UNK     1      19.962  22.241  64.838  1.00  0.00           H  
HETATM   26  H   UNK     1      20.927  23.780  64.828  1.00  0.00           H  
HETATM   27  H   UNK     1      19.560  31.081  66.725  1.00  0.00           H  
HETATM   28  H   UNK     1      19.464  29.811  68.091  1.00  0.00           H  
HETATM   29  H   UNK     1      21.415  21.382  63.284  1.00  0.00           H  
HETATM   30  H   UNK     1      22.168  23.101  63.004  1.00  0.00           H  
HETATM   31  H   UNK     1      21.946  29.233  67.465  1.00  0.00           H  
HETATM   32  H   UNK     1      21.936  30.836  66.518  1.00  0.00           H  
HETATM   33  H   UNK     1      21.611  30.836  68.351  1.00  0.00           H  
HETATM   34  H   UNK     1      20.386  21.504  61.229  1.00  0.00           H  
HETATM   35  H   UNK     1      19.573  23.114  61.691  1.00  0.00           H  
HETATM   36  H   UNK     1      21.267  23.113  60.917  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19                                            
CONECT    5    7    3   20   21                                       
CONECT    6    4    8   22                                            
CONECT    7    5    9   23   24                                       
CONECT    8   10    6   25   26                                       
CONECT    9    7   11   27   28                                       
CONECT   10   12    8   29   30                                       
CONECT   11    9   31   32   33                                       
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    5                                                      
CONECT   21    5                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-183 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      33.561  29.501  69.440  1.00  0.00           C  
HETATM    2  C   UNK     1      34.881  28.736  69.211  1.00  0.00           C  
HETATM    3  C   UNK     1      36.171  29.266  69.862  1.00  0.00           C  
HETATM    4  C   UNK     1      33.609  30.449  70.621  1.00  0.00           C  
HETATM    5  C   UNK     1      36.757  28.401  70.983  1.00  0.00           C  
HETATM    6  C   UNK     1      33.679  31.920  70.140  1.00  0.00           C  
HETATM    7  C   UNK     1      36.274  26.932  71.119  1.00  0.00           C  
HETATM    8  C   UNK     1      33.820  32.157  68.614  1.00  0.00           C  
HETATM    9  C   UNK     1      37.369  25.908  70.981  1.00  0.00           C  
HETATM   10  C   UNK     1      34.798  33.255  68.161  1.00  0.00           C  
HETATM   11  C   UNK     1      38.660  26.597  70.808  1.00  0.00           C  
HETATM   12  C   UNK     1      35.165  34.235  69.266  1.00  0.00           C  
HETATM   13  H   UNK     1      33.326  30.104  68.502  1.00  0.00           H  
HETATM   14  H   UNK     1      32.758  28.723  69.666  1.00  0.00           H  
HETATM   15  H   UNK     1      34.724  27.675  69.596  1.00  0.00           H  
HETATM   16  H   UNK     1      35.073  28.849  68.093  1.00  0.00           H  
HETATM   17  H   UNK     1      36.960  29.362  69.046  1.00  0.00           H  
HETATM   18  H   UNK     1      35.886  30.255  70.352  1.00  0.00           H  
HETATM   19  H   UNK     1      32.671  30.307  71.254  1.00  0.00           H  
HETATM   20  H   UNK     1      34.540  30.220  71.237  1.00  0.00           H  
HETATM   21  H   UNK     1      37.886  28.371  70.829  1.00  0.00           H  
HETATM   22  H   UNK     1      36.393  28.903  71.940  1.00  0.00           H  
HETATM   23  H   UNK     1      34.577  32.405  70.648  1.00  0.00           H  
HETATM   24  H   UNK     1      32.669  32.370  70.417  1.00  0.00           H  
HETATM   25  H   UNK     1      35.496  26.735  70.309  1.00  0.00           H  
HETATM   26  H   UNK     1      35.853  26.822  72.173  1.00  0.00           H  
HETATM   27  H   UNK     1      32.789  32.429  68.212  1.00  0.00           H  
HETATM   28  H   UNK     1      34.257  31.187  68.204  1.00  0.00           H  
HETATM   29  H   UNK     1      37.163  25.250  70.074  1.00  0.00           H  
HETATM   30  H   UNK     1      37.405  25.259  71.918  1.00  0.00           H  
HETATM   31  H   UNK     1      35.753  32.756  67.790  1.00  0.00           H  
HETATM   32  H   UNK     1      34.275  33.852  67.343  1.00  0.00           H  
HETATM   33  H   UNK     1      39.491  25.825  70.696  1.00  0.00           H  
HETATM   34  H   UNK     1      38.620  27.250  69.874  1.00  0.00           H  
HETATM   35  H   UNK     1      38.868  27.250  71.719  1.00  0.00           H  
HETATM   36  H   UNK     1      34.213  34.653  69.735  1.00  0.00           H  
HETATM   37  H   UNK     1      35.778  33.698  70.062  1.00  0.00           H  
HETATM   38  H   UNK     1      35.777  35.090  68.826  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10    8   12   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-184 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      45.621  35.984  23.276  1.00  0.00           C  
HETATM    2  C   UNK     1      45.062  36.985  24.327  1.00  0.00           C  
HETATM    3  C   UNK     1      43.559  36.945  24.604  1.00  0.00           C  
HETATM    4  C   UNK     1      44.647  34.877  22.937  1.00  0.00           C  
HETATM    5  C   UNK     1      42.844  38.333  24.577  1.00  0.00           C  
HETATM    6  C   UNK     1      44.591  34.528  21.470  1.00  0.00           C  
HETATM    7  C   UNK     1      43.783  39.567  24.588  1.00  0.00           C  
HETATM    8  C   UNK     1      43.231  34.335  20.795  1.00  0.00           C  
HETATM    9  C   UNK     1      43.706  40.442  23.296  1.00  0.00           C  
HETATM   10  C   UNK     1      42.106  35.259  21.323  1.00  0.00           C  
HETATM   11  C   UNK     1      42.674  39.889  22.307  1.00  0.00           C  
HETATM   12  C   UNK     1      40.760  34.574  21.419  1.00  0.00           C  
HETATM   13  H   UNK     1      46.573  35.515  23.690  1.00  0.00           H  
HETATM   14  H   UNK     1      45.817  36.570  22.318  1.00  0.00           H  
HETATM   15  H   UNK     1      45.598  36.780  25.313  1.00  0.00           H  
HETATM   16  H   UNK     1      45.250  38.016  23.878  1.00  0.00           H  
HETATM   17  H   UNK     1      43.020  36.006  24.808  1.00  0.00           H  
HETATM   18  H   UNK     1      43.606  35.204  23.267  1.00  0.00           H  
HETATM   19  H   UNK     1      45.010  33.944  23.482  1.00  0.00           H  
HETATM   20  H   UNK     1      41.747  38.429  24.552  1.00  0.00           H  
HETATM   21  H   UNK     1      45.169  33.554  21.338  1.00  0.00           H  
HETATM   22  H   UNK     1      45.017  35.453  20.956  1.00  0.00           H  
HETATM   23  H   UNK     1      44.856  39.199  24.708  1.00  0.00           H  
HETATM   24  H   UNK     1      43.445  40.229  25.453  1.00  0.00           H  
HETATM   25  H   UNK     1      42.906  33.254  20.955  1.00  0.00           H  
HETATM   26  H   UNK     1      43.377  34.603  19.697  1.00  0.00           H  
HETATM   27  H   UNK     1      44.730  40.454  22.795  1.00  0.00           H  
HETATM   28  H   UNK     1      43.388  41.495  23.594  1.00  0.00           H  
HETATM   29  H   UNK     1      42.398  35.627  22.362  1.00  0.00           H  
HETATM   30  H   UNK     1      41.996  36.114  20.578  1.00  0.00           H  
HETATM   31  H   UNK     1      42.698  38.749  22.330  1.00  0.00           H  
HETATM   32  H   UNK     1      41.634  40.253  22.600  1.00  0.00           H  
HETATM   33  H   UNK     1      42.922  40.253  21.256  1.00  0.00           H  
HETATM   34  H   UNK     1      40.906  33.444  21.408  1.00  0.00           H  
HETATM   35  H   UNK     1      40.245  34.882  22.388  1.00  0.00           H  
HETATM   36  H   UNK     1      40.114  34.881  20.531  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17                                            
CONECT    4    6    1   18   19                                       
CONECT    5    7    3   20                                            
CONECT    6    8    4   21   22                                       
CONECT    7    9    5   23   24                                       
CONECT    8   10    6   25   26                                       
CONECT    9   11    7   27   28                                       
CONECT   10    8   12   29   30                                       
CONECT   11    9   31   32   33                                       
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    4                                                      
CONECT   19    4                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-185 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       5.657   9.618  36.521  1.00  0.00           C  
HETATM    2  C   UNK     1       4.828  10.859  36.158  1.00  0.00           C  
HETATM    3  C   UNK     1       5.191  12.020  37.081  1.00  0.00           C  
HETATM    4  C   UNK     1       6.680   9.854  37.626  1.00  0.00           C  
HETATM    5  C   UNK     1       3.865  12.691  37.484  1.00  0.00           C  
HETATM    6  C   UNK     1       8.119   9.684  37.120  1.00  0.00           C  
HETATM    7  C   UNK     1       3.841  14.203  37.375  1.00  0.00           C  
HETATM    8  C   UNK     1       8.210   9.109  35.697  1.00  0.00           C  
HETATM    9  C   UNK     1       5.260  14.731  37.230  1.00  0.00           C  
HETATM   10  C   UNK     1       9.323   9.834  34.971  1.00  0.00           C  
HETATM   11  C   UNK     1       5.545  15.994  38.087  1.00  0.00           C  
HETATM   12  C   UNK     1       9.839  11.157  35.528  1.00  0.00           C  
HETATM   13  H   UNK     1       4.943   8.798  36.863  1.00  0.00           H  
HETATM   14  H   UNK     1       6.244   9.330  35.587  1.00  0.00           H  
HETATM   15  H   UNK     1       5.043  11.154  35.078  1.00  0.00           H  
HETATM   16  H   UNK     1       3.721  10.617  36.280  1.00  0.00           H  
HETATM   17  H   UNK     1       5.733  11.633  38.006  1.00  0.00           H  
HETATM   18  H   UNK     1       5.884  12.760  36.559  1.00  0.00           H  
HETATM   19  H   UNK     1       6.552  10.915  38.026  1.00  0.00           H  
HETATM   20  H   UNK     1       6.499   9.083  38.446  1.00  0.00           H  
HETATM   21  H   UNK     1       3.043  12.277  36.812  1.00  0.00           H  
HETATM   22  H   UNK     1       3.717  12.453  38.589  1.00  0.00           H  
HETATM   23  H   UNK     1       8.669   8.980  37.828  1.00  0.00           H  
HETATM   24  H   UNK     1       8.587  10.723  37.090  1.00  0.00           H  
HETATM   25  H   UNK     1       3.368  14.642  38.315  1.00  0.00           H  
HETATM   26  H   UNK     1       3.231  14.505  36.461  1.00  0.00           H  
HETATM   27  H   UNK     1       7.222   9.270  35.151  1.00  0.00           H  
HETATM   28  H   UNK     1       8.424   7.990  35.735  1.00  0.00           H  
HETATM   29  H   UNK     1       5.984  13.910  37.546  1.00  0.00           H  
HETATM   30  H   UNK     1       5.393  15.032  36.138  1.00  0.00           H  
HETATM   31  H   UNK     1       9.756   9.410  34.051  1.00  0.00           H  
HETATM   32  H   UNK     1       4.559  16.467  38.408  1.00  0.00           H  
HETATM   33  H   UNK     1       6.143  15.699  39.012  1.00  0.00           H  
HETATM   34  H   UNK     1       6.143  16.744  37.471  1.00  0.00           H  
HETATM   35  H   UNK     1       9.402  11.575  36.448  1.00  0.00           H  
HETATM   36  H   UNK     1      10.649  11.695  35.009  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9    7   11   29   30                                       
CONECT   10   12    8   31                                            
CONECT   11    9   32   33   34                                       
CONECT   12   10   35   36                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-186 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      44.850  27.025  62.944  1.00  0.00           C  
HETATM    2  C   UNK     1      45.818  25.921  63.293  1.00  0.00           C  
HETATM    3  C   UNK     1      45.058  24.625  63.069  1.00  0.00           C  
HETATM    4  C   UNK     1      44.441  27.915  64.133  1.00  0.00           C  
HETATM    5  C   UNK     1      45.316  23.738  61.822  1.00  0.00           C  
HETATM    6  C   UNK     1      44.726  27.457  65.575  1.00  0.00           C  
HETATM    7  C   UNK     1      44.133  23.808  60.755  1.00  0.00           C  
HETATM    8  C   UNK     1      45.798  28.411  66.230  1.00  0.00           C  
HETATM    9  C   UNK     1      43.715  22.370  60.404  1.00  0.00           C  
HETATM   10  C   UNK     1      47.068  27.844  66.837  1.00  0.00           C  
HETATM   11  C   UNK     1      44.592  21.228  61.039  1.00  0.00           C  
HETATM   12  C   UNK     1      47.070  28.016  68.347  1.00  0.00           C  
HETATM   13  H   UNK     1      45.335  27.687  62.153  1.00  0.00           H  
HETATM   14  H   UNK     1      43.898  26.517  62.577  1.00  0.00           H  
HETATM   15  H   UNK     1      46.734  25.967  62.616  1.00  0.00           H  
HETATM   16  H   UNK     1      46.191  26.011  64.366  1.00  0.00           H  
HETATM   17  H   UNK     1      43.952  24.901  63.044  1.00  0.00           H  
HETATM   18  H   UNK     1      45.440  23.968  63.919  1.00  0.00           H  
HETATM   19  H   UNK     1      44.974  28.914  63.995  1.00  0.00           H  
HETATM   20  H   UNK     1      43.302  27.915  64.079  1.00  0.00           H  
HETATM   21  H   UNK     1      45.434  22.657  62.163  1.00  0.00           H  
HETATM   22  H   UNK     1      46.258  24.129  61.313  1.00  0.00           H  
HETATM   23  H   UNK     1      43.762  27.494  66.182  1.00  0.00           H  
HETATM   24  H   UNK     1      45.126  26.389  65.561  1.00  0.00           H  
HETATM   25  H   UNK     1      44.492  24.345  59.816  1.00  0.00           H  
HETATM   26  H   UNK     1      43.247  24.380  61.187  1.00  0.00           H  
HETATM   27  H   UNK     1      46.122  29.143  65.419  1.00  0.00           H  
HETATM   28  H   UNK     1      45.247  28.830  67.136  1.00  0.00           H  
HETATM   29  H   UNK     1      42.856  22.154  59.749  1.00  0.00           H  
HETATM   30  H   UNK     1      47.138  26.734  66.587  1.00  0.00           H  
HETATM   31  H   UNK     1      47.961  28.405  66.405  1.00  0.00           H  
HETATM   32  H   UNK     1      45.443  21.483  61.689  1.00  0.00           H  
HETATM   33  H   UNK     1      44.354  20.172  60.832  1.00  0.00           H  
HETATM   34  H   UNK     1      45.995  28.059  68.726  1.00  0.00           H  
HETATM   35  H   UNK     1      47.607  27.134  68.829  1.00  0.00           H  
HETATM   36  H   UNK     1      47.607  28.984  68.619  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9    7   11   29                                            
CONECT   10    8   12   30   31                                       
CONECT   11    9   32   33                                            
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-187 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      36.498  31.592  62.953  1.00  0.00           C  
HETATM    2  C   UNK     1      36.488  32.497  64.196  1.00  0.00           C  
HETATM    3  C   UNK     1      36.874  33.948  63.916  1.00  0.00           C  
HETATM    4  C   UNK     1      35.167  31.016  62.534  1.00  0.00           C  
HETATM    5  C   UNK     1      37.593  34.206  62.570  1.00  0.00           C  
HETATM    6  C   UNK     1      35.045  29.482  62.762  1.00  0.00           C  
HETATM    7  C   UNK     1      36.966  35.179  61.586  1.00  0.00           C  
HETATM    8  C   UNK     1      36.383  28.746  62.654  1.00  0.00           C  
HETATM    9  C   UNK     1      37.894  36.211  60.952  1.00  0.00           C  
HETATM   10  C   UNK     1      36.702  28.082  64.003  1.00  0.00           C  
HETATM   11  C   UNK     1      39.370  36.242  61.422  1.00  0.00           C  
HETATM   12  C   UNK     1      38.099  28.293  64.671  1.00  0.00           C  
HETATM   13  H   UNK     1      37.202  30.720  63.163  1.00  0.00           H  
HETATM   14  H   UNK     1      36.824  32.263  62.091  1.00  0.00           H  
HETATM   15  H   UNK     1      35.438  32.486  64.638  1.00  0.00           H  
HETATM   16  H   UNK     1      37.273  32.081  64.910  1.00  0.00           H  
HETATM   17  H   UNK     1      37.566  34.294  64.754  1.00  0.00           H  
HETATM   18  H   UNK     1      35.892  34.525  63.859  1.00  0.00           H  
HETATM   19  H   UNK     1      35.018  31.228  61.424  1.00  0.00           H  
HETATM   20  H   UNK     1      34.373  31.512  63.184  1.00  0.00           H  
HETATM   21  H   UNK     1      37.682  33.202  62.039  1.00  0.00           H  
HETATM   22  H   UNK     1      38.573  34.707  62.869  1.00  0.00           H  
HETATM   23  H   UNK     1      34.616  29.303  63.803  1.00  0.00           H  
HETATM   24  H   UNK     1      34.366  29.071  61.942  1.00  0.00           H  
HETATM   25  H   UNK     1      35.893  35.141  61.341  1.00  0.00           H  
HETATM   26  H   UNK     1      36.316  27.948  61.842  1.00  0.00           H  
HETATM   27  H   UNK     1      37.208  29.486  62.386  1.00  0.00           H  
HETATM   28  H   UNK     1      37.526  36.910  60.185  1.00  0.00           H  
HETATM   29  H   UNK     1      35.944  27.456  64.500  1.00  0.00           H  
HETATM   30  H   UNK     1      39.753  35.175  61.544  1.00  0.00           H  
HETATM   31  H   UNK     1      40.004  36.787  60.647  1.00  0.00           H  
HETATM   32  H   UNK     1      39.439  36.787  62.421  1.00  0.00           H  
HETATM   33  H   UNK     1      38.858  28.918  64.175  1.00  0.00           H  
HETATM   34  H   UNK     1      38.324  27.816  65.638  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25                                            
CONECT    8    6   10   26   27                                       
CONECT    9   11    7   28                                            
CONECT   10    8   12   29                                            
CONECT   11    9   30   31   32                                       
CONECT   12   10   33   34                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    8                                                      
CONECT   27    8                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   11                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-188 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      30.166  23.418  48.891  1.00  0.00           C  
HETATM    2  C   UNK     1      29.132  22.262  48.755  1.00  0.00           C  
HETATM    3  C   UNK     1      29.766  20.971  49.178  1.00  0.00           C  
HETATM    4  C   UNK     1      30.345  24.191  47.565  1.00  0.00           C  
HETATM    5  C   UNK     1      31.285  20.983  49.574  1.00  0.00           C  
HETATM    6  C   UNK     1      31.780  24.337  47.036  1.00  0.00           C  
HETATM    7  C   UNK     1      31.383  20.499  51.004  1.00  0.00           C  
HETATM    8  C   UNK     1      32.401  25.707  46.897  1.00  0.00           C  
HETATM    9  C   UNK     1      32.380  19.411  51.422  1.00  0.00           C  
HETATM   10  C   UNK     1      32.461  26.193  45.454  1.00  0.00           C  
HETATM   11  C   UNK     1      32.582  18.245  50.419  1.00  0.00           C  
HETATM   12  C   UNK     1      32.042  25.099  44.415  1.00  0.00           C  
HETATM   13  H   UNK     1      31.172  22.979  49.200  1.00  0.00           H  
HETATM   14  H   UNK     1      29.778  24.148  49.676  1.00  0.00           H  
HETATM   15  H   UNK     1      28.231  22.478  49.419  1.00  0.00           H  
HETATM   16  H   UNK     1      28.794  22.181  47.669  1.00  0.00           H  
HETATM   17  H   UNK     1      29.185  20.589  50.081  1.00  0.00           H  
HETATM   18  H   UNK     1      29.724  20.317  48.245  1.00  0.00           H  
HETATM   19  H   UNK     1      29.925  25.239  47.718  1.00  0.00           H  
HETATM   20  H   UNK     1      29.801  23.567  46.781  1.00  0.00           H  
HETATM   21  H   UNK     1      31.873  20.289  48.887  1.00  0.00           H  
HETATM   22  H   UNK     1      31.719  22.033  49.473  1.00  0.00           H  
HETATM   23  H   UNK     1      31.798  23.863  45.999  1.00  0.00           H  
HETATM   24  H   UNK     1      32.409  23.847  47.850  1.00  0.00           H  
HETATM   25  H   UNK     1      31.625  21.416  51.637  1.00  0.00           H  
HETATM   26  H   UNK     1      30.380  19.978  51.152  1.00  0.00           H  
HETATM   27  H   UNK     1      33.463  25.667  47.311  1.00  0.00           H  
HETATM   28  H   UNK     1      31.745  26.438  47.476  1.00  0.00           H  
HETATM   29  H   UNK     1      32.922  19.456  52.380  1.00  0.00           H  
HETATM   30  H   UNK     1      33.529  26.519  45.225  1.00  0.00           H  
HETATM   31  H   UNK     1      31.720  27.055  45.356  1.00  0.00           H  
HETATM   32  H   UNK     1      32.023  18.232  49.470  1.00  0.00           H  
HETATM   33  H   UNK     1      33.284  17.430  50.656  1.00  0.00           H  
HETATM   34  H   UNK     1      30.904  25.042  44.361  1.00  0.00           H  
HETATM   35  H   UNK     1      32.458  25.370  43.389  1.00  0.00           H  
HETATM   36  H   UNK     1      32.458  24.089  44.740  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9   11    7   29                                            
CONECT   10   12    8   30   31                                       
CONECT   11    9   32   33                                            
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-189 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      15.725   4.596  50.016  1.00  0.00           C  
HETATM    2  C   UNK     1      16.575   4.845  48.797  1.00  0.00           C  
HETATM    3  C   UNK     1      16.085   6.102  48.022  1.00  0.00           C  
HETATM    4  C   UNK     1      14.701   5.694  50.422  1.00  0.00           C  
HETATM    5  C   UNK     1      17.133   7.189  47.757  1.00  0.00           C  
HETATM    6  C   UNK     1      13.236   5.251  50.539  1.00  0.00           C  
HETATM    7  C   UNK     1      18.523   6.621  47.414  1.00  0.00           C  
HETATM    8  C   UNK     1      12.327   6.268  49.839  1.00  0.00           C  
HETATM    9  C   UNK     1      19.062   7.099  45.993  1.00  0.00           C  
HETATM   10  C   UNK     1      11.589   7.237  50.797  1.00  0.00           C  
HETATM   11  C   UNK     1      17.859   7.712  45.244  1.00  0.00           C  
HETATM   12  C   UNK     1      11.295   6.557  52.194  1.00  0.00           C  
HETATM   13  H   UNK     1      15.139   3.635  49.832  1.00  0.00           H  
HETATM   14  H   UNK     1      16.466   4.560  50.881  1.00  0.00           H  
HETATM   15  H   UNK     1      16.515   3.937  48.110  1.00  0.00           H  
HETATM   16  H   UNK     1      17.649   5.021  49.133  1.00  0.00           H  
HETATM   17  H   UNK     1      15.240   6.574  48.625  1.00  0.00           H  
HETATM   18  H   UNK     1      15.774   5.723  46.993  1.00  0.00           H  
HETATM   19  H   UNK     1      15.020   6.109  51.435  1.00  0.00           H  
HETATM   20  H   UNK     1      14.721   6.455  49.573  1.00  0.00           H  
HETATM   21  H   UNK     1      17.227   7.837  48.690  1.00  0.00           H  
HETATM   22  H   UNK     1      16.779   7.788  46.854  1.00  0.00           H  
HETATM   23  H   UNK     1      12.949   5.181  51.640  1.00  0.00           H  
HETATM   24  H   UNK     1      13.111   4.231  50.044  1.00  0.00           H  
HETATM   25  H   UNK     1      18.459   5.483  47.413  1.00  0.00           H  
HETATM   26  H   UNK     1      19.251   7.009  48.200  1.00  0.00           H  
HETATM   27  H   UNK     1      12.967   6.889  49.129  1.00  0.00           H  
HETATM   28  H   UNK     1      11.520   5.667  49.302  1.00  0.00           H  
HETATM   29  H   UNK     1      19.476   6.210  45.411  1.00  0.00           H  
HETATM   30  H   UNK     1      19.904   7.859  46.109  1.00  0.00           H  
HETATM   31  H   UNK     1      12.238   8.159  50.963  1.00  0.00           H  
HETATM   32  H   UNK     1      10.594   7.523  50.321  1.00  0.00           H  
HETATM   33  H   UNK     1      17.200   6.877  44.834  1.00  0.00           H  
HETATM   34  H   UNK     1      17.252   8.357  45.963  1.00  0.00           H  
HETATM   35  H   UNK     1      18.236   8.356  44.383  1.00  0.00           H  
HETATM   36  H   UNK     1      10.168   6.481  52.351  1.00  0.00           H  
HETATM   37  H   UNK     1      11.753   5.513  52.212  1.00  0.00           H  
HETATM   38  H   UNK     1      11.752   7.187  53.027  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10    8   12   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-190 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      37.832  31.524  58.479  1.00  0.00           C  
HETATM    2  C   UNK     1      36.344  31.346  58.918  1.00  0.00           C  
HETATM    3  C   UNK     1      35.193  32.000  58.159  1.00  0.00           C  
HETATM    4  C   UNK     1      38.046  32.347  57.197  1.00  0.00           C  
HETATM    5  C   UNK     1      34.180  32.744  59.083  1.00  0.00           C  
HETATM    6  C   UNK     1      39.144  33.444  57.489  1.00  0.00           C  
HETATM    7  C   UNK     1      32.715  32.392  58.944  1.00  0.00           C  
HETATM    8  C   UNK     1      39.675  33.468  58.945  1.00  0.00           C  
HETATM    9  C   UNK     1      31.815  33.392  58.195  1.00  0.00           C  
HETATM   10  C   UNK     1      41.218  33.378  59.096  1.00  0.00           C  
HETATM   11  C   UNK     1      32.445  34.714  57.627  1.00  0.00           C  
HETATM   12  C   UNK     1      41.927  33.490  57.720  1.00  0.00           C  
HETATM   13  H   UNK     1      38.669  31.090  59.048  1.00  0.00           H  
HETATM   14  H   UNK     1      36.118  30.730  59.802  1.00  0.00           H  
HETATM   15  H   UNK     1      35.629  32.753  57.422  1.00  0.00           H  
HETATM   16  H   UNK     1      34.619  31.165  57.637  1.00  0.00           H  
HETATM   17  H   UNK     1      37.069  32.851  56.895  1.00  0.00           H  
HETATM   18  H   UNK     1      38.385  31.668  56.346  1.00  0.00           H  
HETATM   19  H   UNK     1      34.482  32.530  60.161  1.00  0.00           H  
HETATM   20  H   UNK     1      34.246  33.837  58.764  1.00  0.00           H  
HETATM   21  H   UNK     1      40.027  33.254  56.793  1.00  0.00           H  
HETATM   22  H   UNK     1      38.640  34.452  57.317  1.00  0.00           H  
HETATM   23  H   UNK     1      32.309  31.457  59.362  1.00  0.00           H  
HETATM   24  H   UNK     1      39.331  34.442  59.428  1.00  0.00           H  
HETATM   25  H   UNK     1      39.257  32.533  59.445  1.00  0.00           H  
HETATM   26  H   UNK     1      30.742  33.183  58.060  1.00  0.00           H  
HETATM   27  H   UNK     1      41.487  32.378  59.572  1.00  0.00           H  
HETATM   28  H   UNK     1      41.566  34.244  59.751  1.00  0.00           H  
HETATM   29  H   UNK     1      31.614  35.431  57.319  1.00  0.00           H  
HETATM   30  H   UNK     1      33.090  35.203  58.430  1.00  0.00           H  
HETATM   31  H   UNK     1      33.090  34.468  56.719  1.00  0.00           H  
HETATM   32  H   UNK     1      42.136  32.445  57.314  1.00  0.00           H  
HETATM   33  H   UNK     1      41.256  34.053  56.992  1.00  0.00           H  
HETATM   34  H   UNK     1      42.910  34.053  57.845  1.00  0.00           H  
CONECT    1    4    2   13                                            
CONECT    2    3    1   14                                            
CONECT    3    2    5   15   16                                       
CONECT    4    6    1   17   18                                       
CONECT    5    3    7   19   20                                       
CONECT    6    4    8   21   22                                       
CONECT    7    9    5   23                                            
CONECT    8    6   10   24   25                                       
CONECT    9   11    7   26                                            
CONECT   10   12    8   27   28                                       
CONECT   11    9   29   30   31                                       
CONECT   12   10   32   33   34                                       
CONECT   13    1                                                      
CONECT   14    2                                                      
CONECT   15    3                                                      
CONECT   16    3                                                      
CONECT   17    4                                                      
CONECT   18    4                                                      
CONECT   19    5                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    8                                                      
CONECT   25    8                                                      
CONECT   26    9                                                      
CONECT   27   10                                                      
CONECT   28   10                                                      
CONECT   29   11                                                      
CONECT   30   11                                                      
CONECT   31   11                                                      
CONECT   32   12                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-191 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      26.402  41.982  62.025  1.00  0.00           C  
HETATM    2  C   UNK     1      25.510  43.116  61.544  1.00  0.00           C  
HETATM    3  C   UNK     1      24.443  43.679  62.488  1.00  0.00           C  
HETATM    4  C   UNK     1      26.342  41.650  63.549  1.00  0.00           C  
HETATM    5  C   UNK     1      24.413  45.202  62.521  1.00  0.00           C  
HETATM    6  C   UNK     1      27.707  41.681  64.260  1.00  0.00           C  
HETATM    7  C   UNK     1      24.972  45.906  61.323  1.00  0.00           C  
HETATM    8  C   UNK     1      28.829  42.179  63.363  1.00  0.00           C  
HETATM    9  C   UNK     1      24.018  46.675  60.443  1.00  0.00           C  
HETATM   10  C   UNK     1      29.893  41.183  62.882  1.00  0.00           C  
HETATM   11  C   UNK     1      22.531  46.749  60.878  1.00  0.00           C  
HETATM   12  C   UNK     1      29.736  39.867  63.601  1.00  0.00           C  
HETATM   13  H   UNK     1      27.056  41.425  61.334  1.00  0.00           H  
HETATM   14  H   UNK     1      25.630  43.527  60.530  1.00  0.00           H  
HETATM   15  H   UNK     1      23.422  43.304  62.145  1.00  0.00           H  
HETATM   16  H   UNK     1      24.699  43.323  63.540  1.00  0.00           H  
HETATM   17  H   UNK     1      25.660  42.412  64.054  1.00  0.00           H  
HETATM   18  H   UNK     1      25.955  40.581  63.635  1.00  0.00           H  
HETATM   19  H   UNK     1      25.008  45.540  63.432  1.00  0.00           H  
HETATM   20  H   UNK     1      23.308  45.481  62.547  1.00  0.00           H  
HETATM   21  H   UNK     1      27.960  40.625  64.608  1.00  0.00           H  
HETATM   22  H   UNK     1      27.621  42.406  65.136  1.00  0.00           H  
HETATM   23  H   UNK     1      26.049  45.865  61.091  1.00  0.00           H  
HETATM   24  H   UNK     1      29.375  43.000  63.934  1.00  0.00           H  
HETATM   25  H   UNK     1      28.296  42.493  62.406  1.00  0.00           H  
HETATM   26  H   UNK     1      24.365  47.167  59.521  1.00  0.00           H  
HETATM   27  H   UNK     1      29.773  41.015  61.760  1.00  0.00           H  
HETATM   28  H   UNK     1      30.928  41.607  63.103  1.00  0.00           H  
HETATM   29  H   UNK     1      22.117  45.694  61.000  1.00  0.00           H  
HETATM   30  H   UNK     1      22.453  47.304  61.871  1.00  0.00           H  
HETATM   31  H   UNK     1      21.930  47.303  60.084  1.00  0.00           H  
HETATM   32  H   UNK     1      28.628  39.633  63.729  1.00  0.00           H  
HETATM   33  H   UNK     1      30.232  39.040  62.992  1.00  0.00           H  
HETATM   34  H   UNK     1      30.231  39.933  64.626  1.00  0.00           H  
CONECT    1    2    4   13                                            
CONECT    2    1    3   14                                            
CONECT    3    2    5   15   16                                       
CONECT    4    1    6   17   18                                       
CONECT    5    7    3   19   20                                       
CONECT    6    8    4   21   22                                       
CONECT    7    9    5   23                                            
CONECT    8   10    6   24   25                                       
CONECT    9   11    7   26                                            
CONECT   10    8   12   27   28                                       
CONECT   11    9   29   30   31                                       
CONECT   12   10   32   33   34                                       
CONECT   13    1                                                      
CONECT   14    2                                                      
CONECT   15    3                                                      
CONECT   16    3                                                      
CONECT   17    4                                                      
CONECT   18    4                                                      
CONECT   19    5                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    8                                                      
CONECT   25    8                                                      
CONECT   26    9                                                      
CONECT   27   10                                                      
CONECT   28   10                                                      
CONECT   29   11                                                      
CONECT   30   11                                                      
CONECT   31   11                                                      
CONECT   32   12                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-192 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       2.764  30.089  51.094  1.00  0.00           C  
HETATM    2  C   UNK     1       3.283  29.427  52.399  1.00  0.00           C  
HETATM    3  C   UNK     1       2.639  28.049  52.630  1.00  0.00           C  
HETATM    4  C   UNK     1       2.251  31.530  51.263  1.00  0.00           C  
HETATM    5  C   UNK     1       1.891  27.783  53.953  1.00  0.00           C  
HETATM    6  C   UNK     1       2.812  32.447  50.228  1.00  0.00           C  
HETATM    7  C   UNK     1       2.338  26.528  54.732  1.00  0.00           C  
HETATM    8  C   UNK     1       3.669  31.869  49.106  1.00  0.00           C  
HETATM    9  C   UNK     1       3.148  25.455  54.020  1.00  0.00           C  
HETATM   10  C   UNK     1       3.309  32.588  47.812  1.00  0.00           C  
HETATM   11  C   UNK     1       4.564  25.201  54.638  1.00  0.00           C  
HETATM   12  C   UNK     1       2.238  33.654  47.978  1.00  0.00           C  
HETATM   13  H   UNK     1       1.909  29.453  50.689  1.00  0.00           H  
HETATM   14  H   UNK     1       3.656  30.146  50.386  1.00  0.00           H  
HETATM   15  H   UNK     1       4.413  29.299  52.325  1.00  0.00           H  
HETATM   16  H   UNK     1       3.005  30.101  53.276  1.00  0.00           H  
HETATM   17  H   UNK     1       1.892  27.884  51.785  1.00  0.00           H  
HETATM   18  H   UNK     1       3.528  27.337  52.673  1.00  0.00           H  
HETATM   19  H   UNK     1       2.553  31.910  52.294  1.00  0.00           H  
HETATM   20  H   UNK     1       1.117  31.517  51.145  1.00  0.00           H  
HETATM   21  H   UNK     1       2.042  28.688  54.629  1.00  0.00           H  
HETATM   22  H   UNK     1       0.804  27.599  53.664  1.00  0.00           H  
HETATM   23  H   UNK     1       3.453  33.214  50.775  1.00  0.00           H  
HETATM   24  H   UNK     1       1.889  32.842  49.688  1.00  0.00           H  
HETATM   25  H   UNK     1       2.967  26.890  55.612  1.00  0.00           H  
HETATM   26  H   UNK     1       1.357  26.003  54.982  1.00  0.00           H  
HETATM   27  H   UNK     1       3.462  30.753  48.998  1.00  0.00           H  
HETATM   28  H   UNK     1       4.775  32.013  49.342  1.00  0.00           H  
HETATM   29  H   UNK     1       3.285  25.773  52.933  1.00  0.00           H  
HETATM   30  H   UNK     1       2.565  24.481  54.126  1.00  0.00           H  
HETATM   31  H   UNK     1       2.932  31.814  47.064  1.00  0.00           H  
HETATM   32  H   UNK     1       4.252  33.119  47.455  1.00  0.00           H  
HETATM   33  H   UNK     1       4.748  24.078  54.718  1.00  0.00           H  
HETATM   34  H   UNK     1       5.360  25.669  53.970  1.00  0.00           H  
HETATM   35  H   UNK     1       4.615  25.669  55.676  1.00  0.00           H  
HETATM   36  H   UNK     1       1.226  33.154  48.135  1.00  0.00           H  
HETATM   37  H   UNK     1       2.486  34.303  48.882  1.00  0.00           H  
HETATM   38  H   UNK     1       2.201  34.303  47.042  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10   12    8   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-193 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      44.880  27.330  39.185  1.00  0.00           C  
HETATM    2  C   UNK     1      44.058  28.154  38.151  1.00  0.00           C  
HETATM    3  C   UNK     1      44.578  29.505  37.760  1.00  0.00           C  
HETATM    4  C   UNK     1      44.971  25.802  38.922  1.00  0.00           C  
HETATM    5  C   UNK     1      44.809  29.671  36.225  1.00  0.00           C  
HETATM    6  C   UNK     1      44.576  24.928  40.095  1.00  0.00           C  
HETATM    7  C   UNK     1      43.970  30.914  35.747  1.00  0.00           C  
HETATM    8  C   UNK     1      43.776  25.682  41.221  1.00  0.00           C  
HETATM    9  C   UNK     1      43.346  30.640  34.343  1.00  0.00           C  
HETATM   10  C   UNK     1      44.517  25.659  42.572  1.00  0.00           C  
HETATM   11  C   UNK     1      43.814  29.292  33.802  1.00  0.00           C  
HETATM   12  C   UNK     1      46.055  25.647  42.421  1.00  0.00           C  
HETATM   13  H   UNK     1      45.941  27.746  39.197  1.00  0.00           H  
HETATM   14  H   UNK     1      44.325  27.439  40.175  1.00  0.00           H  
HETATM   15  H   UNK     1      43.015  28.305  38.589  1.00  0.00           H  
HETATM   16  H   UNK     1      44.105  27.540  37.192  1.00  0.00           H  
HETATM   17  H   UNK     1      45.571  29.676  38.294  1.00  0.00           H  
HETATM   18  H   UNK     1      43.784  30.266  38.061  1.00  0.00           H  
HETATM   19  H   UNK     1      44.284  25.551  38.047  1.00  0.00           H  
HETATM   20  H   UNK     1      46.069  25.578  38.712  1.00  0.00           H  
HETATM   21  H   UNK     1      44.463  28.734  35.676  1.00  0.00           H  
HETATM   22  H   UNK     1      45.917  29.827  36.002  1.00  0.00           H  
HETATM   23  H   UNK     1      43.926  24.076  39.705  1.00  0.00           H  
HETATM   24  H   UNK     1      45.545  24.561  40.571  1.00  0.00           H  
HETATM   25  H   UNK     1      44.652  31.826  35.684  1.00  0.00           H  
HETATM   26  H   UNK     1      43.131  31.103  36.495  1.00  0.00           H  
HETATM   27  H   UNK     1      43.627  26.767  40.902  1.00  0.00           H  
HETATM   28  H   UNK     1      42.777  25.151  41.359  1.00  0.00           H  
HETATM   29  H   UNK     1      43.665  31.465  33.624  1.00  0.00           H  
HETATM   30  H   UNK     1      42.210  30.622  34.443  1.00  0.00           H  
HETATM   31  H   UNK     1      44.218  26.585  43.166  1.00  0.00           H  
HETATM   32  H   UNK     1      44.221  24.696  43.105  1.00  0.00           H  
HETATM   33  H   UNK     1      42.908  28.650  33.543  1.00  0.00           H  
HETATM   34  H   UNK     1      44.442  29.457  32.865  1.00  0.00           H  
HETATM   35  H   UNK     1      44.442  28.763  34.592  1.00  0.00           H  
HETATM   36  H   UNK     1      46.426  24.569  42.384  1.00  0.00           H  
HETATM   37  H   UNK     1      46.346  26.181  41.457  1.00  0.00           H  
HETATM   38  H   UNK     1      46.529  26.181  43.310  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10    8   12   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-194 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       7.664  10.431  57.247  1.00  0.00           C  
HETATM    2  C   UNK     1       7.881   8.938  57.459  1.00  0.00           C  
HETATM    3  C   UNK     1       7.929   8.503  58.936  1.00  0.00           C  
HETATM    4  C   UNK     1       8.567  11.291  56.315  1.00  0.00           C  
HETATM    5  C   UNK     1       7.537   9.595  59.894  1.00  0.00           C  
HETATM    6  C   UNK     1       9.560  10.462  55.472  1.00  0.00           C  
HETATM    7  C   UNK     1       6.794   9.209  61.245  1.00  0.00           C  
HETATM    8  C   UNK     1      11.049  10.751  55.862  1.00  0.00           C  
HETATM    9  C   UNK     1       6.031   7.851  61.239  1.00  0.00           C  
HETATM   10  C   UNK     1      11.753  11.372  54.689  1.00  0.00           C  
HETATM   11  C   UNK     1       6.114   6.823  62.333  1.00  0.00           C  
HETATM   12  C   UNK     1      11.036  11.369  53.334  1.00  0.00           C  
HETATM   13  H   UNK     1       7.731  10.909  58.279  1.00  0.00           H  
HETATM   14  H   UNK     1       6.675  10.441  56.680  1.00  0.00           H  
HETATM   15  H   UNK     1       7.028   8.378  56.951  1.00  0.00           H  
HETATM   16  H   UNK     1       8.902   8.692  57.016  1.00  0.00           H  
HETATM   17  H   UNK     1       7.216   7.625  59.078  1.00  0.00           H  
HETATM   18  H   UNK     1       9.009   8.222  59.169  1.00  0.00           H  
HETATM   19  H   UNK     1       9.162  12.017  56.962  1.00  0.00           H  
HETATM   20  H   UNK     1       7.875  11.825  55.584  1.00  0.00           H  
HETATM   21  H   UNK     1       8.494  10.142  60.184  1.00  0.00           H  
HETATM   22  H   UNK     1       6.759  10.196  59.317  1.00  0.00           H  
HETATM   23  H   UNK     1       9.412  10.720  54.372  1.00  0.00           H  
HETATM   24  H   UNK     1       9.354   9.359  55.671  1.00  0.00           H  
HETATM   25  H   UNK     1       7.576   9.167  62.074  1.00  0.00           H  
HETATM   26  H   UNK     1       5.997  10.010  61.398  1.00  0.00           H  
HETATM   27  H   UNK     1      11.566   9.776  56.145  1.00  0.00           H  
HETATM   28  H   UNK     1      11.081  11.465  56.751  1.00  0.00           H  
HETATM   29  H   UNK     1       5.386   7.628  60.374  1.00  0.00           H  
HETATM   30  H   UNK     1      12.755  11.816  54.799  1.00  0.00           H  
HETATM   31  H   UNK     1       6.747   7.007  63.215  1.00  0.00           H  
HETATM   32  H   UNK     1       5.541   5.885  62.253  1.00  0.00           H  
HETATM   33  H   UNK     1      10.034  10.921  53.243  1.00  0.00           H  
HETATM   34  H   UNK     1      11.522  11.815  52.453  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9    7   11   29                                            
CONECT   10   12    8   30                                            
CONECT   11    9   31   32                                            
CONECT   12   10   33   34                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-195 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       4.335  46.235  61.390  1.00  0.00           C  
HETATM    2  C   UNK     1       3.019  46.997  61.071  1.00  0.00           C  
HETATM    3  C   UNK     1       2.991  47.679  59.700  1.00  0.00           C  
HETATM    4  C   UNK     1       5.213  46.123  60.166  1.00  0.00           C  
HETATM    5  C   UNK     1       2.756  49.207  59.877  1.00  0.00           C  
HETATM    6  C   UNK     1       5.752  44.787  59.609  1.00  0.00           C  
HETATM    7  C   UNK     1       2.415  49.594  61.303  1.00  0.00           C  
HETATM    8  C   UNK     1       4.974  43.539  60.150  1.00  0.00           C  
HETATM    9  C   UNK     1       3.416  50.506  62.008  1.00  0.00           C  
HETATM   10  C   UNK     1       4.074  42.760  59.134  1.00  0.00           C  
HETATM   11  C   UNK     1       4.624  50.957  61.180  1.00  0.00           C  
HETATM   12  C   UNK     1       4.041  43.222  57.660  1.00  0.00           C  
HETATM   13  H   UNK     1       4.077  45.187  61.759  1.00  0.00           H  
HETATM   14  H   UNK     1       4.903  46.815  62.189  1.00  0.00           H  
HETATM   15  H   UNK     1       2.870  47.798  61.869  1.00  0.00           H  
HETATM   16  H   UNK     1       2.189  46.216  61.059  1.00  0.00           H  
HETATM   17  H   UNK     1       2.147  47.236  59.075  1.00  0.00           H  
HETATM   18  H   UNK     1       3.988  47.510  59.174  1.00  0.00           H  
HETATM   19  H   UNK     1       6.132  46.760  60.387  1.00  0.00           H  
HETATM   20  H   UNK     1       4.479  46.421  59.346  1.00  0.00           H  
HETATM   21  H   UNK     1       3.704  49.759  59.568  1.00  0.00           H  
HETATM   22  H   UNK     1       1.866  49.493  59.224  1.00  0.00           H  
HETATM   23  H   UNK     1       6.849  44.687  59.903  1.00  0.00           H  
HETATM   24  H   UNK     1       5.616  44.810  58.477  1.00  0.00           H  
HETATM   25  H   UNK     1       1.499  49.237  61.800  1.00  0.00           H  
HETATM   26  H   UNK     1       4.302  43.896  60.999  1.00  0.00           H  
HETATM   27  H   UNK     1       5.784  42.797  60.452  1.00  0.00           H  
HETATM   28  H   UNK     1       3.278  50.823  63.053  1.00  0.00           H  
HETATM   29  H   UNK     1       3.474  41.897  59.464  1.00  0.00           H  
HETATM   30  H   UNK     1       5.185  50.042  60.796  1.00  0.00           H  
HETATM   31  H   UNK     1       4.267  51.582  60.296  1.00  0.00           H  
HETATM   32  H   UNK     1       5.319  51.582  61.832  1.00  0.00           H  
HETATM   33  H   UNK     1       4.644  44.086  57.340  1.00  0.00           H  
HETATM   34  H   UNK     1       3.414  42.687  56.929  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25                                            
CONECT    8   10    6   26   27                                       
CONECT    9   11    7   28                                            
CONECT   10   12    8   29                                            
CONECT   11    9   30   31   32                                       
CONECT   12   10   33   34                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    8                                                      
CONECT   27    8                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   11                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-196 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      44.683  38.066  52.857  1.00  0.00           C  
HETATM    2  C   UNK     1      45.134  39.369  53.623  1.00  0.00           C  
HETATM    3  C   UNK     1      46.637  39.622  53.234  1.00  0.00           C  
HETATM    4  C   UNK     1      43.558  38.242  51.860  1.00  0.00           C  
HETATM    5  C   UNK     1      47.477  40.088  54.484  1.00  0.00           C  
HETATM    6  C   UNK     1      44.093  37.991  50.438  1.00  0.00           C  
HETATM    7  C   UNK     1      46.632  40.499  55.717  1.00  0.00           C  
HETATM    8  C   UNK     1      45.468  37.251  50.445  1.00  0.00           C  
HETATM    9  C   UNK     1      47.033  41.983  56.101  1.00  0.00           C  
HETATM   10  C   UNK     1      45.445  35.774  50.068  1.00  0.00           C  
HETATM   11  C   UNK     1      47.986  42.785  55.102  1.00  0.00           C  
HETATM   12  C   UNK     1      45.849  34.945  51.204  1.00  0.00           C  
HETATM   13  H   UNK     1      44.344  37.303  53.634  1.00  0.00           H  
HETATM   14  H   UNK     1      45.588  37.737  52.247  1.00  0.00           H  
HETATM   15  H   UNK     1      44.491  40.254  53.304  1.00  0.00           H  
HETATM   16  H   UNK     1      45.016  39.244  54.750  1.00  0.00           H  
HETATM   17  H   UNK     1      47.084  38.656  52.825  1.00  0.00           H  
HETATM   18  H   UNK     1      46.673  40.446  52.447  1.00  0.00           H  
HETATM   19  H   UNK     1      43.150  39.305  51.931  1.00  0.00           H  
HETATM   20  H   UNK     1      42.724  37.501  52.090  1.00  0.00           H  
HETATM   21  H   UNK     1      48.161  39.229  54.792  1.00  0.00           H  
HETATM   22  H   UNK     1      48.046  41.021  54.159  1.00  0.00           H  
HETATM   23  H   UNK     1      44.219  38.994  49.911  1.00  0.00           H  
HETATM   24  H   UNK     1      43.343  37.326  49.895  1.00  0.00           H  
HETATM   25  H   UNK     1      45.522  40.450  55.460  1.00  0.00           H  
HETATM   26  H   UNK     1      46.829  39.792  56.589  1.00  0.00           H  
HETATM   27  H   UNK     1      45.901  37.333  51.496  1.00  0.00           H  
HETATM   28  H   UNK     1      46.090  37.760  49.637  1.00  0.00           H  
HETATM   29  H   UNK     1      46.666  42.447  57.030  1.00  0.00           H  
HETATM   30  H   UNK     1      44.390  35.486  49.749  1.00  0.00           H  
HETATM   31  H   UNK     1      46.177  35.603  49.210  1.00  0.00           H  
HETATM   32  H   UNK     1      48.343  42.304  54.178  1.00  0.00           H  
HETATM   33  H   UNK     1      48.285  43.818  55.338  1.00  0.00           H  
HETATM   34  H   UNK     1      44.921  34.555  51.738  1.00  0.00           H  
HETATM   35  H   UNK     1      46.470  34.066  50.830  1.00  0.00           H  
HETATM   36  H   UNK     1      46.470  35.569  51.928  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9   11    7   29                                            
CONECT   10    8   12   30   31                                       
CONECT   11    9   32   33                                            
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-197 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       5.444  27.241  37.570  1.00  0.00           C  
HETATM    2  C   UNK     1       6.682  27.601  36.715  1.00  0.00           C  
HETATM    3  C   UNK     1       8.130  27.684  37.359  1.00  0.00           C  
HETATM    4  C   UNK     1       5.712  27.173  39.097  1.00  0.00           C  
HETATM    5  C   UNK     1       9.253  27.013  36.574  1.00  0.00           C  
HETATM    6  C   UNK     1       4.941  26.051  39.802  1.00  0.00           C  
HETATM    7  C   UNK     1       9.026  26.564  35.131  1.00  0.00           C  
HETATM    8  C   UNK     1       4.078  25.192  38.874  1.00  0.00           C  
HETATM    9  C   UNK     1       9.253  25.064  34.821  1.00  0.00           C  
HETATM   10  C   UNK     1       2.588  25.274  39.244  1.00  0.00           C  
HETATM   11  C   UNK     1       9.487  24.232  36.060  1.00  0.00           C  
HETATM   12  C   UNK     1       2.232  26.268  40.386  1.00  0.00           C  
HETATM   13  H   UNK     1       4.642  28.029  37.384  1.00  0.00           H  
HETATM   14  H   UNK     1       5.123  26.194  37.251  1.00  0.00           H  
HETATM   15  H   UNK     1       6.473  28.624  36.259  1.00  0.00           H  
HETATM   16  H   UNK     1       6.772  26.704  36.018  1.00  0.00           H  
HETATM   17  H   UNK     1       8.314  28.195  38.318  1.00  0.00           H  
HETATM   18  H   UNK     1       6.828  27.003  39.261  1.00  0.00           H  
HETATM   19  H   UNK     1       5.357  28.159  39.545  1.00  0.00           H  
HETATM   20  H   UNK     1      10.234  26.852  37.049  1.00  0.00           H  
HETATM   21  H   UNK     1       4.259  26.524  40.584  1.00  0.00           H  
HETATM   22  H   UNK     1       5.722  25.355  40.254  1.00  0.00           H  
HETATM   23  H   UNK     1       9.733  27.163  34.467  1.00  0.00           H  
HETATM   24  H   UNK     1       7.918  26.744  34.934  1.00  0.00           H  
HETATM   25  H   UNK     1       4.419  24.107  38.952  1.00  0.00           H  
HETATM   26  H   UNK     1       4.202  25.584  37.810  1.00  0.00           H  
HETATM   27  H   UNK     1       8.332  24.662  34.282  1.00  0.00           H  
HETATM   28  H   UNK     1      10.191  24.988  34.178  1.00  0.00           H  
HETATM   29  H   UNK     1       1.823  24.668  38.733  1.00  0.00           H  
HETATM   30  H   UNK     1       8.485  23.929  36.510  1.00  0.00           H  
HETATM   31  H   UNK     1      10.077  23.296  35.783  1.00  0.00           H  
HETATM   32  H   UNK     1      10.077  24.842  36.821  1.00  0.00           H  
HETATM   33  H   UNK     1       3.026  26.855  40.873  1.00  0.00           H  
HETATM   34  H   UNK     1       1.185  26.383  40.709  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17                                            
CONECT    4    1    6   18   19                                       
CONECT    5    7    3   20                                            
CONECT    6    8    4   21   22                                       
CONECT    7    9    5   23   24                                       
CONECT    8   10    6   25   26                                       
CONECT    9    7   11   27   28                                       
CONECT   10    8   12   29                                            
CONECT   11    9   30   31   32                                       
CONECT   12   10   33   34                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    4                                                      
CONECT   19    4                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   11                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-198 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      28.095  10.277  42.035  1.00  0.00           C  
HETATM    2  C   UNK     1      26.770  10.011  41.410  1.00  0.00           C  
HETATM    3  C   UNK     1      26.289   8.567  41.675  1.00  0.00           C  
HETATM    4  C   UNK     1      28.855   9.200  42.673  1.00  0.00           C  
HETATM    5  C   UNK     1      24.880   8.520  42.212  1.00  0.00           C  
HETATM    6  C   UNK     1      29.108   9.304  44.160  1.00  0.00           C  
HETATM    7  C   UNK     1      23.983   9.713  41.855  1.00  0.00           C  
HETATM    8  C   UNK     1      28.813  10.692  44.698  1.00  0.00           C  
HETATM    9  C   UNK     1      23.327  10.468  43.110  1.00  0.00           C  
HETATM   10  C   UNK     1      29.941  11.342  45.607  1.00  0.00           C  
HETATM   11  C   UNK     1      23.876   9.975  44.428  1.00  0.00           C  
HETATM   12  C   UNK     1      31.260  10.599  45.651  1.00  0.00           C  
HETATM   13  H   UNK     1      28.762  10.702  41.213  1.00  0.00           H  
HETATM   14  H   UNK     1      27.828  10.951  42.914  1.00  0.00           H  
HETATM   15  H   UNK     1      26.853  10.172  40.285  1.00  0.00           H  
HETATM   16  H   UNK     1      26.011  10.727  41.871  1.00  0.00           H  
HETATM   17  H   UNK     1      26.327   7.983  40.696  1.00  0.00           H  
HETATM   18  H   UNK     1      26.976   8.110  42.461  1.00  0.00           H  
HETATM   19  H   UNK     1      28.288   8.229  42.491  1.00  0.00           H  
HETATM   20  H   UNK     1      29.891   9.260  42.200  1.00  0.00           H  
HETATM   21  H   UNK     1      24.383   7.577  41.807  1.00  0.00           H  
HETATM   22  H   UNK     1      24.983   8.542  43.347  1.00  0.00           H  
HETATM   23  H   UNK     1      28.442   8.552  44.699  1.00  0.00           H  
HETATM   24  H   UNK     1      30.213   9.087  44.343  1.00  0.00           H  
HETATM   25  H   UNK     1      24.612  10.468  41.277  1.00  0.00           H  
HETATM   26  H   UNK     1      23.115   9.288  41.250  1.00  0.00           H  
HETATM   27  H   UNK     1      28.643  11.382  43.807  1.00  0.00           H  
HETATM   28  H   UNK     1      27.904  10.571  45.376  1.00  0.00           H  
HETATM   29  H   UNK     1      23.541  11.584  43.018  1.00  0.00           H  
HETATM   30  H   UNK     1      22.207  10.257  43.097  1.00  0.00           H  
HETATM   31  H   UNK     1      29.774  12.274  46.170  1.00  0.00           H  
HETATM   32  H   UNK     1      23.879   8.835  44.436  1.00  0.00           H  
HETATM   33  H   UNK     1      24.941  10.359  44.564  1.00  0.00           H  
HETATM   34  H   UNK     1      23.222  10.359  45.279  1.00  0.00           H  
HETATM   35  H   UNK     1      31.388   9.669  45.074  1.00  0.00           H  
HETATM   36  H   UNK     1      32.091  10.988  46.260  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9    7   11   29   30                                       
CONECT   10    8   12   31                                            
CONECT   11    9   32   33   34                                       
CONECT   12   10   35   36                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-199 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      40.627  42.783  64.695  1.00  0.00           C  
HETATM    2  C   UNK     1      40.548  41.644  63.652  1.00  0.00           C  
HETATM    3  C   UNK     1      40.153  42.111  62.216  1.00  0.00           C  
HETATM    4  C   UNK     1      39.585  42.524  65.784  1.00  0.00           C  
HETATM    5  C   UNK     1      40.135  43.689  61.892  1.00  0.00           C  
HETATM    6  C   UNK     1      38.493  43.555  66.033  1.00  0.00           C  
HETATM    7  C   UNK     1      41.255  43.932  60.860  1.00  0.00           C  
HETATM    8  C   UNK     1      38.613  44.833  65.204  1.00  0.00           C  
HETATM    9  C   UNK     1      40.777  44.670  59.586  1.00  0.00           C  
HETATM   10  C   UNK     1      37.315  45.201  64.389  1.00  0.00           C  
HETATM   11  C   UNK     1      39.277  44.787  59.273  1.00  0.00           C  
HETATM   12  C   UNK     1      36.078  44.294  64.698  1.00  0.00           C  
HETATM   13  H   UNK     1      41.669  42.807  65.158  1.00  0.00           H  
HETATM   14  H   UNK     1      40.422  43.785  64.192  1.00  0.00           H  
HETATM   15  H   UNK     1      39.772  40.888  64.008  1.00  0.00           H  
HETATM   16  H   UNK     1      41.596  41.202  63.573  1.00  0.00           H  
HETATM   17  H   UNK     1      39.104  41.714  62.012  1.00  0.00           H  
HETATM   18  H   UNK     1      40.986  41.702  61.553  1.00  0.00           H  
HETATM   19  H   UNK     1      39.064  41.545  65.519  1.00  0.00           H  
HETATM   20  H   UNK     1      40.193  42.537  66.748  1.00  0.00           H  
HETATM   21  H   UNK     1      40.334  44.289  62.840  1.00  0.00           H  
HETATM   22  H   UNK     1      39.120  44.017  61.487  1.00  0.00           H  
HETATM   23  H   UNK     1      38.524  43.844  67.135  1.00  0.00           H  
HETATM   24  H   UNK     1      37.513  43.063  65.721  1.00  0.00           H  
HETATM   25  H   UNK     1      41.685  42.923  60.551  1.00  0.00           H  
HETATM   26  H   UNK     1      42.030  44.601  61.361  1.00  0.00           H  
HETATM   27  H   UNK     1      39.472  44.702  64.467  1.00  0.00           H  
HETATM   28  H   UNK     1      38.788  45.685  65.941  1.00  0.00           H  
HETATM   29  H   UNK     1      41.516  45.114  58.899  1.00  0.00           H  
HETATM   30  H   UNK     1      37.554  45.110  63.278  1.00  0.00           H  
HETATM   31  H   UNK     1      37.026  46.260  64.696  1.00  0.00           H  
HETATM   32  H   UNK     1      38.536  44.345  59.958  1.00  0.00           H  
HETATM   33  H   UNK     1      38.943  45.313  58.365  1.00  0.00           H  
HETATM   34  H   UNK     1      36.381  43.198  64.622  1.00  0.00           H  
HETATM   35  H   UNK     1      35.701  44.512  65.752  1.00  0.00           H  
HETATM   36  H   UNK     1      35.249  44.512  63.946  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9   11    7   29                                            
CONECT   10   12    8   30   31                                       
CONECT   11    9   32   33                                            
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-200 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      32.435  24.449  51.826  1.00  0.00           C  
HETATM    2  C   UNK     1      31.766  24.245  53.198  1.00  0.00           C  
HETATM    3  C   UNK     1      32.485  24.800  54.489  1.00  0.00           C  
HETATM    4  C   UNK     1      33.866  25.031  51.736  1.00  0.00           C  
HETATM    5  C   UNK     1      32.924  23.671  55.468  1.00  0.00           C  
HETATM    6  C   UNK     1      33.985  26.168  50.684  1.00  0.00           C  
HETATM    7  C   UNK     1      32.687  22.287  54.927  1.00  0.00           C  
HETATM    8  C   UNK     1      34.059  27.644  51.281  1.00  0.00           C  
HETATM    9  C   UNK     1      33.832  21.299  55.071  1.00  0.00           C  
HETATM   10  C   UNK     1      32.934  28.673  50.910  1.00  0.00           C  
HETATM   11  C   UNK     1      34.938  21.634  56.084  1.00  0.00           C  
HETATM   12  C   UNK     1      31.943  27.942  49.967  1.00  0.00           C  
HETATM   13  H   UNK     1      31.893  24.181  50.906  1.00  0.00           H  
HETATM   14  H   UNK     1      30.800  23.720  53.277  1.00  0.00           H  
HETATM   15  H   UNK     1      33.410  25.384  54.168  1.00  0.00           H  
HETATM   16  H   UNK     1      31.737  25.461  55.041  1.00  0.00           H  
HETATM   17  H   UNK     1      34.583  24.192  51.450  1.00  0.00           H  
HETATM   18  H   UNK     1      34.122  25.475  52.754  1.00  0.00           H  
HETATM   19  H   UNK     1      34.037  23.790  55.681  1.00  0.00           H  
HETATM   20  H   UNK     1      32.291  23.777  56.410  1.00  0.00           H  
HETATM   21  H   UNK     1      33.075  26.110  49.999  1.00  0.00           H  
HETATM   22  H   UNK     1      34.974  25.996  50.145  1.00  0.00           H  
HETATM   23  H   UNK     1      32.451  22.385  53.816  1.00  0.00           H  
HETATM   24  H   UNK     1      31.837  21.858  55.554  1.00  0.00           H  
HETATM   25  H   UNK     1      34.060  27.545  52.417  1.00  0.00           H  
HETATM   26  H   UNK     1      34.998  28.083  50.806  1.00  0.00           H  
HETATM   27  H   UNK     1      33.868  20.376  54.471  1.00  0.00           H  
HETATM   28  H   UNK     1      33.387  29.574  50.379  1.00  0.00           H  
HETATM   29  H   UNK     1      32.403  29.049  51.846  1.00  0.00           H  
HETATM   30  H   UNK     1      34.882  22.563  56.674  1.00  0.00           H  
HETATM   31  H   UNK     1      35.787  20.945  56.221  1.00  0.00           H  
HETATM   32  H   UNK     1      32.067  26.815  50.085  1.00  0.00           H  
HETATM   33  H   UNK     1      30.875  28.237  50.236  1.00  0.00           H  
HETATM   34  H   UNK     1      32.159  28.237  48.887  1.00  0.00           H  
CONECT    1    4    2   13                                            
CONECT    2    1    3   14                                            
CONECT    3    2    5   15   16                                       
CONECT    4    6    1   17   18                                       
CONECT    5    3    7   19   20                                       
CONECT    6    8    4   21   22                                       
CONECT    7    9    5   23   24                                       
CONECT    8    6   10   25   26                                       
CONECT    9    7   11   27                                            
CONECT   10   12    8   28   29                                       
CONECT   11    9   30   31                                            
CONECT   12   10   32   33   34                                       
CONECT   13    1                                                      
CONECT   14    2                                                      
CONECT   15    3                                                      
CONECT   16    3                                                      
CONECT   17    4                                                      
CONECT   18    4                                                      
CONECT   19    5                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28   10                                                      
CONECT   29   10                                                      
CONECT   30   11                                                      
CONECT   31   11                                                      
CONECT   32   12                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-201 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      24.587   3.874  35.796  1.00  0.00           C  
HETATM    2  C   UNK     1      23.322   3.119  36.277  1.00  0.00           C  
HETATM    3  C   UNK     1      23.106   1.708  35.622  1.00  0.00           C  
HETATM    4  C   UNK     1      25.142   3.214  34.541  1.00  0.00           C  
HETATM    5  C   UNK     1      23.096   0.680  36.754  1.00  0.00           C  
HETATM    6  C   UNK     1      25.482   4.085  33.442  1.00  0.00           C  
HETATM    7  C   UNK     1      24.149  -0.413  36.541  1.00  0.00           C  
HETATM    8  C   UNK     1      25.474   5.658  33.744  1.00  0.00           C  
HETATM    9  C   UNK     1      25.013  -0.311  35.308  1.00  0.00           C  
HETATM   10  C   UNK     1      26.821   6.353  33.572  1.00  0.00           C  
HETATM   11  C   UNK     1      25.003  -1.423  34.243  1.00  0.00           C  
HETATM   12  C   UNK     1      28.033   5.477  33.276  1.00  0.00           C  
HETATM   13  H   UNK     1      25.377   3.848  36.617  1.00  0.00           H  
HETATM   14  H   UNK     1      24.311   4.954  35.560  1.00  0.00           H  
HETATM   15  H   UNK     1      22.412   3.763  36.038  1.00  0.00           H  
HETATM   16  H   UNK     1      23.464   2.935  37.393  1.00  0.00           H  
HETATM   17  H   UNK     1      22.112   1.684  35.064  1.00  0.00           H  
HETATM   18  H   UNK     1      23.935   1.478  34.874  1.00  0.00           H  
HETATM   19  H   UNK     1      25.277   2.122  34.475  1.00  0.00           H  
HETATM   20  H   UNK     1      23.311   1.213  37.738  1.00  0.00           H  
HETATM   21  H   UNK     1      22.070   0.183  36.773  1.00  0.00           H  
HETATM   22  H   UNK     1      25.735   3.688  32.445  1.00  0.00           H  
HETATM   23  H   UNK     1      23.601  -1.411  36.494  1.00  0.00           H  
HETATM   24  H   UNK     1      24.871  -0.296  37.415  1.00  0.00           H  
HETATM   25  H   UNK     1      24.729   6.151  33.035  1.00  0.00           H  
HETATM   26  H   UNK     1      25.194   5.771  34.843  1.00  0.00           H  
HETATM   27  H   UNK     1      25.659   0.570  35.168  1.00  0.00           H  
HETATM   28  H   UNK     1      26.915   7.447  33.659  1.00  0.00           H  
HETATM   29  H   UNK     1      24.360  -2.307  34.375  1.00  0.00           H  
HETATM   30  H   UNK     1      25.640  -1.334  33.348  1.00  0.00           H  
HETATM   31  H   UNK     1      27.917   4.385  33.194  1.00  0.00           H  
HETATM   32  H   UNK     1      29.026   5.936  33.145  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19                                            
CONECT    5    3    7   20   21                                       
CONECT    6    8    4   22                                            
CONECT    7    9    5   23   24                                       
CONECT    8    6   10   25   26                                       
CONECT    9   11    7   27                                            
CONECT   10   12    8   28                                            
CONECT   11    9   29   30                                            
CONECT   12   10   31   32                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    5                                                      
CONECT   21    5                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28   10                                                      
CONECT   29   11                                                      
CONECT   30   11                                                      
CONECT   31   12                                                      
CONECT   32   12                                                      
MASTER        0    0    0    0    0    0    0    0   32    0   32    0
END
COMPND    Dodecane-202 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      16.102  42.533  59.840  1.00  0.00           C  
HETATM    2  C   UNK     1      14.895  42.539  58.903  1.00  0.00           C  
HETATM    3  C   UNK     1      14.155  41.172  58.864  1.00  0.00           C  
HETATM    4  C   UNK     1      15.892  43.555  60.990  1.00  0.00           C  
HETATM    5  C   UNK     1      14.465  40.163  59.979  1.00  0.00           C  
HETATM    6  C   UNK     1      17.089  44.474  61.136  1.00  0.00           C  
HETATM    7  C   UNK     1      15.143  38.943  59.356  1.00  0.00           C  
HETATM    8  C   UNK     1      16.585  45.856  61.387  1.00  0.00           C  
HETATM    9  C   UNK     1      15.866  39.066  57.994  1.00  0.00           C  
HETATM   10  C   UNK     1      17.271  47.001  60.676  1.00  0.00           C  
HETATM   11  C   UNK     1      17.309  38.545  58.094  1.00  0.00           C  
HETATM   12  C   UNK     1      18.325  46.565  59.682  1.00  0.00           C  
HETATM   13  H   UNK     1      16.231  41.490  60.281  1.00  0.00           H  
HETATM   14  H   UNK     1      17.033  42.823  59.249  1.00  0.00           H  
HETATM   15  H   UNK     1      15.252  42.790  57.850  1.00  0.00           H  
HETATM   16  H   UNK     1      14.159  43.317  59.296  1.00  0.00           H  
HETATM   17  H   UNK     1      13.037  41.389  58.902  1.00  0.00           H  
HETATM   18  H   UNK     1      14.525  40.671  57.910  1.00  0.00           H  
HETATM   19  H   UNK     1      14.968  44.183  60.764  1.00  0.00           H  
HETATM   20  H   UNK     1      15.761  42.978  61.964  1.00  0.00           H  
HETATM   21  H   UNK     1      15.161  40.640  60.746  1.00  0.00           H  
HETATM   22  H   UNK     1      13.501  39.850  60.500  1.00  0.00           H  
HETATM   23  H   UNK     1      17.733  44.132  62.012  1.00  0.00           H  
HETATM   24  H   UNK     1      17.722  44.450  60.188  1.00  0.00           H  
HETATM   25  H   UNK     1      14.336  38.148  59.228  1.00  0.00           H  
HETATM   26  H   UNK     1      15.993  38.718  60.082  1.00  0.00           H  
HETATM   27  H   UNK     1      16.672  46.051  62.507  1.00  0.00           H  
HETATM   28  H   UNK     1      15.525  45.854  60.967  1.00  0.00           H  
HETATM   29  H   UNK     1      15.885  40.161  57.679  1.00  0.00           H  
HETATM   30  H   UNK     1      15.304  38.440  57.225  1.00  0.00           H  
HETATM   31  H   UNK     1      17.770  47.663  61.460  1.00  0.00           H  
HETATM   32  H   UNK     1      16.467  47.552  60.084  1.00  0.00           H  
HETATM   33  H   UNK     1      17.303  37.405  58.093  1.00  0.00           H  
HETATM   34  H   UNK     1      17.911  38.922  57.202  1.00  0.00           H  
HETATM   35  H   UNK     1      17.783  38.922  59.059  1.00  0.00           H  
HETATM   36  H   UNK     1      18.365  45.427  59.645  1.00  0.00           H  
HETATM   37  H   UNK     1      18.064  46.970  58.649  1.00  0.00           H  
HETATM   38  H   UNK     1      19.341  46.970  60.004  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10   12    8   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-203 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      16.932  44.655  52.792  1.00  0.00           C  
HETATM    2  C   UNK     1      17.360  46.051  52.198  1.00  0.00           C  
HETATM    3  C   UNK     1      17.236  46.187  50.668  1.00  0.00           C  
HETATM    4  C   UNK     1      16.214  43.814  51.681  1.00  0.00           C  
HETATM    5  C   UNK     1      16.444  47.461  50.460  1.00  0.00           C  
HETATM    6  C   UNK     1      14.736  43.532  52.003  1.00  0.00           C  
HETATM    7  C   UNK     1      16.287  48.326  51.698  1.00  0.00           C  
HETATM    8  C   UNK     1      14.498  43.871  53.514  1.00  0.00           C  
HETATM    9  C   UNK     1      14.796  48.599  52.134  1.00  0.00           C  
HETATM   10  C   UNK     1      14.187  42.637  54.491  1.00  0.00           C  
HETATM   11  C   UNK     1      13.735  48.120  51.135  1.00  0.00           C  
HETATM   12  C   UNK     1      14.228  41.332  53.715  1.00  0.00           C  
HETATM   13  H   UNK     1      16.220  44.817  53.667  1.00  0.00           H  
HETATM   14  H   UNK     1      17.858  44.096  53.153  1.00  0.00           H  
HETATM   15  H   UNK     1      18.450  46.233  52.479  1.00  0.00           H  
HETATM   16  H   UNK     1      16.638  46.814  52.640  1.00  0.00           H  
HETATM   17  H   UNK     1      16.682  45.293  50.228  1.00  0.00           H  
HETATM   18  H   UNK     1      18.252  46.221  50.153  1.00  0.00           H  
HETATM   19  H   UNK     1      16.758  42.819  51.570  1.00  0.00           H  
HETATM   20  H   UNK     1      16.242  44.425  50.719  1.00  0.00           H  
HETATM   21  H   UNK     1      16.972  48.079  49.661  1.00  0.00           H  
HETATM   22  H   UNK     1      15.393  47.139  50.160  1.00  0.00           H  
HETATM   23  H   UNK     1      14.066  44.183  51.350  1.00  0.00           H  
HETATM   24  H   UNK     1      14.487  42.438  51.798  1.00  0.00           H  
HETATM   25  H   UNK     1      16.819  47.806  52.562  1.00  0.00           H  
HETATM   26  H   UNK     1      16.735  49.341  51.437  1.00  0.00           H  
HETATM   27  H   UNK     1      15.436  44.390  53.903  1.00  0.00           H  
HETATM   28  H   UNK     1      13.556  44.511  53.532  1.00  0.00           H  
HETATM   29  H   UNK     1      14.668  49.723  52.274  1.00  0.00           H  
HETATM   30  H   UNK     1      14.627  48.004  53.091  1.00  0.00           H  
HETATM   31  H   UNK     1      14.968  42.607  55.321  1.00  0.00           H  
HETATM   32  H   UNK     1      13.148  42.771  54.940  1.00  0.00           H  
HETATM   33  H   UNK     1      13.716  46.980  51.118  1.00  0.00           H  
HETATM   34  H   UNK     1      12.712  48.512  51.451  1.00  0.00           H  
HETATM   35  H   UNK     1      13.988  48.512  50.095  1.00  0.00           H  
HETATM   36  H   UNK     1      13.164  40.980  53.506  1.00  0.00           H  
HETATM   37  H   UNK     1      14.775  41.493  52.728  1.00  0.00           H  
HETATM   38  H   UNK     1      14.775  40.543  54.329  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10    8   12   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-204 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      34.166  17.319  68.422  1.00  0.00           C  
HETATM    2  C   UNK     1      34.294  15.933  69.027  1.00  0.00           C  
HETATM    3  C   UNK     1      35.433  15.110  68.379  1.00  0.00           C  
HETATM    4  C   UNK     1      32.820  17.565  67.703  1.00  0.00           C  
HETATM    5  C   UNK     1      35.963  15.975  67.252  1.00  0.00           C  
HETATM    6  C   UNK     1      31.979  16.267  67.779  1.00  0.00           C  
HETATM    7  C   UNK     1      37.544  15.964  67.129  1.00  0.00           C  
HETATM    8  C   UNK     1      31.513  15.681  66.432  1.00  0.00           C  
HETATM    9  C   UNK     1      38.296  15.207  68.273  1.00  0.00           C  
HETATM   10  C   UNK     1      31.756  16.480  65.107  1.00  0.00           C  
HETATM   11  C   UNK     1      39.316  14.146  67.869  1.00  0.00           C  
HETATM   12  C   UNK     1      32.813  15.749  64.285  1.00  0.00           C  
HETATM   13  H   UNK     1      35.008  17.461  67.667  1.00  0.00           H  
HETATM   14  H   UNK     1      34.222  18.064  69.284  1.00  0.00           H  
HETATM   15  H   UNK     1      33.310  15.377  68.879  1.00  0.00           H  
HETATM   16  H   UNK     1      34.541  16.058  70.133  1.00  0.00           H  
HETATM   17  H   UNK     1      35.031  14.125  67.970  1.00  0.00           H  
HETATM   18  H   UNK     1      36.248  14.848  69.131  1.00  0.00           H  
HETATM   19  H   UNK     1      33.010  17.837  66.612  1.00  0.00           H  
HETATM   20  H   UNK     1      32.260  18.423  68.203  1.00  0.00           H  
HETATM   21  H   UNK     1      35.623  17.048  67.431  1.00  0.00           H  
HETATM   22  H   UNK     1      35.551  15.544  66.280  1.00  0.00           H  
HETATM   23  H   UNK     1      31.728  15.791  68.740  1.00  0.00           H  
HETATM   24  H   UNK     1      37.817  15.469  66.139  1.00  0.00           H  
HETATM   25  H   UNK     1      37.874  17.053  67.200  1.00  0.00           H  
HETATM   26  H   UNK     1      31.009  14.702  66.401  1.00  0.00           H  
HETATM   27  H   UNK     1      38.097  15.433  69.333  1.00  0.00           H  
HETATM   28  H   UNK     1      32.120  17.531  65.353  1.00  0.00           H  
HETATM   29  H   UNK     1      30.785  16.554  64.514  1.00  0.00           H  
HETATM   30  H   UNK     1      39.501  13.937  66.804  1.00  0.00           H  
HETATM   31  H   UNK     1      39.868  13.590  68.643  1.00  0.00           H  
HETATM   32  H   UNK     1      32.670  14.624  64.395  1.00  0.00           H  
HETATM   33  H   UNK     1      32.708  16.039  63.187  1.00  0.00           H  
HETATM   34  H   UNK     1      33.851  16.039  64.657  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    8    4   23                                            
CONECT    7    5    9   24   25                                       
CONECT    8   10    6   26                                            
CONECT    9    7   11   27                                            
CONECT   10   12    8   28   29                                       
CONECT   11    9   30   31                                            
CONECT   12   10   32   33   34                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    7                                                      
CONECT   25    7                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28   10                                                      
CONECT   29   10                                                      
CONECT   30   11                                                      
CONECT   31   11                                                      
CONECT   32   12                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-205 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      21.304  25.322  69.514  1.00  0.00           C  
HETATM    2  C   UNK     1      22.846  25.425  69.548  1.00  0.00           C  
HETATM    3  C   UNK     1      23.377  26.661  68.961  1.00  0.00           C  
HETATM    4  C   UNK     1      20.768  24.965  70.954  1.00  0.00           C  
HETATM    5  C   UNK     1      24.164  26.438  67.686  1.00  0.00           C  
HETATM    6  C   UNK     1      19.675  25.875  71.593  1.00  0.00           C  
HETATM    7  C   UNK     1      24.370  24.973  67.191  1.00  0.00           C  
HETATM    8  C   UNK     1      19.742  27.263  71.084  1.00  0.00           C  
HETATM    9  C   UNK     1      23.578  24.626  65.943  1.00  0.00           C  
HETATM   10  C   UNK     1      18.391  28.065  71.053  1.00  0.00           C  
HETATM   11  C   UNK     1      22.795  25.814  65.396  1.00  0.00           C  
HETATM   12  C   UNK     1      17.135  27.277  71.473  1.00  0.00           C  
HETATM   13  H   UNK     1      20.864  26.319  69.181  1.00  0.00           H  
HETATM   14  H   UNK     1      20.994  24.506  68.780  1.00  0.00           H  
HETATM   15  H   UNK     1      23.277  24.540  68.972  1.00  0.00           H  
HETATM   16  H   UNK     1      23.151  25.425  70.647  1.00  0.00           H  
HETATM   17  H   UNK     1      24.061  27.158  69.725  1.00  0.00           H  
HETATM   18  H   UNK     1      22.481  27.313  68.690  1.00  0.00           H  
HETATM   19  H   UNK     1      20.337  23.911  70.901  1.00  0.00           H  
HETATM   20  H   UNK     1      21.675  25.106  71.630  1.00  0.00           H  
HETATM   21  H   UNK     1      25.199  26.890  67.845  1.00  0.00           H  
HETATM   22  H   UNK     1      23.529  26.924  66.873  1.00  0.00           H  
HETATM   23  H   UNK     1      18.648  25.443  71.350  1.00  0.00           H  
HETATM   24  H   UNK     1      19.854  25.903  72.718  1.00  0.00           H  
HETATM   25  H   UNK     1      24.052  24.265  68.026  1.00  0.00           H  
HETATM   26  H   UNK     1      25.473  24.867  66.922  1.00  0.00           H  
HETATM   27  H   UNK     1      20.689  27.711  70.744  1.00  0.00           H  
HETATM   28  H   UNK     1      22.844  23.791  66.197  1.00  0.00           H  
HETATM   29  H   UNK     1      24.321  24.303  65.141  1.00  0.00           H  
HETATM   30  H   UNK     1      18.345  29.123  70.750  1.00  0.00           H  
HETATM   31  H   UNK     1      21.678  25.610  65.490  1.00  0.00           H  
HETATM   32  H   UNK     1      23.061  26.750  65.991  1.00  0.00           H  
HETATM   33  H   UNK     1      23.061  25.972  64.299  1.00  0.00           H  
HETATM   34  H   UNK     1      17.345  26.159  71.403  1.00  0.00           H  
HETATM   35  H   UNK     1      16.860  27.545  72.547  1.00  0.00           H  
HETATM   36  H   UNK     1      16.269  27.545  70.781  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8   10    6   27                                            
CONECT    9   11    7   28   29                                       
CONECT   10    8   12   30                                            
CONECT   11    9   31   32   33                                       
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    9                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-206 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      18.392  39.709  33.526  1.00  0.00           C  
HETATM    2  C   UNK     1      17.220  40.495  32.894  1.00  0.00           C  
HETATM    3  C   UNK     1      16.362  39.619  31.943  1.00  0.00           C  
HETATM    4  C   UNK     1      18.529  38.250  32.938  1.00  0.00           C  
HETATM    5  C   UNK     1      16.475  40.160  30.552  1.00  0.00           C  
HETATM    6  C   UNK     1      19.981  37.772  32.458  1.00  0.00           C  
HETATM    7  C   UNK     1      16.396  41.716  30.417  1.00  0.00           C  
HETATM    8  C   UNK     1      21.170  38.681  32.932  1.00  0.00           C  
HETATM    9  C   UNK     1      15.068  42.085  29.753  1.00  0.00           C  
HETATM   10  C   UNK     1      22.009  38.093  34.138  1.00  0.00           C  
HETATM   11  C   UNK     1      15.240  42.979  28.479  1.00  0.00           C  
HETATM   12  C   UNK     1      23.368  37.439  33.810  1.00  0.00           C  
HETATM   13  H   UNK     1      19.362  40.276  33.328  1.00  0.00           H  
HETATM   14  H   UNK     1      18.184  39.614  34.643  1.00  0.00           H  
HETATM   15  H   UNK     1      17.644  41.372  32.302  1.00  0.00           H  
HETATM   16  H   UNK     1      16.544  40.851  33.741  1.00  0.00           H  
HETATM   17  H   UNK     1      15.272  39.646  32.276  1.00  0.00           H  
HETATM   18  H   UNK     1      16.734  38.542  31.970  1.00  0.00           H  
HETATM   19  H   UNK     1      17.655  37.584  32.859  1.00  0.00           H  
HETATM   20  H   UNK     1      15.629  39.712  29.933  1.00  0.00           H  
HETATM   21  H   UNK     1      17.517  39.871  30.192  1.00  0.00           H  
HETATM   22  H   UNK     1      20.134  36.872  31.841  1.00  0.00           H  
HETATM   23  H   UNK     1      17.262  42.090  29.777  1.00  0.00           H  
HETATM   24  H   UNK     1      16.461  42.199  31.448  1.00  0.00           H  
HETATM   25  H   UNK     1      21.876  38.832  32.049  1.00  0.00           H  
HETATM   26  H   UNK     1      20.705  39.652  33.305  1.00  0.00           H  
HETATM   27  H   UNK     1      14.430  42.651  30.509  1.00  0.00           H  
HETATM   28  H   UNK     1      14.577  41.112  29.418  1.00  0.00           H  
HETATM   29  H   UNK     1      21.638  38.149  35.173  1.00  0.00           H  
HETATM   30  H   UNK     1      14.213  43.265  28.073  1.00  0.00           H  
HETATM   31  H   UNK     1      15.816  43.924  28.754  1.00  0.00           H  
HETATM   32  H   UNK     1      15.815  42.401  27.684  1.00  0.00           H  
HETATM   33  H   UNK     1      23.720  37.394  32.767  1.00  0.00           H  
HETATM   34  H   UNK     1      23.985  37.016  34.618  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19                                            
CONECT    5    7    3   20   21                                       
CONECT    6    8    4   22                                            
CONECT    7    9    5   23   24                                       
CONECT    8    6   10   25   26                                       
CONECT    9   11    7   27   28                                       
CONECT   10    8   12   29                                            
CONECT   11    9   30   31   32                                       
CONECT   12   10   33   34                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    5                                                      
CONECT   21    5                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   11                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-207 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      32.769  11.935  55.208  1.00  0.00           C  
HETATM    2  C   UNK     1      32.011  11.048  54.176  1.00  0.00           C  
HETATM    3  C   UNK     1      31.986  11.742  52.836  1.00  0.00           C  
HETATM    4  C   UNK     1      31.926  12.321  56.405  1.00  0.00           C  
HETATM    5  C   UNK     1      30.678  12.129  52.202  1.00  0.00           C  
HETATM    6  C   UNK     1      31.954  13.862  56.672  1.00  0.00           C  
HETATM    7  C   UNK     1      30.522  13.581  51.799  1.00  0.00           C  
HETATM    8  C   UNK     1      30.595  14.607  56.370  1.00  0.00           C  
HETATM    9  C   UNK     1      30.296  13.642  50.285  1.00  0.00           C  
HETATM   10  C   UNK     1      30.459  15.891  55.571  1.00  0.00           C  
HETATM   11  C   UNK     1      29.580  12.411  49.628  1.00  0.00           C  
HETATM   12  C   UNK     1      31.757  16.640  55.281  1.00  0.00           C  
HETATM   13  H   UNK     1      33.680  11.359  55.579  1.00  0.00           H  
HETATM   14  H   UNK     1      33.057  12.901  54.675  1.00  0.00           H  
HETATM   15  H   UNK     1      30.943  10.877  54.534  1.00  0.00           H  
HETATM   16  H   UNK     1      32.545  10.046  54.073  1.00  0.00           H  
HETATM   17  H   UNK     1      32.514  11.051  52.099  1.00  0.00           H  
HETATM   18  H   UNK     1      32.472  12.749  53.059  1.00  0.00           H  
HETATM   19  H   UNK     1      30.849  12.000  56.214  1.00  0.00           H  
HETATM   20  H   UNK     1      32.357  11.798  57.322  1.00  0.00           H  
HETATM   21  H   UNK     1      29.849  11.885  52.945  1.00  0.00           H  
HETATM   22  H   UNK     1      30.630  11.540  51.227  1.00  0.00           H  
HETATM   23  H   UNK     1      32.765  14.322  56.016  1.00  0.00           H  
HETATM   24  H   UNK     1      32.152  13.992  57.787  1.00  0.00           H  
HETATM   25  H   UNK     1      31.466  14.160  52.072  1.00  0.00           H  
HETATM   26  H   UNK     1      29.636  14.046  52.346  1.00  0.00           H  
HETATM   27  H   UNK     1      29.672  14.159  56.771  1.00  0.00           H  
HETATM   28  H   UNK     1      30.621  14.508  49.687  1.00  0.00           H  
HETATM   29  H   UNK     1      29.481  16.259  55.222  1.00  0.00           H  
HETATM   30  H   UNK     1      29.266  11.559  50.251  1.00  0.00           H  
HETATM   31  H   UNK     1      29.391  12.399  48.542  1.00  0.00           H  
HETATM   32  H   UNK     1      32.595  15.890  55.093  1.00  0.00           H  
HETATM   33  H   UNK     1      31.619  17.295  54.358  1.00  0.00           H  
HETATM   34  H   UNK     1      32.026  17.294  56.175  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8   10    6   27                                            
CONECT    9   11    7   28                                            
CONECT   10   12    8   29                                            
CONECT   11    9   30   31                                            
CONECT   12   10   32   33   34                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   11                                                      
CONECT   31   11                                                      
CONECT   32   12                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-208 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      43.027  39.180  57.852  1.00  0.00           C  
HETATM    2  C   UNK     1      43.838  40.401  58.442  1.00  0.00           C  
HETATM    3  C   UNK     1      44.185  40.429  59.924  1.00  0.00           C  
HETATM    4  C   UNK     1      42.621  38.239  59.063  1.00  0.00           C  
HETATM    5  C   UNK     1      45.675  40.404  60.237  1.00  0.00           C  
HETATM    6  C   UNK     1      42.862  36.772  58.789  1.00  0.00           C  
HETATM    7  C   UNK     1      45.990  41.640  61.108  1.00  0.00           C  
HETATM    8  C   UNK     1      43.821  36.689  57.566  1.00  0.00           C  
HETATM    9  C   UNK     1      47.118  42.442  60.467  1.00  0.00           C  
HETATM   10  C   UNK     1      45.196  36.101  58.012  1.00  0.00           C  
HETATM   11  C   UNK     1      48.235  42.960  61.440  1.00  0.00           C  
HETATM   12  C   UNK     1      45.220  35.202  59.296  1.00  0.00           C  
HETATM   13  H   UNK     1      42.090  39.557  57.322  1.00  0.00           H  
HETATM   14  H   UNK     1      43.660  38.608  57.096  1.00  0.00           H  
HETATM   15  H   UNK     1      44.823  40.451  57.871  1.00  0.00           H  
HETATM   16  H   UNK     1      43.122  41.280  58.320  1.00  0.00           H  
HETATM   17  H   UNK     1      43.746  41.381  60.372  1.00  0.00           H  
HETATM   18  H   UNK     1      43.749  39.476  60.371  1.00  0.00           H  
HETATM   19  H   UNK     1      43.233  38.541  59.976  1.00  0.00           H  
HETATM   20  H   UNK     1      41.501  38.371  59.232  1.00  0.00           H  
HETATM   21  H   UNK     1      45.936  39.451  60.805  1.00  0.00           H  
HETATM   22  H   UNK     1      46.287  40.425  59.275  1.00  0.00           H  
HETATM   23  H   UNK     1      41.876  36.251  58.550  1.00  0.00           H  
HETATM   24  H   UNK     1      43.317  36.257  59.699  1.00  0.00           H  
HETATM   25  H   UNK     1      45.060  42.293  61.191  1.00  0.00           H  
HETATM   26  H   UNK     1      46.311  41.300  62.148  1.00  0.00           H  
HETATM   27  H   UNK     1      43.977  37.733  57.136  1.00  0.00           H  
HETATM   28  H   UNK     1      43.361  36.011  56.773  1.00  0.00           H  
HETATM   29  H   UNK     1      47.147  42.645  59.385  1.00  0.00           H  
HETATM   30  H   UNK     1      46.117  36.309  57.444  1.00  0.00           H  
HETATM   31  H   UNK     1      48.174  42.738  62.517  1.00  0.00           H  
HETATM   32  H   UNK     1      49.081  43.546  61.046  1.00  0.00           H  
HETATM   33  H   UNK     1      44.288  35.006  59.849  1.00  0.00           H  
HETATM   34  H   UNK     1      46.170  34.767  59.646  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9    7   11   29                                            
CONECT   10    8   12   30                                            
CONECT   11    9   31   32                                            
CONECT   12   10   33   34                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   12                                                      
CONECT   34   12                                                      
MASTER        0    0    0    0    0    0    0    0   34    0   34    0
END
COMPND    Dodecane-209 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      34.186   9.614  58.761  1.00  0.00           C  
HETATM    2  C   UNK     1      34.540   8.704  59.956  1.00  0.00           C  
HETATM    3  C   UNK     1      35.486   7.523  59.519  1.00  0.00           C  
HETATM    4  C   UNK     1      34.566  11.093  58.929  1.00  0.00           C  
HETATM    5  C   UNK     1      36.062   7.600  58.098  1.00  0.00           C  
HETATM    6  C   UNK     1      35.092  11.346  60.341  1.00  0.00           C  
HETATM    7  C   UNK     1      37.505   7.242  57.974  1.00  0.00           C  
HETATM    8  C   UNK     1      34.599  12.560  61.092  1.00  0.00           C  
HETATM    9  C   UNK     1      38.439   8.246  57.255  1.00  0.00           C  
HETATM   10  C   UNK     1      35.760  13.331  61.660  1.00  0.00           C  
HETATM   11  C   UNK     1      37.832   9.617  57.158  1.00  0.00           C  
HETATM   12  C   UNK     1      37.046  12.690  61.105  1.00  0.00           C  
HETATM   13  H   UNK     1      33.060   9.556  58.595  1.00  0.00           H  
HETATM   14  H   UNK     1      34.797   9.229  57.879  1.00  0.00           H  
HETATM   15  H   UNK     1      35.068   9.326  60.753  1.00  0.00           H  
HETATM   16  H   UNK     1      33.575   8.257  60.366  1.00  0.00           H  
HETATM   17  H   UNK     1      34.890   6.554  59.599  1.00  0.00           H  
HETATM   18  H   UNK     1      36.387   7.584  60.215  1.00  0.00           H  
HETATM   19  H   UNK     1      35.374  11.363  58.172  1.00  0.00           H  
HETATM   20  H   UNK     1      33.641  11.737  58.756  1.00  0.00           H  
HETATM   21  H   UNK     1      35.931   8.668  57.722  1.00  0.00           H  
HETATM   22  H   UNK     1      35.492   6.826  57.484  1.00  0.00           H  
HETATM   23  H   UNK     1      34.825  10.431  60.967  1.00  0.00           H  
HETATM   24  H   UNK     1      36.204  11.546  60.190  1.00  0.00           H  
HETATM   25  H   UNK     1      37.563   6.256  57.405  1.00  0.00           H  
HETATM   26  H   UNK     1      37.886   7.213  59.048  1.00  0.00           H  
HETATM   27  H   UNK     1      34.014  13.231  60.380  1.00  0.00           H  
HETATM   28  H   UNK     1      33.928  12.218  61.948  1.00  0.00           H  
HETATM   29  H   UNK     1      38.649   7.862  56.202  1.00  0.00           H  
HETATM   30  H   UNK     1      39.398   8.330  57.865  1.00  0.00           H  
HETATM   31  H   UNK     1      35.697  14.424  61.340  1.00  0.00           H  
HETATM   32  H   UNK     1      35.750  13.299  62.800  1.00  0.00           H  
HETATM   33  H   UNK     1      36.695   9.531  57.164  1.00  0.00           H  
HETATM   34  H   UNK     1      38.170  10.246  58.047  1.00  0.00           H  
HETATM   35  H   UNK     1      38.170  10.114  56.190  1.00  0.00           H  
HETATM   36  H   UNK     1      36.953  11.555  61.145  1.00  0.00           H  
HETATM   37  H   UNK     1      37.199  13.021  60.025  1.00  0.00           H  
HETATM   38  H   UNK     1      37.937  13.021  61.734  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10    8   12   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-210 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      26.799  21.273  63.869  1.00  0.00           C  
HETATM    2  C   UNK     1      27.095  20.104  62.940  1.00  0.00           C  
HETATM    3  C   UNK     1      28.553  19.840  62.784  1.00  0.00           C  
HETATM    4  C   UNK     1      25.963  22.400  63.235  1.00  0.00           C  
HETATM    5  C   UNK     1      29.205  19.714  61.413  1.00  0.00           C  
HETATM    6  C   UNK     1      25.361  22.101  61.836  1.00  0.00           C  
HETATM    7  C   UNK     1      28.229  19.787  60.219  1.00  0.00           C  
HETATM    8  C   UNK     1      25.379  23.335  60.899  1.00  0.00           C  
HETATM    9  C   UNK     1      28.482  18.590  59.338  1.00  0.00           C  
HETATM   10  C   UNK     1      26.165  24.579  61.403  1.00  0.00           C  
HETATM   11  C   UNK     1      29.456  17.559  59.892  1.00  0.00           C  
HETATM   12  C   UNK     1      25.288  25.793  61.682  1.00  0.00           C  
HETATM   13  H   UNK     1      26.230  20.874  64.772  1.00  0.00           H  
HETATM   14  H   UNK     1      27.806  21.732  64.141  1.00  0.00           H  
HETATM   15  H   UNK     1      26.655  20.335  61.914  1.00  0.00           H  
HETATM   16  H   UNK     1      26.628  19.174  63.404  1.00  0.00           H  
HETATM   17  H   UNK     1      28.761  18.860  63.328  1.00  0.00           H  
HETATM   18  H   UNK     1      29.016  20.802  63.183  1.00  0.00           H  
HETATM   19  H   UNK     1      26.633  23.317  63.138  1.00  0.00           H  
HETATM   20  H   UNK     1      25.069  22.545  63.928  1.00  0.00           H  
HETATM   21  H   UNK     1      29.744  18.711  61.368  1.00  0.00           H  
HETATM   22  H   UNK     1      29.904  20.608  61.308  1.00  0.00           H  
HETATM   23  H   UNK     1      24.281  21.761  61.970  1.00  0.00           H  
HETATM   24  H   UNK     1      26.003  21.293  61.352  1.00  0.00           H  
HETATM   25  H   UNK     1      28.409  20.746  59.630  1.00  0.00           H  
HETATM   26  H   UNK     1      27.151  19.787  60.588  1.00  0.00           H  
HETATM   27  H   UNK     1      24.299  23.655  60.726  1.00  0.00           H  
HETATM   28  H   UNK     1      25.927  22.992  59.960  1.00  0.00           H  
HETATM   29  H   UNK     1      27.994  18.469  58.358  1.00  0.00           H  
HETATM   30  H   UNK     1      26.705  24.296  62.366  1.00  0.00           H  
HETATM   31  H   UNK     1      26.885  24.875  60.569  1.00  0.00           H  
HETATM   32  H   UNK     1      29.923  17.716  60.877  1.00  0.00           H  
HETATM   33  H   UNK     1      29.693  16.655  59.308  1.00  0.00           H  
HETATM   34  H   UNK     1      24.190  25.493  61.613  1.00  0.00           H  
HETATM   35  H   UNK     1      25.508  26.188  62.728  1.00  0.00           H  
HETATM   36  H   UNK     1      25.508  26.606  60.914  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9   11    7   29                                            
CONECT   10    8   12   30   31                                       
CONECT   11    9   32   33                                            
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-211 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       6.915  44.340  54.822  1.00  0.00           C  
HETATM    2  C   UNK     1       5.863  45.296  55.452  1.00  0.00           C  
HETATM    3  C   UNK     1       6.235  46.711  55.785  1.00  0.00           C  
HETATM    4  C   UNK     1       7.667  43.534  55.938  1.00  0.00           C  
HETATM    5  C   UNK     1       7.184  47.222  54.698  1.00  0.00           C  
HETATM    6  C   UNK     1       8.235  42.180  55.570  1.00  0.00           C  
HETATM    7  C   UNK     1       6.487  48.132  53.639  1.00  0.00           C  
HETATM    8  C   UNK     1       7.900  41.909  54.102  1.00  0.00           C  
HETATM    9  C   UNK     1       7.283  49.418  53.339  1.00  0.00           C  
HETATM   10  C   UNK     1       8.604  40.673  53.517  1.00  0.00           C  
HETATM   11  C   UNK     1       8.634  49.693  53.976  1.00  0.00           C  
HETATM   12  C   UNK     1       9.759  40.290  54.439  1.00  0.00           C  
HETATM   13  H   UNK     1       6.386  43.609  54.125  1.00  0.00           H  
HETATM   14  H   UNK     1       7.674  44.961  54.242  1.00  0.00           H  
HETATM   15  H   UNK     1       4.989  45.349  54.722  1.00  0.00           H  
HETATM   16  H   UNK     1       5.667  44.830  56.474  1.00  0.00           H  
HETATM   17  H   UNK     1       6.755  46.745  56.799  1.00  0.00           H  
HETATM   18  H   UNK     1       5.301  47.364  55.833  1.00  0.00           H  
HETATM   19  H   UNK     1       8.535  44.181  56.297  1.00  0.00           H  
HETATM   20  H   UNK     1       6.867  43.307  56.717  1.00  0.00           H  
HETATM   21  H   UNK     1       7.634  46.323  54.160  1.00  0.00           H  
HETATM   22  H   UNK     1       7.976  47.857  55.216  1.00  0.00           H  
HETATM   23  H   UNK     1       7.770  41.374  56.229  1.00  0.00           H  
HETATM   24  H   UNK     1       9.364  42.169  55.727  1.00  0.00           H  
HETATM   25  H   UNK     1       5.457  48.425  54.032  1.00  0.00           H  
HETATM   26  H   UNK     1       6.417  47.538  52.669  1.00  0.00           H  
HETATM   27  H   UNK     1       8.208  42.820  53.489  1.00  0.00           H  
HETATM   28  H   UNK     1       6.780  41.704  54.052  1.00  0.00           H  
HETATM   29  H   UNK     1       6.859  50.158  52.642  1.00  0.00           H  
HETATM   30  H   UNK     1       7.865  39.807  53.447  1.00  0.00           H  
HETATM   31  H   UNK     1       8.999  40.906  52.473  1.00  0.00           H  
HETATM   32  H   UNK     1       9.073  48.964  54.675  1.00  0.00           H  
HETATM   33  H   UNK     1       9.176  50.623  53.738  1.00  0.00           H  
HETATM   34  H   UNK     1       9.836  39.154  54.500  1.00  0.00           H  
HETATM   35  H   UNK     1      10.732  40.715  54.024  1.00  0.00           H  
HETATM   36  H   UNK     1       9.571  40.715  55.480  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9    7   11   29                                            
CONECT   10    8   12   30   31                                       
CONECT   11    9   32   33                                            
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-212 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      10.543  39.281  70.808  1.00  0.00           C  
HETATM    2  C   UNK     1      12.009  39.524  71.058  1.00  0.00           C  
HETATM    3  C   UNK     1      12.837  38.818  69.927  1.00  0.00           C  
HETATM    4  C   UNK     1       9.549  40.500  70.687  1.00  0.00           C  
HETATM    5  C   UNK     1      14.014  37.873  70.431  1.00  0.00           C  
HETATM    6  C   UNK     1      10.167  41.911  70.571  1.00  0.00           C  
HETATM    7  C   UNK     1      13.634  36.383  70.343  1.00  0.00           C  
HETATM    8  C   UNK     1       9.919  42.782  71.832  1.00  0.00           C  
HETATM    9  C   UNK     1      12.365  35.935  69.661  1.00  0.00           C  
HETATM   10  C   UNK     1       9.599  44.223  71.527  1.00  0.00           C  
HETATM   11  C   UNK     1      12.668  34.931  68.484  1.00  0.00           C  
HETATM   12  C   UNK     1       9.476  44.383  70.004  1.00  0.00           C  
HETATM   13  H   UNK     1      10.164  38.251  70.710  1.00  0.00           H  
HETATM   14  H   UNK     1      12.302  39.094  72.073  1.00  0.00           H  
HETATM   15  H   UNK     1      12.223  40.644  71.055  1.00  0.00           H  
HETATM   16  H   UNK     1      13.294  39.628  69.268  1.00  0.00           H  
HETATM   17  H   UNK     1      12.104  38.141  69.377  1.00  0.00           H  
HETATM   18  H   UNK     1       8.458  40.351  70.686  1.00  0.00           H  
HETATM   19  H   UNK     1      14.935  38.057  69.787  1.00  0.00           H  
HETATM   20  H   UNK     1      14.219  38.121  71.525  1.00  0.00           H  
HETATM   21  H   UNK     1      11.292  41.805  70.418  1.00  0.00           H  
HETATM   22  H   UNK     1       9.667  42.434  69.690  1.00  0.00           H  
HETATM   23  H   UNK     1      13.576  36.002  71.416  1.00  0.00           H  
HETATM   24  H   UNK     1      14.444  35.963  69.659  1.00  0.00           H  
HETATM   25  H   UNK     1       9.044  42.335  72.410  1.00  0.00           H  
HETATM   26  H   UNK     1      10.888  42.779  72.431  1.00  0.00           H  
HETATM   27  H   UNK     1      11.827  36.848  69.241  1.00  0.00           H  
HETATM   28  H   UNK     1      11.714  35.400  70.430  1.00  0.00           H  
HETATM   29  H   UNK     1      10.434  44.894  71.919  1.00  0.00           H  
HETATM   30  H   UNK     1       8.621  44.522  72.032  1.00  0.00           H  
HETATM   31  H   UNK     1      11.687  34.554  68.043  1.00  0.00           H  
HETATM   32  H   UNK     1      13.269  35.464  67.675  1.00  0.00           H  
HETATM   33  H   UNK     1      13.269  34.048  68.883  1.00  0.00           H  
HETATM   34  H   UNK     1       8.375  44.413  69.712  1.00  0.00           H  
HETATM   35  H   UNK     1       9.982  45.352  69.682  1.00  0.00           H  
HETATM   36  H   UNK     1       9.982  43.501  69.488  1.00  0.00           H  
CONECT    1    4    2   13                                            
CONECT    2    3    1   14   15                                       
CONECT    3    5    2   16   17                                       
CONECT    4    6    1   18                                            
CONECT    5    3    7   19   20                                       
CONECT    6    4    8   21   22                                       
CONECT    7    9    5   23   24                                       
CONECT    8    6   10   25   26                                       
CONECT    9   11    7   27   28                                       
CONECT   10   12    8   29   30                                       
CONECT   11    9   31   32   33                                       
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    2                                                      
CONECT   15    2                                                      
CONECT   16    3                                                      
CONECT   17    3                                                      
CONECT   18    4                                                      
CONECT   19    5                                                      
CONECT   20    5                                                      
CONECT   21    6                                                      
CONECT   22    6                                                      
CONECT   23    7                                                      
CONECT   24    7                                                      
CONECT   25    8                                                      
CONECT   26    8                                                      
CONECT   27    9                                                      
CONECT   28    9                                                      
CONECT   29   10                                                      
CONECT   30   10                                                      
CONECT   31   11                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-213 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      34.960  20.446  60.865  1.00  0.00           C  
HETATM    2  C   UNK     1      34.542  21.018  62.267  1.00  0.00           C  
HETATM    3  C   UNK     1      32.991  21.199  62.529  1.00  0.00           C  
HETATM    4  C   UNK     1      33.776  20.450  59.989  1.00  0.00           C  
HETATM    5  C   UNK     1      32.505  20.663  63.923  1.00  0.00           C  
HETATM    6  C   UNK     1      33.778  19.214  59.022  1.00  0.00           C  
HETATM    7  C   UNK     1      33.590  20.460  64.992  1.00  0.00           C  
HETATM    8  C   UNK     1      35.156  18.572  58.879  1.00  0.00           C  
HETATM    9  C   UNK     1      33.642  21.489  66.168  1.00  0.00           C  
HETATM   10  C   UNK     1      35.261  17.054  59.031  1.00  0.00           C  
HETATM   11  C   UNK     1      32.700  22.626  66.080  1.00  0.00           C  
HETATM   12  C   UNK     1      33.994  16.466  59.698  1.00  0.00           C  
HETATM   13  H   UNK     1      35.347  19.381  60.984  1.00  0.00           H  
HETATM   14  H   UNK     1      35.786  21.088  60.411  1.00  0.00           H  
HETATM   15  H   UNK     1      34.947  20.310  63.063  1.00  0.00           H  
HETATM   16  H   UNK     1      34.975  22.072  62.301  1.00  0.00           H  
HETATM   17  H   UNK     1      32.746  22.310  62.467  1.00  0.00           H  
HETATM   18  H   UNK     1      32.453  20.581  61.736  1.00  0.00           H  
HETATM   19  H   UNK     1      33.777  21.407  59.368  1.00  0.00           H  
HETATM   20  H   UNK     1      32.845  20.394  60.643  1.00  0.00           H  
HETATM   21  H   UNK     1      31.747  21.408  64.336  1.00  0.00           H  
HETATM   22  H   UNK     1      32.081  19.625  63.719  1.00  0.00           H  
HETATM   23  H   UNK     1      33.428  19.556  57.993  1.00  0.00           H  
HETATM   24  H   UNK     1      33.080  18.430  59.469  1.00  0.00           H  
HETATM   25  H   UNK     1      33.433  19.427  65.447  1.00  0.00           H  
HETATM   26  H   UNK     1      34.576  20.600  64.437  1.00  0.00           H  
HETATM   27  H   UNK     1      35.547  18.836  57.841  1.00  0.00           H  
HETATM   28  H   UNK     1      35.756  18.987  59.755  1.00  0.00           H  
HETATM   29  H   UNK     1      34.339  21.373  67.013  1.00  0.00           H  
HETATM   30  H   UNK     1      35.388  16.586  57.999  1.00  0.00           H  
HETATM   31  H   UNK     1      36.158  16.820  59.694  1.00  0.00           H  
HETATM   32  H   UNK     1      32.016  22.710  65.220  1.00  0.00           H  
HETATM   33  H   UNK     1      32.682  23.389  66.874  1.00  0.00           H  
HETATM   34  H   UNK     1      34.044  15.328  59.672  1.00  0.00           H  
HETATM   35  H   UNK     1      33.936  16.819  60.780  1.00  0.00           H  
HETATM   36  H   UNK     1      33.069  16.819  59.133  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9    7   11   29                                            
CONECT   10    8   12   30   31                                       
CONECT   11    9   32   33                                            
CONECT   12   10   34   35   36                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30   10                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   12                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-214 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      17.089  46.915  42.302  1.00  0.00           C  
HETATM    2  C   UNK     1      18.000  46.440  43.417  1.00  0.00           C  
HETATM    3  C   UNK     1      18.276  44.902  43.508  1.00  0.00           C  
HETATM    4  C   UNK     1      17.870  47.894  41.340  1.00  0.00           C  
HETATM    5  C   UNK     1      17.492  44.387  44.688  1.00  0.00           C  
HETATM    6  C   UNK     1      19.304  48.385  41.730  1.00  0.00           C  
HETATM    7  C   UNK     1      16.455  43.275  44.323  1.00  0.00           C  
HETATM    8  C   UNK     1      20.478  47.861  40.900  1.00  0.00           C  
HETATM    9  C   UNK     1      16.331  42.924  42.792  1.00  0.00           C  
HETATM   10  C   UNK     1      20.225  46.547  40.124  1.00  0.00           C  
HETATM   11  C   UNK     1      16.257  41.348  42.617  1.00  0.00           C  
HETATM   12  C   UNK     1      21.087  45.300  40.568  1.00  0.00           C  
HETATM   13  H   UNK     1      16.196  47.462  42.752  1.00  0.00           H  
HETATM   14  H   UNK     1      16.731  46.013  41.704  1.00  0.00           H  
HETATM   15  H   UNK     1      19.005  46.962  43.286  1.00  0.00           H  
HETATM   16  H   UNK     1      17.445  46.696  44.380  1.00  0.00           H  
HETATM   17  H   UNK     1      17.932  44.384  42.552  1.00  0.00           H  
HETATM   18  H   UNK     1      19.390  44.692  43.634  1.00  0.00           H  
HETATM   19  H   UNK     1      17.223  48.825  41.220  1.00  0.00           H  
HETATM   20  H   UNK     1      18.051  47.262  40.409  1.00  0.00           H  
HETATM   21  H   UNK     1      18.226  43.959  45.447  1.00  0.00           H  
HETATM   22  H   UNK     1      16.900  45.269  45.101  1.00  0.00           H  
HETATM   23  H   UNK     1      19.487  48.080  42.813  1.00  0.00           H  
HETATM   24  H   UNK     1      19.290  49.509  41.538  1.00  0.00           H  
HETATM   25  H   UNK     1      15.431  43.620  44.687  1.00  0.00           H  
HETATM   26  H   UNK     1      16.831  42.325  44.828  1.00  0.00           H  
HETATM   27  H   UNK     1      21.354  47.685  41.607  1.00  0.00           H  
HETATM   28  H   UNK     1      20.672  48.655  40.105  1.00  0.00           H  
HETATM   29  H   UNK     1      17.240  43.326  42.235  1.00  0.00           H  
HETATM   30  H   UNK     1      15.386  43.399  42.368  1.00  0.00           H  
HETATM   31  H   UNK     1      19.486  46.485  39.308  1.00  0.00           H  
HETATM   32  H   UNK     1      15.165  41.020  42.581  1.00  0.00           H  
HETATM   33  H   UNK     1      16.776  41.048  41.647  1.00  0.00           H  
HETATM   34  H   UNK     1      16.775  40.843  43.498  1.00  0.00           H  
HETATM   35  H   UNK     1      21.816  45.398  41.387  1.00  0.00           H  
HETATM   36  H   UNK     1      20.959  44.332  40.058  1.00  0.00           H  
CONECT    1    4    2   13   14                                       
CONECT    2    1    3   15   16                                       
CONECT    3    2    5   17   18                                       
CONECT    4    6    1   19   20                                       
CONECT    5    3    7   21   22                                       
CONECT    6    8    4   23   24                                       
CONECT    7    9    5   25   26                                       
CONECT    8   10    6   27   28                                       
CONECT    9   11    7   29   30                                       
CONECT   10   12    8   31                                            
CONECT   11    9   32   33   34                                       
CONECT   12   10   35   36                                            
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   11                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   12                                                      
CONECT   36   12                                                      
MASTER        0    0    0    0    0    0    0    0   36    0   36    0
END
COMPND    Dodecane-215 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1       8.241  13.515  28.017  1.00  0.00           C  
HETATM    2  C   UNK     1       7.837  14.824  27.273  1.00  0.00           C  
HETATM    3  C   UNK     1       7.273  14.324  25.898  1.00  0.00           C  
HETATM    4  C   UNK     1       9.656  13.623  28.643  1.00  0.00           C  
HETATM    5  C   UNK     1       7.187  12.744  25.751  1.00  0.00           C  
HETATM    6  C   UNK     1       9.847  12.763  29.881  1.00  0.00           C  
HETATM    7  C   UNK     1       5.807  12.259  25.329  1.00  0.00           C  
HETATM    8  C   UNK     1       8.636  11.786  30.126  1.00  0.00           C  
HETATM    9  C   UNK     1       5.227  10.988  25.946  1.00  0.00           C  
HETATM   10  C   UNK     1       9.121  10.372  30.435  1.00  0.00           C  
HETATM   11  C   UNK     1       6.337  10.179  26.663  1.00  0.00           C  
HETATM   12  C   UNK     1      10.617  10.273  30.709  1.00  0.00           C  
HETATM   13  H   UNK     1       7.485  13.313  28.846  1.00  0.00           H  
HETATM   14  H   UNK     1       8.253  12.664  27.258  1.00  0.00           H  
HETATM   15  H   UNK     1       8.744  15.497  27.117  1.00  0.00           H  
HETATM   16  H   UNK     1       7.080  15.444  27.857  1.00  0.00           H  
HETATM   17  H   UNK     1       7.949  14.721  25.070  1.00  0.00           H  
HETATM   18  H   UNK     1       6.203  14.712  25.828  1.00  0.00           H  
HETATM   19  H   UNK     1      10.420  13.302  27.860  1.00  0.00           H  
HETATM   20  H   UNK     1       9.793  14.707  28.967  1.00  0.00           H  
HETATM   21  H   UNK     1       7.446  12.271  26.755  1.00  0.00           H  
HETATM   22  H   UNK     1       7.920  12.437  24.934  1.00  0.00           H  
HETATM   23  H   UNK     1      10.796  12.144  29.754  1.00  0.00           H  
HETATM   24  H   UNK     1       9.919  13.459  30.781  1.00  0.00           H  
HETATM   25  H   UNK     1       5.076  13.103  25.561  1.00  0.00           H  
HETATM   26  H   UNK     1       5.948  11.980  24.233  1.00  0.00           H  
HETATM   27  H   UNK     1       8.021  12.170  31.006  1.00  0.00           H  
HETATM   28  H   UNK     1       8.003  11.752  29.178  1.00  0.00           H  
HETATM   29  H   UNK     1       4.423  11.272  26.703  1.00  0.00           H  
HETATM   30  H   UNK     1       4.779  10.347  25.118  1.00  0.00           H  
HETATM   31  H   UNK     1       8.563   9.995  31.355  1.00  0.00           H  
HETATM   32  H   UNK     1       8.915   9.743  29.507  1.00  0.00           H  
HETATM   33  H   UNK     1       6.138   9.064  26.534  1.00  0.00           H  
HETATM   34  H   UNK     1       7.350  10.439  26.208  1.00  0.00           H  
HETATM   35  H   UNK     1       6.340  10.439  27.773  1.00  0.00           H  
HETATM   36  H   UNK     1      10.922   9.176  30.765  1.00  0.00           H  
HETATM   37  H   UNK     1      11.191  10.785  29.868  1.00  0.00           H  
HETATM   38  H   UNK     1      10.856  10.784  31.699  1.00  0.00           H  
CONECT    1    2    4   13   14                                       
CONECT    2    3    1   15   16                                       
CONECT    3    5    2   17   18                                       
CONECT    4    1    6   19   20                                       
CONECT    5    7    3   21   22                                       
CONECT    6    4    8   23   24                                       
CONECT    7    5    9   25   26                                       
CONECT    8    6   10   27   28                                       
CONECT    9    7   11   29   30                                       
CONECT   10    8   12   31   32                                       
CONECT   11    9   33   34   35                                       
CONECT   12   10   36   37   38                                       
CONECT   13    1                                                      
CONECT   14    1                                                      
CONECT   15    2                                                      
CONECT   16    2                                                      
CONECT   17    3                                                      
CONECT   18    3                                                      
CONECT   19    4                                                      
CONECT   20    4                                                      
CONECT   21    5                                                      
CONECT   22    5                                                      
CONECT   23    6                                                      
CONECT   24    6                                                      
CONECT   25    7                                                      
CONECT   26    7                                                      
CONECT   27    8                                                      
CONECT   28    8                                                      
CONECT   29    9                                                      
CONECT   30    9                                                      
CONECT   31   10                                                      
CONECT   32   10                                                      
CONECT   33   11                                                      
CONECT   34   11                                                      
CONECT   35   11                                                      
CONECT   36   12                                                      
CONECT   37   12                                                      
CONECT   38   12                                                      
MASTER        0    0    0    0    0    0    0    0   38    0   38    0
END
COMPND    Dodecane-216 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  C   UNK     1      24.313  16.286  35.443  1.00  0.00           C  
HETATM    2  C   UNK     1      25.486  16.878  34.702  1.00  0.00           C  
HETATM    3  C   UNK     1      25.230  18.031  33.680  1.00  0.00           C  
HETATM    4  C   UNK     1      24.114  16.674  36.917  1.00  0.00           C  
HETATM    5  C   UNK     1      23.856  18.632  33.677  1.00  0.00           C  
HETATM    6  C   UNK     1      25.053  17.699  37.515  1.00  0.00           C  
HETATM    7  C   UNK     1      23.117  18.680  32.334  1.00  0.00           C  
HETATM    8  C   UNK     1      24.521  19.140  37.654  1.00  0.00           C  
HETATM    9  C   UNK     1      22.443  19.941  31.953  1.00  0.00           C  
HETATM   10  C   UNK     1      24.299  19.656  39.101  1.00  0.00           C  
HETATM   11  C   UNK     1      22.869  21.149  32.872  1.00  0.00           C  
HETATM   12  C   UNK     1      22.869  19.589  39.644  1.00  0.00           C  
HETATM   13  H   UNK     1      23.618  15.593  34.942  1.00  0.00           H  
HETATM   14  H   UNK     1      26.506  16.504  34.879  1.00  0.00           H  
HETATM   15  H   UNK     1      26.018  18.385  32.997  1.00  0.00           H  
HETATM   16  H   UNK     1      23.312  16.219  37.520  1.00  0.00           H  
HETATM   17  H   UNK     1      23.949  19.703  34.056  1.00  0.00           H  
HETATM   18  H   UNK     1      23.231  17.940  34.332  1.00  0.00           H  
HETATM   19  H   UNK     1      25.338  17.336  38.557  1.00  0.00           H  
HETATM   20  H   UNK     1      25.918  17.774  36.777  1.00  0.00           H  
HETATM   21  H   UNK     1      22.320  17.865  32.357  1.00  0.00           H  
HETATM   22  H   UNK     1      23.938  18.551  31.553  1.00  0.00           H  
HETATM   23  H   UNK     1      25.270  19.836  37.149  1.00  0.00           H  
HETATM   24  H   UNK     1      23.488  19.130  37.174  1.00  0.00           H  
HETATM   25  H   UNK     1      22.714  20.189  30.873  1.00  0.00           H  
HETATM   26  H   UNK     1      21.321  19.788  32.077  1.00  0.00           H  
HETATM   27  H   UNK     1      25.129  20.051  39.707  1.00  0.00           H  
HETATM   28  H   UNK     1      21.937  21.672  33.270  1.00  0.00           H  
HETATM   29  H   UNK     1      23.489  20.761  33.747  1.00  0.00           H  
HETATM   30  H   UNK     1      23.489  21.889  32.265  1.00  0.00           H  
HETATM   31  H   UNK     1      22.059  19.189  39.015  1.00  0.00           H  
HETATM   32  H   UNK     1      22.651  19.941  40.665  1.00  0.00           H  
CONECT    1    2    4   13                                            
CONECT    2    3    1   14                                            
CONECT    3    5    2   15                                            
CONECT    4    1    6   16                                            
CONECT    5    7    3   17   18                                       
CONECT    6    4    8   19   20                                       
CONECT    7    9    5   21   22                                       
CONECT    8    6   10   23   24                                       
CONECT    9    7   11   25   26                                       
CONECT   10    8   12   27                                            
CONECT   11    9   28   29   30                                       
CONECT   12   10   31   32                                            
CONECT   13    1                                                      
CONECT   14    2                                                      
CONECT   15    3                                                      
CONECT   16    4                                                      
CONECT   17    5                                                      
CONECT   18    5                                                      
CONECT   19    6                                                      
CONECT   20    6                                                      
CONECT   21    7                                                      
CONECT   22    7                                                      
CONECT   23    8                                                      
CONECT   24    8                                                      
CONECT   25    9                                                      
CONECT   26    9                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   11                                                      
CONECT   31   12                                                      
CONECT   32   12                                                      
MASTER        0    0    0    0    0    0    0    0   32    0   32    0
END
COMPND    TBP-1 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      33.838  41.992  47.641  1.00  0.00           P  
HETATM    2  O   UNK     1      32.372  41.832  47.828  1.00  0.00           O  
HETATM    3  O   UNK     1      34.174  42.790  46.282  1.00  0.00           O  
HETATM    4  O   UNK     1      34.100  43.076  48.769  1.00  0.00           O  
HETATM    5  O   UNK     1      34.726  40.626  47.894  1.00  0.00           O  
HETATM    6  C   UNK     1      33.060  43.594  49.600  1.00  0.00           C  
HETATM    7  C   UNK     1      34.479  44.155  46.266  1.00  0.00           C  
HETATM    8  C   UNK     1      35.759  40.333  46.983  1.00  0.00           C  
HETATM    9  C   UNK     1      33.079  45.092  49.522  1.00  0.00           C  
HETATM   10  C   UNK     1      33.997  45.713  50.540  1.00  0.00           C  
HETATM   11  C   UNK     1      36.962  39.881  47.821  1.00  0.00           C  
HETATM   12  C   UNK     1      38.193  40.685  47.952  1.00  0.00           C  
HETATM   13  C   UNK     1      33.129  44.754  45.614  1.00  0.00           C  
HETATM   14  C   UNK     1      32.038  43.707  45.206  1.00  0.00           C  
HETATM   15  C   UNK     1      30.723  44.401  45.239  1.00  0.00           C  
HETATM   16  C   UNK     1      33.251  46.762  51.432  1.00  0.00           C  
HETATM   17  C   UNK     1      39.332  40.051  47.179  1.00  0.00           C  
HETATM   18  H   UNK     1      32.051  43.204  49.239  1.00  0.00           H  
HETATM   19  H   UNK     1      33.223  43.260  50.678  1.00  0.00           H  
HETATM   20  H   UNK     1      35.391  44.374  45.620  1.00  0.00           H  
HETATM   21  H   UNK     1      34.747  44.592  47.285  1.00  0.00           H  
HETATM   22  H   UNK     1      36.026  41.262  46.379  1.00  0.00           H  
HETATM   23  H   UNK     1      35.442  39.524  46.245  1.00  0.00           H  
HETATM   24  H   UNK     1      33.427  45.399  48.481  1.00  0.00           H  
HETATM   25  H   UNK     1      32.022  45.463  49.738  1.00  0.00           H  
HETATM   26  H   UNK     1      34.417  44.891  51.209  1.00  0.00           H  
HETATM   27  H   UNK     1      34.833  46.253  49.982  1.00  0.00           H  
HETATM   28  H   UNK     1      36.569  39.731  48.881  1.00  0.00           H  
HETATM   29  H   UNK     1      37.335  38.984  47.224  1.00  0.00           H  
HETATM   30  H   UNK     1      38.480  40.754  49.053  1.00  0.00           H  
HETATM   31  H   UNK     1      37.997  41.726  47.529  1.00  0.00           H  
HETATM   32  H   UNK     1      33.422  45.335  44.678  1.00  0.00           H  
HETATM   33  H   UNK     1      32.652  45.393  46.429  1.00  0.00           H  
HETATM   34  H   UNK     1      32.038  42.837  45.942  1.00  0.00           H  
HETATM   35  H   UNK     1      32.248  43.291  44.166  1.00  0.00           H  
HETATM   36  H   UNK     1      29.886  43.628  45.261  1.00  0.00           H  
HETATM   37  H   UNK     1      30.662  45.054  46.172  1.00  0.00           H  
HETATM   38  H   UNK     1      30.615  45.053  44.311  1.00  0.00           H  
HETATM   39  H   UNK     1      32.125  46.626  51.317  1.00  0.00           H  
HETATM   40  H   UNK     1      33.542  46.608  52.523  1.00  0.00           H  
HETATM   41  H   UNK     1      33.542  47.814  51.105  1.00  0.00           H  
HETATM   42  H   UNK     1      39.245  38.915  47.238  1.00  0.00           H  
HETATM   43  H   UNK     1      39.280  40.380  46.089  1.00  0.00           H  
HETATM   44  H   UNK     1      40.326  40.380  47.630  1.00  0.00           H  
CONECT    1    3    2    5    4                                       
CONECT    2    1                                                      
CONECT    3    7    1                                                 
CONECT    4    1    6                                                 
CONECT    5    8    1                                                 
CONECT    6    4    9   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8   11    5   22   23                                       
CONECT    9    6   10   24   25                                       
CONECT   10    9   16   26   27                                       
CONECT   11    8   12   28   29                                       
CONECT   12   17   11   30   31                                       
CONECT   13   14    7   32   33                                       
CONECT   14   15   13   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    TBP-2 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1       5.867   4.176  25.416  1.00  0.00           P  
HETATM    2  O   UNK     1       6.269   4.610  24.040  1.00  0.00           O  
HETATM    3  O   UNK     1       6.994   3.215  25.990  1.00  0.00           O  
HETATM    4  O   UNK     1       5.989   5.489  26.172  1.00  0.00           O  
HETATM    5  O   UNK     1       4.510   3.409  25.279  1.00  0.00           O  
HETATM    6  C   UNK     1       4.971   6.112  26.977  1.00  0.00           C  
HETATM    7  C   UNK     1       7.729   3.348  27.170  1.00  0.00           C  
HETATM    8  C   UNK     1       4.459   2.069  25.695  1.00  0.00           C  
HETATM    9  C   UNK     1       5.227   5.356  28.274  1.00  0.00           C  
HETATM   10  C   UNK     1       3.953   4.652  28.740  1.00  0.00           C  
HETATM   11  C   UNK     1       4.337   1.073  24.497  1.00  0.00           C  
HETATM   12  C   UNK     1       5.394  -0.018  24.475  1.00  0.00           C  
HETATM   13  C   UNK     1       7.484   2.204  28.120  1.00  0.00           C  
HETATM   14  C   UNK     1       8.787   1.378  28.269  1.00  0.00           C  
HETATM   15  C   UNK     1       9.814   1.799  27.233  1.00  0.00           C  
HETATM   16  C   UNK     1       3.690   4.798  30.262  1.00  0.00           C  
HETATM   17  C   UNK     1       6.130  -0.002  25.867  1.00  0.00           C  
HETATM   18  H   UNK     1       5.140   7.234  27.092  1.00  0.00           H  
HETATM   19  H   UNK     1       3.909   6.056  26.569  1.00  0.00           H  
HETATM   20  H   UNK     1       8.839   3.379  26.911  1.00  0.00           H  
HETATM   21  H   UNK     1       7.397   4.309  27.685  1.00  0.00           H  
HETATM   22  H   UNK     1       3.556   1.932  26.377  1.00  0.00           H  
HETATM   23  H   UNK     1       5.435   1.838  26.238  1.00  0.00           H  
HETATM   24  H   UNK     1       6.044   4.579  28.101  1.00  0.00           H  
HETATM   25  H   UNK     1       5.555   6.096  29.076  1.00  0.00           H  
HETATM   26  H   UNK     1       3.068   5.097  28.176  1.00  0.00           H  
HETATM   27  H   UNK     1       4.086   3.540  28.526  1.00  0.00           H  
HETATM   28  H   UNK     1       4.420   1.669  23.529  1.00  0.00           H  
HETATM   29  H   UNK     1       3.332   0.548  24.613  1.00  0.00           H  
HETATM   30  H   UNK     1       4.902  -1.032  24.307  1.00  0.00           H  
HETATM   31  H   UNK     1       6.137   0.165  23.629  1.00  0.00           H  
HETATM   32  H   UNK     1       7.173   2.613  29.137  1.00  0.00           H  
HETATM   33  H   UNK     1       6.653   1.538  27.712  1.00  0.00           H  
HETATM   34  H   UNK     1       8.547   0.272  28.128  1.00  0.00           H  
HETATM   35  H   UNK     1       9.220   1.562  29.307  1.00  0.00           H  
HETATM   36  H   UNK     1      10.281   0.872  26.761  1.00  0.00           H  
HETATM   37  H   UNK     1       9.305   2.421  26.424  1.00  0.00           H  
HETATM   38  H   UNK     1      10.627   2.421  27.735  1.00  0.00           H  
HETATM   39  H   UNK     1       3.608   3.764  30.734  1.00  0.00           H  
HETATM   40  H   UNK     1       4.551   5.369  30.743  1.00  0.00           H  
HETATM   41  H   UNK     1       2.716   5.369  30.425  1.00  0.00           H  
HETATM   42  H   UNK     1       6.313  -1.073  26.212  1.00  0.00           H  
HETATM   43  H   UNK     1       7.128   0.539  25.763  1.00  0.00           H  
HETATM   44  H   UNK     1       5.482   0.538  26.633  1.00  0.00           H  
CONECT    1    2    5    3    4                                       
CONECT    2    1                                                      
CONECT    3    1    7                                                 
CONECT    4    1    6                                                 
CONECT    5    1    8                                                 
CONECT    6    4    9   18   19                                       
CONECT    7    3   13   20   21                                       
CONECT    8   11    5   22   23                                       
CONECT    9    6   10   24   25                                       
CONECT   10    9   16   26   27                                       
CONECT   11   12    8   28   29                                       
CONECT   12   11   17   30   31                                       
CONECT   13    7   14   32   33                                       
CONECT   14   15   13   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    TBP-3 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1       4.899  37.938  68.982  1.00  0.00           P  
HETATM    2  O   UNK     1       4.883  37.406  70.397  1.00  0.00           O  
HETATM    3  O   UNK     1       6.395  37.799  68.465  1.00  0.00           O  
HETATM    4  O   UNK     1       4.026  36.973  68.131  1.00  0.00           O  
HETATM    5  O   UNK     1       4.205  39.381  69.000  1.00  0.00           O  
HETATM    6  C   UNK     1       3.122  37.473  67.260  1.00  0.00           C  
HETATM    7  C   UNK     1       7.109  38.864  67.875  1.00  0.00           C  
HETATM    8  C   UNK     1       3.446  39.628  70.114  1.00  0.00           C  
HETATM    9  C   UNK     1       1.724  37.016  67.589  1.00  0.00           C  
HETATM   10  C   UNK     1       1.741  36.085  68.812  1.00  0.00           C  
HETATM   11  C   UNK     1       4.270  40.781  70.687  1.00  0.00           C  
HETATM   12  C   UNK     1       3.203  41.903  70.785  1.00  0.00           C  
HETATM   13  C   UNK     1       7.416  38.510  66.451  1.00  0.00           C  
HETATM   14  C   UNK     1       8.796  38.756  65.954  1.00  0.00           C  
HETATM   15  C   UNK     1       9.656  37.612  65.485  1.00  0.00           C  
HETATM   16  C   UNK     1       0.521  36.491  69.678  1.00  0.00           C  
HETATM   17  C   UNK     1       3.021  42.102  72.289  1.00  0.00           C  
HETATM   18  H   UNK     1       3.388  37.123  66.208  1.00  0.00           H  
HETATM   19  H   UNK     1       3.151  38.611  67.330  1.00  0.00           H  
HETATM   20  H   UNK     1       8.081  39.036  68.445  1.00  0.00           H  
HETATM   21  H   UNK     1       6.483  39.816  67.911  1.00  0.00           H  
HETATM   22  H   UNK     1       2.383  39.947  69.850  1.00  0.00           H  
HETATM   23  H   UNK     1       3.277  38.741  70.810  1.00  0.00           H  
HETATM   24  H   UNK     1       1.075  37.925  67.817  1.00  0.00           H  
HETATM   25  H   UNK     1       1.300  36.448  66.696  1.00  0.00           H  
HETATM   26  H   UNK     1       1.648  34.998  68.483  1.00  0.00           H  
HETATM   27  H   UNK     1       2.716  36.182  69.395  1.00  0.00           H  
HETATM   28  H   UNK     1       4.696  40.519  71.712  1.00  0.00           H  
HETATM   29  H   UNK     1       5.181  41.058  70.060  1.00  0.00           H  
HETATM   30  H   UNK     1       3.575  42.861  70.291  1.00  0.00           H  
HETATM   31  H   UNK     1       2.230  41.635  70.255  1.00  0.00           H  
HETATM   32  H   UNK     1       6.706  39.111  65.792  1.00  0.00           H  
HETATM   33  H   UNK     1       7.294  37.378  66.406  1.00  0.00           H  
HETATM   34  H   UNK     1       9.192  39.783  65.929  1.00  0.00           H  
HETATM   35  H   UNK     1       9.265  36.583  65.508  1.00  0.00           H  
HETATM   36  H   UNK     1      10.677  37.805  65.119  1.00  0.00           H  
HETATM   37  H   UNK     1      -0.008  35.554  70.054  1.00  0.00           H  
HETATM   38  H   UNK     1       0.875  37.110  70.568  1.00  0.00           H  
HETATM   39  H   UNK     1      -0.203  37.109  69.050  1.00  0.00           H  
HETATM   40  H   UNK     1       1.909  42.135  72.536  1.00  0.00           H  
HETATM   41  H   UNK     1       3.510  41.237  72.848  1.00  0.00           H  
HETATM   42  H   UNK     1       3.509  43.083  72.604  1.00  0.00           H  
CONECT    1    4    3    5    2                                       
CONECT    2    1                                                      
CONECT    3    7    1                                                 
CONECT    4    6    1                                                 
CONECT    5    1    8                                                 
CONECT    6    9    4   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8    5   11   22   23                                       
CONECT    9    6   10   24   25                                       
CONECT   10    9   16   26   27                                       
CONECT   11    8   12   28   29                                       
CONECT   12   11   17   30   31                                       
CONECT   13   14    7   32   33                                       
CONECT   14   15   13   34                                            
CONECT   15   14   35   36                                            
CONECT   16   10   37   38   39                                       
CONECT   17   12   40   41   42                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   15                                                      
CONECT   36   15                                                      
CONECT   37   16                                                      
CONECT   38   16                                                      
CONECT   39   16                                                      
CONECT   40   17                                                      
CONECT   41   17                                                      
CONECT   42   17                                                      
MASTER        0    0    0    0    0    0    0    0   42    0   42    0
END
COMPND    TBP-4 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      40.937  41.491  51.575  1.00  0.00           P  
HETATM    2  O   UNK     1      41.355  40.903  50.311  1.00  0.00           O  
HETATM    3  O   UNK     1      40.298  40.363  52.407  1.00  0.00           O  
HETATM    4  O   UNK     1      42.185  42.322  52.252  1.00  0.00           O  
HETATM    5  O   UNK     1      39.683  42.481  51.318  1.00  0.00           O  
HETATM    6  C   UNK     1      43.479  42.234  51.730  1.00  0.00           C  
HETATM    7  C   UNK     1      40.583  40.269  53.812  1.00  0.00           C  
HETATM    8  C   UNK     1      39.874  43.841  51.656  1.00  0.00           C  
HETATM    9  C   UNK     1      43.693  43.478  50.856  1.00  0.00           C  
HETATM   10  C   UNK     1      45.010  43.845  51.657  1.00  0.00           C  
HETATM   11  C   UNK     1      39.630  44.409  50.264  1.00  0.00           C  
HETATM   12  C   UNK     1      40.558  45.578  50.004  1.00  0.00           C  
HETATM   13  C   UNK     1      41.112  38.836  53.977  1.00  0.00           C  
HETATM   14  C   UNK     1      39.936  38.148  54.681  1.00  0.00           C  
HETATM   15  C   UNK     1      40.347  37.127  55.660  1.00  0.00           C  
HETATM   16  C   UNK     1      46.051  44.571  50.767  1.00  0.00           C  
HETATM   17  C   UNK     1      41.362  45.726  51.274  1.00  0.00           C  
HETATM   18  H   UNK     1      43.584  41.290  51.099  1.00  0.00           H  
HETATM   19  H   UNK     1      44.254  42.183  52.565  1.00  0.00           H  
HETATM   20  H   UNK     1      41.373  41.032  54.119  1.00  0.00           H  
HETATM   21  H   UNK     1      39.674  40.484  54.466  1.00  0.00           H  
HETATM   22  H   UNK     1      40.928  44.053  52.036  1.00  0.00           H  
HETATM   23  H   UNK     1      39.227  44.255  52.499  1.00  0.00           H  
HETATM   24  H   UNK     1      42.864  44.256  50.950  1.00  0.00           H  
HETATM   25  H   UNK     1      43.727  43.377  49.721  1.00  0.00           H  
HETATM   26  H   UNK     1      45.475  42.886  52.059  1.00  0.00           H  
HETATM   27  H   UNK     1      44.720  44.552  52.504  1.00  0.00           H  
HETATM   28  H   UNK     1      38.549  44.763  50.186  1.00  0.00           H  
HETATM   29  H   UNK     1      39.832  43.596  49.491  1.00  0.00           H  
HETATM   30  H   UNK     1      41.242  45.357  49.119  1.00  0.00           H  
HETATM   31  H   UNK     1      39.987  46.530  49.744  1.00  0.00           H  
HETATM   32  H   UNK     1      41.331  38.355  52.966  1.00  0.00           H  
HETATM   33  H   UNK     1      42.096  38.769  54.549  1.00  0.00           H  
HETATM   34  H   UNK     1      39.326  38.943  55.224  1.00  0.00           H  
HETATM   35  H   UNK     1      39.332  37.612  53.875  1.00  0.00           H  
HETATM   36  H   UNK     1      39.421  36.647  56.121  1.00  0.00           H  
HETATM   37  H   UNK     1      40.969  36.328  55.137  1.00  0.00           H  
HETATM   38  H   UNK     1      40.969  37.617  56.480  1.00  0.00           H  
HETATM   39  H   UNK     1      46.689  43.799  50.222  1.00  0.00           H  
HETATM   40  H   UNK     1      45.511  45.223  50.005  1.00  0.00           H  
HETATM   41  H   UNK     1      46.720  45.223  51.420  1.00  0.00           H  
HETATM   42  H   UNK     1      41.620  44.693  51.683  1.00  0.00           H  
HETATM   43  H   UNK     1      42.322  46.298  51.051  1.00  0.00           H  
HETATM   44  H   UNK     1      40.749  46.298  52.047  1.00  0.00           H  
CONECT    1    2    5    4    3                                       
CONECT    2    1                                                      
CONECT    3    1    7                                                 
CONECT    4    1    6                                                 
CONECT    5    1    8                                                 
CONECT    6    9    4   18   19                                       
CONECT    7    3   13   20   21                                       
CONECT    8   11    5   22   23                                       
CONECT    9   10    6   24   25                                       
CONECT   10   16    9   26   27                                       
CONECT   11   12    8   28   29                                       
CONECT   12   11   17   30   31                                       
CONECT   13    7   14   32   33                                       
CONECT   14   13   15   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    TBP-5 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      40.413   5.437  41.435  1.00  0.00           P  
HETATM    2  O   UNK     1      41.291   6.281  42.267  1.00  0.00           O  
HETATM    3  O   UNK     1      40.115   5.978  39.955  1.00  0.00           O  
HETATM    4  O   UNK     1      39.088   4.988  42.172  1.00  0.00           O  
HETATM    5  O   UNK     1      41.182   3.999  41.043  1.00  0.00           O  
HETATM    6  C   UNK     1      38.959   5.413  43.488  1.00  0.00           C  
HETATM    7  C   UNK     1      38.763   6.432  39.865  1.00  0.00           C  
HETATM    8  C   UNK     1      41.273   3.555  39.725  1.00  0.00           C  
HETATM    9  C   UNK     1      39.472   4.273  44.361  1.00  0.00           C  
HETATM   10  C   UNK     1      38.286   3.853  45.187  1.00  0.00           C  
HETATM   11  C   UNK     1      39.952   2.741  39.777  1.00  0.00           C  
HETATM   12  C   UNK     1      40.109   1.245  39.558  1.00  0.00           C  
HETATM   13  C   UNK     1      38.580   7.916  39.746  1.00  0.00           C  
HETATM   14  C   UNK     1      39.785   8.642  40.323  1.00  0.00           C  
HETATM   15  C   UNK     1      39.329   9.937  40.844  1.00  0.00           C  
HETATM   16  C   UNK     1      37.106   4.750  44.843  1.00  0.00           C  
HETATM   17  C   UNK     1      39.284   1.088  38.356  1.00  0.00           C  
HETATM   18  H   UNK     1      39.581   6.353  43.662  1.00  0.00           H  
HETATM   19  H   UNK     1      37.876   5.668  43.736  1.00  0.00           H  
HETATM   20  H   UNK     1      38.215   6.086  40.802  1.00  0.00           H  
HETATM   21  H   UNK     1      38.353   5.991  38.897  1.00  0.00           H  
HETATM   22  H   UNK     1      42.190   2.905  39.535  1.00  0.00           H  
HETATM   23  H   UNK     1      41.385   4.338  38.904  1.00  0.00           H  
HETATM   24  H   UNK     1      39.838   3.407  43.716  1.00  0.00           H  
HETATM   25  H   UNK     1      40.354   4.592  45.009  1.00  0.00           H  
HETATM   26  H   UNK     1      38.023   2.768  44.957  1.00  0.00           H  
HETATM   27  H   UNK     1      38.533   3.948  46.296  1.00  0.00           H  
HETATM   28  H   UNK     1      39.256   3.146  38.970  1.00  0.00           H  
HETATM   29  H   UNK     1      39.542   2.867  40.833  1.00  0.00           H  
HETATM   30  H   UNK     1      39.701   0.642  40.435  1.00  0.00           H  
HETATM   31  H   UNK     1      41.184   0.880  39.459  1.00  0.00           H  
HETATM   32  H   UNK     1      38.463   8.194  38.647  1.00  0.00           H  
HETATM   33  H   UNK     1      37.648   8.223  40.327  1.00  0.00           H  
HETATM   34  H   UNK     1      40.241   8.025  41.166  1.00  0.00           H  
HETATM   35  H   UNK     1      40.576   8.796  39.517  1.00  0.00           H  
HETATM   36  H   UNK     1      38.189   9.963  40.854  1.00  0.00           H  
HETATM   37  H   UNK     1      39.722  10.079  41.904  1.00  0.00           H  
HETATM   38  H   UNK     1      39.722  10.774  40.177  1.00  0.00           H  
HETATM   39  H   UNK     1      36.203   4.106  44.579  1.00  0.00           H  
HETATM   40  H   UNK     1      36.854   5.408  45.739  1.00  0.00           H  
HETATM   41  H   UNK     1      37.377   5.408  43.952  1.00  0.00           H  
HETATM   42  H   UNK     1      39.135  -0.021  38.139  1.00  0.00           H  
HETATM   43  H   UNK     1      38.270   1.582  38.524  1.00  0.00           H  
HETATM   44  H   UNK     1      39.805   1.582  37.470  1.00  0.00           H  
CONECT    1    3    5    4    2                                       
CONECT    2    1                                                      
CONECT    3    7    1                                                 
CONECT    4    1    6                                                 
CONECT    5    8    1                                                 
CONECT    6    4    9   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8   11    5   22   23                                       
CONECT    9    6   10   24   25                                       
CONECT   10    9   16   26   27                                       
CONECT   11   12    8   28   29                                       
CONECT   12   17   11   30   31                                       
CONECT   13    7   14   32   33                                       
CONECT   14   13   15   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    TBP-6 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1       3.771  12.961  63.033  1.00  0.00           P  
HETATM    2  O   UNK     1       4.193  12.044  64.152  1.00  0.00           O  
HETATM    3  O   UNK     1       3.086  14.214  63.713  1.00  0.00           O  
HETATM    4  O   UNK     1       2.731  12.203  62.092  1.00  0.00           O  
HETATM    5  O   UNK     1       5.114  13.306  62.174  1.00  0.00           O  
HETATM    6  C   UNK     1       2.521  10.812  62.379  1.00  0.00           C  
HETATM    7  C   UNK     1       1.691  14.230  63.630  1.00  0.00           C  
HETATM    8  C   UNK     1       5.212  13.032  60.814  1.00  0.00           C  
HETATM    9  C   UNK     1       3.073   9.999  61.231  1.00  0.00           C  
HETATM   10  C   UNK     1       1.866   9.057  61.294  1.00  0.00           C  
HETATM   11  C   UNK     1       6.083  14.097  60.091  1.00  0.00           C  
HETATM   12  C   UNK     1       6.509  15.139  61.152  1.00  0.00           C  
HETATM   13  C   UNK     1       1.144  15.581  63.163  1.00  0.00           C  
HETATM   14  C   UNK     1       2.224  16.637  63.415  1.00  0.00           C  
HETATM   15  C   UNK     1       1.885  17.839  64.217  1.00  0.00           C  
HETATM   16  C   UNK     1       2.338   7.623  61.289  1.00  0.00           C  
HETATM   17  C   UNK     1       5.735  16.405  60.915  1.00  0.00           C  
HETATM   18  H   UNK     1       1.405  10.608  62.495  1.00  0.00           H  
HETATM   19  H   UNK     1       3.048  10.529  63.350  1.00  0.00           H  
HETATM   20  H   UNK     1       1.262  13.999  64.661  1.00  0.00           H  
HETATM   21  H   UNK     1       1.382  13.447  62.861  1.00  0.00           H  
HETATM   22  H   UNK     1       4.167  13.035  60.358  1.00  0.00           H  
HETATM   23  H   UNK     1       5.703  12.012  60.683  1.00  0.00           H  
HETATM   24  H   UNK     1       4.068   9.492  61.459  1.00  0.00           H  
HETATM   25  H   UNK     1       3.348  10.511  60.249  1.00  0.00           H  
HETATM   26  H   UNK     1       1.277   9.259  62.249  1.00  0.00           H  
HETATM   27  H   UNK     1       1.198   9.238  60.388  1.00  0.00           H  
HETATM   28  H   UNK     1       7.005  13.603  59.637  1.00  0.00           H  
HETATM   29  H   UNK     1       5.498  14.594  59.249  1.00  0.00           H  
HETATM   30  H   UNK     1       6.284  14.740  62.195  1.00  0.00           H  
HETATM   31  H   UNK     1       7.628  15.345  61.070  1.00  0.00           H  
HETATM   32  H   UNK     1       0.202  15.841  63.751  1.00  0.00           H  
HETATM   33  H   UNK     1       0.877  15.540  62.056  1.00  0.00           H  
HETATM   34  H   UNK     1       3.238  16.507  63.006  1.00  0.00           H  
HETATM   35  H   UNK     1       0.869  17.962  64.622  1.00  0.00           H  
HETATM   36  H   UNK     1       2.651  18.608  64.406  1.00  0.00           H  
HETATM   37  H   UNK     1       1.437   6.926  61.287  1.00  0.00           H  
HETATM   38  H   UNK     1       2.968   7.434  60.358  1.00  0.00           H  
HETATM   39  H   UNK     1       2.968   7.428  62.219  1.00  0.00           H  
HETATM   40  H   UNK     1       4.618  16.181  60.957  1.00  0.00           H  
HETATM   41  H   UNK     1       5.999  17.169  61.719  1.00  0.00           H  
HETATM   42  H   UNK     1       5.999  16.826  59.889  1.00  0.00           H  
CONECT    1    4    5    3    2                                       
CONECT    2    1                                                      
CONECT    3    1    7                                                 
CONECT    4    6    1                                                 
CONECT    5    8    1                                                 
CONECT    6    9    4   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8   11    5   22   23                                       
CONECT    9   10    6   24   25                                       
CONECT   10    9   16   26   27                                       
CONECT   11    8   12   28   29                                       
CONECT   12   11   17   30   31                                       
CONECT   13   14    7   32   33                                       
CONECT   14   13   15   34                                            
CONECT   15   14   35   36                                            
CONECT   16   10   37   38   39                                       
CONECT   17   12   40   41   42                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   15                                                      
CONECT   36   15                                                      
CONECT   37   16                                                      
CONECT   38   16                                                      
CONECT   39   16                                                      
CONECT   40   17                                                      
CONECT   41   17                                                      
CONECT   42   17                                                      
MASTER        0    0    0    0    0    0    0    0   42    0   42    0
END
COMPND    TBP-7 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      23.751   6.107  48.882  1.00  0.00           P  
HETATM    2  O   UNK     1      22.854   5.648  50.038  1.00  0.00           O  
HETATM    3  O   UNK     1      24.647   7.384  49.323  1.00  0.00           O  
HETATM    4  O   UNK     1      22.755   6.363  47.660  1.00  0.00           O  
HETATM    5  O   UNK     1      24.696   4.873  48.311  1.00  0.00           O  
HETATM    6  C   UNK     1      22.846   5.536  46.491  1.00  0.00           C  
HETATM    7  C   UNK     1      24.701   8.622  48.707  1.00  0.00           C  
HETATM    8  C   UNK     1      24.771   3.699  49.102  1.00  0.00           C  
HETATM    9  C   UNK     1      23.047   6.191  45.135  1.00  0.00           C  
HETATM   10  C   UNK     1      24.406   5.973  44.369  1.00  0.00           C  
HETATM   11  C   UNK     1      23.821   2.806  48.252  1.00  0.00           C  
HETATM   12  C   UNK     1      24.731   1.706  47.657  1.00  0.00           C  
HETATM   13  C   UNK     1      25.796   8.633  47.639  1.00  0.00           C  
HETATM   14  C   UNK     1      26.801   9.676  47.968  1.00  0.00           C  
HETATM   15  C   UNK     1      28.184   9.098  48.218  1.00  0.00           C  
HETATM   16  C   UNK     1      25.340   5.103  45.196  1.00  0.00           C  
HETATM   17  C   UNK     1      26.187   1.896  48.154  1.00  0.00           C  
HETATM   18  H   UNK     1      21.879   4.935  46.432  1.00  0.00           H  
HETATM   19  H   UNK     1      23.807   4.944  46.652  1.00  0.00           H  
HETATM   20  H   UNK     1      24.929   9.421  49.487  1.00  0.00           H  
HETATM   21  H   UNK     1      23.697   8.835  48.212  1.00  0.00           H  
HETATM   22  H   UNK     1      24.378   3.864  50.160  1.00  0.00           H  
HETATM   23  H   UNK     1      25.817   3.284  49.286  1.00  0.00           H  
HETATM   24  H   UNK     1      22.927   7.315  45.288  1.00  0.00           H  
HETATM   25  H   UNK     1      22.276   5.678  44.470  1.00  0.00           H  
HETATM   26  H   UNK     1      24.198   5.462  43.371  1.00  0.00           H  
HETATM   27  H   UNK     1      24.899   6.985  44.190  1.00  0.00           H  
HETATM   28  H   UNK     1      23.335   3.417  47.421  1.00  0.00           H  
HETATM   29  H   UNK     1      22.973   2.369  48.876  1.00  0.00           H  
HETATM   30  H   UNK     1      24.709   1.772  46.520  1.00  0.00           H  
HETATM   31  H   UNK     1      24.351   0.685  47.993  1.00  0.00           H  
HETATM   32  H   UNK     1      25.332   8.860  46.622  1.00  0.00           H  
HETATM   33  H   UNK     1      26.305   7.613  47.606  1.00  0.00           H  
HETATM   34  H   UNK     1      26.864  10.410  47.098  1.00  0.00           H  
HETATM   35  H   UNK     1      26.464  10.190  48.928  1.00  0.00           H  
HETATM   36  H   UNK     1      28.128   7.959  48.208  1.00  0.00           H  
HETATM   37  H   UNK     1      28.897   9.450  47.400  1.00  0.00           H  
HETATM   38  H   UNK     1      28.566   9.450  49.232  1.00  0.00           H  
HETATM   39  H   UNK     1      25.113   4.004  44.995  1.00  0.00           H  
HETATM   40  H   UNK     1      26.421   5.326  44.909  1.00  0.00           H  
HETATM   41  H   UNK     1      25.186   5.326  46.303  1.00  0.00           H  
HETATM   42  H   UNK     1      26.669   0.876  48.319  1.00  0.00           H  
HETATM   43  H   UNK     1      26.782   2.475  47.374  1.00  0.00           H  
HETATM   44  H   UNK     1      26.181   2.475  49.136  1.00  0.00           H  
CONECT    1    4    5    3    2                                       
CONECT    2    1                                                      
CONECT    3    7    1                                                 
CONECT    4    6    1                                                 
CONECT    5    1    8                                                 
CONECT    6    9    4   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8   11    5   22   23                                       
CONECT    9   10    6   24   25                                       
CONECT   10    9   16   26   27                                       
CONECT   11   12    8   28   29                                       
CONECT   12   17   11   30   31                                       
CONECT   13   14    7   32   33                                       
CONECT   14   13   15   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    TBP-8 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1       0.755  25.491  46.951  1.00  0.00           P  
HETATM    2  O   UNK     1       0.236  24.779  48.135  1.00  0.00           O  
HETATM    3  O   UNK     1      -0.468  26.176  46.128  1.00  0.00           O  
HETATM    4  O   UNK     1       1.542  24.527  46.012  1.00  0.00           O  
HETATM    5  O   UNK     1       1.889  26.484  47.563  1.00  0.00           O  
HETATM    6  C   UNK     1       2.904  24.865  45.942  1.00  0.00           C  
HETATM    7  C   UNK     1      -0.739  27.519  46.370  1.00  0.00           C  
HETATM    8  C   UNK     1       2.077  26.520  48.966  1.00  0.00           C  
HETATM    9  C   UNK     1       3.230  25.091  44.406  1.00  0.00           C  
HETATM   10  C   UNK     1       4.137  23.894  44.046  1.00  0.00           C  
HETATM   11  C   UNK     1       3.457  25.916  49.148  1.00  0.00           C  
HETATM   12  C   UNK     1       3.369  24.846  50.255  1.00  0.00           C  
HETATM   13  C   UNK     1      -0.170  28.208  45.147  1.00  0.00           C  
HETATM   14  C   UNK     1       0.853  29.235  45.458  1.00  0.00           C  
HETATM   15  C   UNK     1       1.912  28.749  44.532  1.00  0.00           C  
HETATM   16  C   UNK     1       5.271  24.276  43.187  1.00  0.00           C  
HETATM   17  C   UNK     1       1.977  24.508  50.795  1.00  0.00           C  
HETATM   18  H   UNK     1       3.543  24.018  46.360  1.00  0.00           H  
HETATM   19  H   UNK     1       3.131  25.799  46.555  1.00  0.00           H  
HETATM   20  H   UNK     1      -0.220  27.877  47.320  1.00  0.00           H  
HETATM   21  H   UNK     1      -1.847  27.731  46.530  1.00  0.00           H  
HETATM   22  H   UNK     1       2.044  27.591  49.355  1.00  0.00           H  
HETATM   23  H   UNK     1       1.265  25.960  49.539  1.00  0.00           H  
HETATM   24  H   UNK     1       3.777  26.078  44.247  1.00  0.00           H  
HETATM   25  H   UNK     1       2.293  25.147  43.759  1.00  0.00           H  
HETATM   26  H   UNK     1       3.511  23.114  43.498  1.00  0.00           H  
HETATM   27  H   UNK     1       4.566  23.483  45.019  1.00  0.00           H  
HETATM   28  H   UNK     1       3.801  25.436  48.173  1.00  0.00           H  
HETATM   29  H   UNK     1       4.207  26.724  49.438  1.00  0.00           H  
HETATM   30  H   UNK     1       4.271  24.345  50.641  1.00  0.00           H  
HETATM   31  H   UNK     1      -1.027  28.712  44.588  1.00  0.00           H  
HETATM   32  H   UNK     1       0.345  27.405  44.524  1.00  0.00           H  
HETATM   33  H   UNK     1       1.182  29.201  46.549  1.00  0.00           H  
HETATM   34  H   UNK     1       0.531  30.321  45.329  1.00  0.00           H  
HETATM   35  H   UNK     1       1.919  27.609  44.526  1.00  0.00           H  
HETATM   36  H   UNK     1       1.702  29.133  43.479  1.00  0.00           H  
HETATM   37  H   UNK     1       2.927  29.132  44.881  1.00  0.00           H  
HETATM   38  H   UNK     1       5.786  23.337  42.797  1.00  0.00           H  
HETATM   39  H   UNK     1       4.890  24.893  42.308  1.00  0.00           H  
HETATM   40  H   UNK     1       6.014  24.893  43.792  1.00  0.00           H  
HETATM   41  H   UNK     1       1.090  25.022  50.393  1.00  0.00           H  
HETATM   42  H   UNK     1       1.863  23.750  51.586  1.00  0.00           H  
CONECT    1    4    3    5    2                                       
CONECT    2    1                                                      
CONECT    3    7    1                                                 
CONECT    4    6    1                                                 
CONECT    5    1    8                                                 
CONECT    6    9    4   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8    5   11   22   23                                       
CONECT    9   10    6   24   25                                       
CONECT   10   16    9   26   27                                       
CONECT   11    8   12   28   29                                       
CONECT   12   11   17   30                                            
CONECT   13   14    7   31   32                                       
CONECT   14   15   13   33   34                                       
CONECT   15   14   35   36   37                                       
CONECT   16   10   38   39   40                                       
CONECT   17   12   41   42                                            
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   13                                                      
CONECT   32   13                                                      
CONECT   33   14                                                      
CONECT   34   14                                                      
CONECT   35   15                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   16                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   17                                                      
CONECT   42   17                                                      
MASTER        0    0    0    0    0    0    0    0   42    0   42    0
END
COMPND    TBP-9 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      27.271  25.918  50.113  1.00  0.00           P  
HETATM    2  O   UNK     1      28.101  26.453  49.025  1.00  0.00           O  
HETATM    3  O   UNK     1      26.801  24.501  49.695  1.00  0.00           O  
HETATM    4  O   UNK     1      28.124  25.863  51.447  1.00  0.00           O  
HETATM    5  O   UNK     1      26.062  26.771  50.311  1.00  0.00           O  
HETATM    6  C   UNK     1      28.290  24.587  52.082  1.00  0.00           C  
HETATM    7  C   UNK     1      25.410  24.303  49.642  1.00  0.00           C  
HETATM    8  C   UNK     1      26.067  27.537  51.438  1.00  0.00           C  
HETATM    9  C   UNK     1      27.680  24.526  53.490  1.00  0.00           C  
HETATM   10  C   UNK     1      26.904  23.194  53.603  1.00  0.00           C  
HETATM   11  C   UNK     1      26.145  29.001  51.088  1.00  0.00           C  
HETATM   12  C   UNK     1      27.456  29.494  51.671  1.00  0.00           C  
HETATM   13  C   UNK     1      25.020  23.827  48.272  1.00  0.00           C  
HETATM   14  C   UNK     1      24.605  22.321  48.192  1.00  0.00           C  
HETATM   15  C   UNK     1      25.026  21.625  49.483  1.00  0.00           C  
HETATM   16  C   UNK     1      27.662  22.376  54.643  1.00  0.00           C  
HETATM   17  C   UNK     1      28.693  30.077  50.931  1.00  0.00           C  
HETATM   18  H   UNK     1      27.790  23.793  51.435  1.00  0.00           H  
HETATM   19  H   UNK     1      29.411  24.407  52.191  1.00  0.00           H  
HETATM   20  H   UNK     1      24.878  25.286  49.867  1.00  0.00           H  
HETATM   21  H   UNK     1      25.110  23.520  50.413  1.00  0.00           H  
HETATM   22  H   UNK     1      25.110  27.344  52.026  1.00  0.00           H  
HETATM   23  H   UNK     1      26.979  27.261  52.064  1.00  0.00           H  
HETATM   24  H   UNK     1      28.506  24.564  54.274  1.00  0.00           H  
HETATM   25  H   UNK     1      26.983  25.412  53.663  1.00  0.00           H  
HETATM   26  H   UNK     1      25.834  23.382  53.946  1.00  0.00           H  
HETATM   27  H   UNK     1      26.839  22.653  52.602  1.00  0.00           H  
HETATM   28  H   UNK     1      26.137  29.140  49.957  1.00  0.00           H  
HETATM   29  H   UNK     1      25.256  29.580  51.504  1.00  0.00           H  
HETATM   30  H   UNK     1      27.544  29.431  52.767  1.00  0.00           H  
HETATM   31  H   UNK     1      25.908  23.987  47.575  1.00  0.00           H  
HETATM   32  H   UNK     1      24.099  24.429  47.974  1.00  0.00           H  
HETATM   33  H   UNK     1      23.474  22.242  48.066  1.00  0.00           H  
HETATM   34  H   UNK     1      25.114  21.826  47.301  1.00  0.00           H  
HETATM   35  H   UNK     1      24.099  21.310  50.066  1.00  0.00           H  
HETATM   36  H   UNK     1      25.648  20.703  49.231  1.00  0.00           H  
HETATM   37  H   UNK     1      25.648  22.341  50.116  1.00  0.00           H  
HETATM   38  H   UNK     1      26.919  21.842  55.322  1.00  0.00           H  
HETATM   39  H   UNK     1      28.317  21.606  54.116  1.00  0.00           H  
HETATM   40  H   UNK     1      28.317  23.069  55.267  1.00  0.00           H  
HETATM   41  H   UNK     1      28.684  30.172  49.834  1.00  0.00           H  
HETATM   42  H   UNK     1      29.579  30.394  51.504  1.00  0.00           H  
CONECT    1    2    3    5    4                                       
CONECT    2    1                                                      
CONECT    3    7    1                                                 
CONECT    4    1    6                                                 
CONECT    5    1    8                                                 
CONECT    6    4    9   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8    5   11   22   23                                       
CONECT    9    6   10   24   25                                       
CONECT   10    9   16   26   27                                       
CONECT   11    8   12   28   29                                       
CONECT   12   17   11   30                                            
CONECT   13   14    7   31   32                                       
CONECT   14   13   15   33   34                                       
CONECT   15   14   35   36   37                                       
CONECT   16   10   38   39   40                                       
CONECT   17   12   41   42                                            
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   13                                                      
CONECT   32   13                                                      
CONECT   33   14                                                      
CONECT   34   14                                                      
CONECT   35   15                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   16                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   17                                                      
CONECT   42   17                                                      
MASTER        0    0    0    0    0    0    0    0   42    0   42    0
END
COMPND    TBP-10 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      11.043  20.086  42.715  1.00  0.00           P  
HETATM    2  O   UNK     1      10.031  20.903  41.962  1.00  0.00           O  
HETATM    3  O   UNK     1      10.735  20.116  44.346  1.00  0.00           O  
HETATM    4  O   UNK     1      11.010  18.649  41.997  1.00  0.00           O  
HETATM    5  O   UNK     1      12.578  20.645  42.533  1.00  0.00           O  
HETATM    6  C   UNK     1       9.666  18.280  41.675  1.00  0.00           C  
HETATM    7  C   UNK     1       9.648  20.805  44.982  1.00  0.00           C  
HETATM    8  C   UNK     1      13.369  19.806  41.709  1.00  0.00           C  
HETATM    9  C   UNK     1       9.205  17.091  42.514  1.00  0.00           C  
HETATM   10  C   UNK     1       8.091  17.489  43.530  1.00  0.00           C  
HETATM   11  C   UNK     1      14.447  19.356  42.700  1.00  0.00           C  
HETATM   12  C   UNK     1      14.549  17.847  42.856  1.00  0.00           C  
HETATM   13  C   UNK     1      10.169  22.106  45.557  1.00  0.00           C  
HETATM   14  C   UNK     1       9.661  23.504  45.039  1.00  0.00           C  
HETATM   15  C   UNK     1       8.529  23.525  43.936  1.00  0.00           C  
HETATM   16  C   UNK     1       8.849  17.443  44.870  1.00  0.00           C  
HETATM   17  C   UNK     1      15.971  17.277  42.976  1.00  0.00           C  
HETATM   18  H   UNK     1       8.978  19.166  41.876  1.00  0.00           H  
HETATM   19  H   UNK     1       9.626  17.983  40.575  1.00  0.00           H  
HETATM   20  H   UNK     1       8.831  21.023  44.218  1.00  0.00           H  
HETATM   21  H   UNK     1       9.213  20.159  45.815  1.00  0.00           H  
HETATM   22  H   UNK     1      12.769  18.922  41.313  1.00  0.00           H  
HETATM   23  H   UNK     1      13.775  20.314  40.773  1.00  0.00           H  
HETATM   24  H   UNK     1       8.798  16.285  41.818  1.00  0.00           H  
HETATM   25  H   UNK     1      10.102  16.710  43.106  1.00  0.00           H  
HETATM   26  H   UNK     1       7.690  18.535  43.316  1.00  0.00           H  
HETATM   27  H   UNK     1       7.175  16.812  43.496  1.00  0.00           H  
HETATM   28  H   UNK     1      15.454  19.748  42.338  1.00  0.00           H  
HETATM   29  H   UNK     1      14.154  19.774  43.719  1.00  0.00           H  
HETATM   30  H   UNK     1      13.658  17.201  42.881  1.00  0.00           H  
HETATM   31  H   UNK     1      10.923  22.073  46.359  1.00  0.00           H  
HETATM   32  H   UNK     1      10.083  24.441  45.435  1.00  0.00           H  
HETATM   33  H   UNK     1       8.247  22.456  43.660  1.00  0.00           H  
HETATM   34  H   UNK     1       7.613  24.068  44.342  1.00  0.00           H  
HETATM   35  H   UNK     1       8.913  24.068  43.009  1.00  0.00           H  
HETATM   36  H   UNK     1       9.021  16.357  45.172  1.00  0.00           H  
HETATM   37  H   UNK     1       9.854  17.969  44.756  1.00  0.00           H  
HETATM   38  H   UNK     1       8.234  17.969  45.672  1.00  0.00           H  
HETATM   39  H   UNK     1      16.840  17.953  42.947  1.00  0.00           H  
HETATM   40  H   UNK     1      16.122  16.192  43.092  1.00  0.00           H  
CONECT    1    2    4    5    3                                       
CONECT    2    1                                                      
CONECT    3    1    7                                                 
CONECT    4    6    1                                                 
CONECT    5    8    1                                                 
CONECT    6    4    9   18   19                                       
CONECT    7    3   13   20   21                                       
CONECT    8    5   11   22   23                                       
CONECT    9    6   10   24   25                                       
CONECT   10    9   16   26   27                                       
CONECT   11    8   12   28   29                                       
CONECT   12   11   17   30                                            
CONECT   13    7   14   31                                            
CONECT   14   15   13   32                                            
CONECT   15   14   33   34   35                                       
CONECT   16   10   36   37   38                                       
CONECT   17   12   39   40                                            
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   13                                                      
CONECT   32   14                                                      
CONECT   33   15                                                      
CONECT   34   15                                                      
CONECT   35   15                                                      
CONECT   36   16                                                      
CONECT   37   16                                                      
CONECT   38   16                                                      
CONECT   39   17                                                      
CONECT   40   17                                                      
MASTER        0    0    0    0    0    0    0    0   40    0   40    0
END
COMPND    TBP-11 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      20.809  33.994  23.544  1.00  0.00           P  
HETATM    2  O   UNK     1      20.763  32.816  22.602  1.00  0.00           O  
HETATM    3  O   UNK     1      20.108  35.242  22.825  1.00  0.00           O  
HETATM    4  O   UNK     1      22.378  34.416  23.510  1.00  0.00           O  
HETATM    5  O   UNK     1      20.221  33.353  24.924  1.00  0.00           O  
HETATM    6  C   UNK     1      22.890  35.695  23.199  1.00  0.00           C  
HETATM    7  C   UNK     1      18.973  35.769  23.444  1.00  0.00           C  
HETATM    8  C   UNK     1      21.054  33.364  26.034  1.00  0.00           C  
HETATM    9  C   UNK     1      23.685  36.316  24.352  1.00  0.00           C  
HETATM   10  C   UNK     1      25.098  36.487  23.942  1.00  0.00           C  
HETATM   11  C   UNK     1      21.391  31.918  26.285  1.00  0.00           C  
HETATM   12  C   UNK     1      21.080  31.519  27.688  1.00  0.00           C  
HETATM   13  C   UNK     1      17.752  35.665  22.597  1.00  0.00           C  
HETATM   14  C   UNK     1      16.647  34.784  23.145  1.00  0.00           C  
HETATM   15  C   UNK     1      15.946  34.162  21.916  1.00  0.00           C  
HETATM   16  C   UNK     1      25.768  35.459  24.862  1.00  0.00           C  
HETATM   17  C   UNK     1      22.216  31.207  28.561  1.00  0.00           C  
HETATM   18  H   UNK     1      23.576  35.602  22.293  1.00  0.00           H  
HETATM   19  H   UNK     1      22.002  36.378  22.990  1.00  0.00           H  
HETATM   20  H   UNK     1      19.162  36.869  23.676  1.00  0.00           H  
HETATM   21  H   UNK     1      18.786  35.163  24.391  1.00  0.00           H  
HETATM   22  H   UNK     1      22.000  33.964  25.818  1.00  0.00           H  
HETATM   23  H   UNK     1      20.557  33.850  26.937  1.00  0.00           H  
HETATM   24  H   UNK     1      23.240  37.331  24.617  1.00  0.00           H  
HETATM   25  H   UNK     1      23.634  35.630  25.261  1.00  0.00           H  
HETATM   26  H   UNK     1      25.253  36.235  22.841  1.00  0.00           H  
HETATM   27  H   UNK     1      25.500  37.550  24.036  1.00  0.00           H  
HETATM   28  H   UNK     1      20.785  31.267  25.572  1.00  0.00           H  
HETATM   29  H   UNK     1      22.509  31.777  26.113  1.00  0.00           H  
HETATM   30  H   UNK     1      20.042  31.462  28.052  1.00  0.00           H  
HETATM   31  H   UNK     1      18.064  35.247  21.583  1.00  0.00           H  
HETATM   32  H   UNK     1      17.317  36.717  22.548  1.00  0.00           H  
HETATM   33  H   UNK     1      15.908  35.407  23.749  1.00  0.00           H  
HETATM   34  H   UNK     1      17.060  33.981  23.840  1.00  0.00           H  
HETATM   35  H   UNK     1      15.987  33.025  21.989  1.00  0.00           H  
HETATM   36  H   UNK     1      14.858  34.501  21.887  1.00  0.00           H  
HETATM   37  H   UNK     1      16.475  34.501  20.964  1.00  0.00           H  
HETATM   38  H   UNK     1      24.967  34.854  25.403  1.00  0.00           H  
HETATM   39  H   UNK     1      26.417  34.759  24.239  1.00  0.00           H  
HETATM   40  H   UNK     1      26.417  36.000  25.627  1.00  0.00           H  
HETATM   41  H   UNK     1      23.244  31.272  28.171  1.00  0.00           H  
HETATM   42  H   UNK     1      22.041  30.907  29.606  1.00  0.00           H  
CONECT    1    2    3    4    5                                       
CONECT    2    1                                                      
CONECT    3    7    1                                                 
CONECT    4    6    1                                                 
CONECT    5    1    8                                                 
CONECT    6    4    9   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8    5   11   22   23                                       
CONECT    9    6   10   24   25                                       
CONECT   10    9   16   26   27                                       
CONECT   11    8   12   28   29                                       
CONECT   12   11   17   30                                            
CONECT   13   14    7   31   32                                       
CONECT   14   15   13   33   34                                       
CONECT   15   14   35   36   37                                       
CONECT   16   10   38   39   40                                       
CONECT   17   12   41   42                                            
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   13                                                      
CONECT   32   13                                                      
CONECT   33   14                                                      
CONECT   34   14                                                      
CONECT   35   15                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   16                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   17                                                      
CONECT   42   17                                                      
MASTER        0    0    0    0    0    0    0    0   42    0   42    0
END
COMPND    TBP-12 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1       7.822  24.472  48.602  1.00  0.00           P  
HETATM    2  O   UNK     1       8.700  25.572  48.187  1.00  0.00           O  
HETATM    3  O   UNK     1       6.740  25.205  49.563  1.00  0.00           O  
HETATM    4  O   UNK     1       7.195  23.650  47.298  1.00  0.00           O  
HETATM    5  O   UNK     1       8.677  23.621  49.709  1.00  0.00           O  
HETATM    6  C   UNK     1       5.830  23.461  47.237  1.00  0.00           C  
HETATM    7  C   UNK     1       6.647  24.850  50.907  1.00  0.00           C  
HETATM    8  C   UNK     1       8.753  22.258  49.408  1.00  0.00           C  
HETATM    9  C   UNK     1       5.680  21.995  46.879  1.00  0.00           C  
HETATM   10  C   UNK     1       6.886  21.266  46.287  1.00  0.00           C  
HETATM   11  C   UNK     1       8.367  21.625  50.695  1.00  0.00           C  
HETATM   12  C   UNK     1       9.365  20.549  50.940  1.00  0.00           C  
HETATM   13  C   UNK     1       7.056  26.102  51.669  1.00  0.00           C  
HETATM   14  C   UNK     1       8.193  25.502  52.592  1.00  0.00           C  
HETATM   15  C   UNK     1       7.864  24.018  52.982  1.00  0.00           C  
HETATM   16  C   UNK     1       7.388  20.211  47.273  1.00  0.00           C  
HETATM   17  C   UNK     1       8.817  19.139  51.279  1.00  0.00           C  
HETATM   18  H   UNK     1       5.365  24.124  46.434  1.00  0.00           H  
HETATM   19  H   UNK     1       5.305  23.732  48.211  1.00  0.00           H  
HETATM   20  H   UNK     1       5.579  24.551  51.170  1.00  0.00           H  
HETATM   21  H   UNK     1       7.306  23.956  51.163  1.00  0.00           H  
HETATM   22  H   UNK     1       8.024  21.979  48.577  1.00  0.00           H  
HETATM   23  H   UNK     1       9.777  21.932  49.028  1.00  0.00           H  
HETATM   24  H   UNK     1       4.833  21.918  46.121  1.00  0.00           H  
HETATM   25  H   UNK     1       5.503  21.478  47.880  1.00  0.00           H  
HETATM   26  H   UNK     1       6.580  20.759  45.313  1.00  0.00           H  
HETATM   27  H   UNK     1       7.718  22.018  46.084  1.00  0.00           H  
HETATM   28  H   UNK     1       8.398  22.392  51.538  1.00  0.00           H  
HETATM   29  H   UNK     1       7.307  21.209  50.654  1.00  0.00           H  
HETATM   30  H   UNK     1      10.448  20.746  50.882  1.00  0.00           H  
HETATM   31  H   UNK     1       7.459  26.909  50.972  1.00  0.00           H  
HETATM   32  H   UNK     1       6.210  26.622  52.228  1.00  0.00           H  
HETATM   33  H   UNK     1       9.185  25.531  52.031  1.00  0.00           H  
HETATM   34  H   UNK     1       8.261  26.126  53.544  1.00  0.00           H  
HETATM   35  H   UNK     1       6.734  23.877  53.019  1.00  0.00           H  
HETATM   36  H   UNK     1       8.310  23.314  52.205  1.00  0.00           H  
HETATM   37  H   UNK     1       8.310  23.787  54.005  1.00  0.00           H  
HETATM   38  H   UNK     1       6.499  19.690  47.759  1.00  0.00           H  
HETATM   39  H   UNK     1       8.021  19.443  46.717  1.00  0.00           H  
HETATM   40  H   UNK     1       8.021  20.714  48.077  1.00  0.00           H  
HETATM   41  H   UNK     1       7.730  18.969  51.330  1.00  0.00           H  
HETATM   42  H   UNK     1       9.514  18.308  51.468  1.00  0.00           H  
CONECT    1    4    2    3    5                                       
CONECT    2    1                                                      
CONECT    3    1    7                                                 
CONECT    4    6    1                                                 
CONECT    5    1    8                                                 
CONECT    6    9    4   18   19                                       
CONECT    7    3   13   20   21                                       
CONECT    8    5   11   22   23                                       
CONECT    9   10    6   24   25                                       
CONECT   10    9   16   26   27                                       
CONECT   11    8   12   28   29                                       
CONECT   12   11   17   30                                            
CONECT   13    7   14   31   32                                       
CONECT   14   13   15   33   34                                       
CONECT   15   14   35   36   37                                       
CONECT   16   10   38   39   40                                       
CONECT   17   12   41   42                                            
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   13                                                      
CONECT   32   13                                                      
CONECT   33   14                                                      
CONECT   34   14                                                      
CONECT   35   15                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   16                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   17                                                      
CONECT   42   17                                                      
MASTER        0    0    0    0    0    0    0    0   42    0   42    0
END
COMPND    TBP-13 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      21.363  36.597  27.565  1.00  0.00           P  
HETATM    2  O   UNK     1      20.791  36.229  26.290  1.00  0.00           O  
HETATM    3  O   UNK     1      20.326  36.023  28.700  1.00  0.00           O  
HETATM    4  O   UNK     1      21.649  38.196  27.522  1.00  0.00           O  
HETATM    5  O   UNK     1      22.764  35.912  27.706  1.00  0.00           O  
HETATM    6  C   UNK     1      20.617  39.037  28.015  1.00  0.00           C  
HETATM    7  C   UNK     1      19.110  35.552  28.180  1.00  0.00           C  
HETATM    8  C   UNK     1      22.995  34.980  28.749  1.00  0.00           C  
HETATM    9  C   UNK     1      20.375  39.957  26.821  1.00  0.00           C  
HETATM   10  C   UNK     1      18.970  39.676  26.372  1.00  0.00           C  
HETATM   11  C   UNK     1      22.970  35.669  30.168  1.00  0.00           C  
HETATM   12  C   UNK     1      24.196  35.121  30.974  1.00  0.00           C  
HETATM   13  C   UNK     1      17.931  36.045  28.960  1.00  0.00           C  
HETATM   14  C   UNK     1      17.098  34.891  29.563  1.00  0.00           C  
HETATM   15  C   UNK     1      17.313  35.067  31.104  1.00  0.00           C  
HETATM   16  C   UNK     1      18.070  38.775  27.185  1.00  0.00           C  
HETATM   17  C   UNK     1      24.067  34.009  31.927  1.00  0.00           C  
HETATM   18  H   UNK     1      20.961  39.624  28.930  1.00  0.00           H  
HETATM   19  H   UNK     1      19.689  38.476  28.365  1.00  0.00           H  
HETATM   20  H   UNK     1      19.010  35.906  27.101  1.00  0.00           H  
HETATM   21  H   UNK     1      19.120  34.414  28.245  1.00  0.00           H  
HETATM   22  H   UNK     1      22.185  34.179  28.713  1.00  0.00           H  
HETATM   23  H   UNK     1      24.029  34.524  28.594  1.00  0.00           H  
HETATM   24  H   UNK     1      21.114  39.726  25.984  1.00  0.00           H  
HETATM   25  H   UNK     1      20.517  41.054  27.098  1.00  0.00           H  
HETATM   26  H   UNK     1      18.592  40.131  25.442  1.00  0.00           H  
HETATM   27  H   UNK     1      23.053  36.800  30.053  1.00  0.00           H  
HETATM   28  H   UNK     1      21.995  35.439  30.711  1.00  0.00           H  
HETATM   29  H   UNK     1      25.184  35.583  30.823  1.00  0.00           H  
HETATM   30  H   UNK     1      18.305  36.709  29.808  1.00  0.00           H  
HETATM   31  H   UNK     1      17.258  36.622  28.243  1.00  0.00           H  
HETATM   32  H   UNK     1      15.996  34.994  29.289  1.00  0.00           H  
HETATM   33  H   UNK     1      17.411  33.864  29.181  1.00  0.00           H  
HETATM   34  H   UNK     1      17.382  34.042  31.598  1.00  0.00           H  
HETATM   35  H   UNK     1      18.279  35.644  31.289  1.00  0.00           H  
HETATM   36  H   UNK     1      16.435  35.644  31.547  1.00  0.00           H  
HETATM   37  H   UNK     1      18.444  38.318  28.116  1.00  0.00           H  
HETATM   38  H   UNK     1      17.041  38.574  26.848  1.00  0.00           H  
HETATM   39  H   UNK     1      23.087  33.535  32.091  1.00  0.00           H  
HETATM   40  H   UNK     1      24.952  33.651  32.477  1.00  0.00           H  
CONECT    1    2    4    5    3                                       
CONECT    2    1                                                      
CONECT    3    1    7                                                 
CONECT    4    1    6                                                 
CONECT    5    1    8                                                 
CONECT    6    9    4   18   19                                       
CONECT    7    3   13   20   21                                       
CONECT    8    5   11   22   23                                       
CONECT    9   10    6   24   25                                       
CONECT   10    9   16   26                                            
CONECT   11    8   12   27   28                                       
CONECT   12   11   17   29                                            
CONECT   13    7   14   30   31                                       
CONECT   14   13   15   32   33                                       
CONECT   15   14   34   35   36                                       
CONECT   16   10   37   38                                            
CONECT   17   12   39   40                                            
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   11                                                      
CONECT   28   11                                                      
CONECT   29   12                                                      
CONECT   30   13                                                      
CONECT   31   13                                                      
CONECT   32   14                                                      
CONECT   33   14                                                      
CONECT   34   15                                                      
CONECT   35   15                                                      
CONECT   36   15                                                      
CONECT   37   16                                                      
CONECT   38   16                                                      
CONECT   39   17                                                      
CONECT   40   17                                                      
MASTER        0    0    0    0    0    0    0    0   40    0   40    0
END
COMPND    TBP-14 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      18.430  10.335  67.747  1.00  0.00           P  
HETATM    2  O   UNK     1      17.463  10.281  68.920  1.00  0.00           O  
HETATM    3  O   UNK     1      18.392  11.907  67.356  1.00  0.00           O  
HETATM    4  O   UNK     1      17.523   9.400  66.788  1.00  0.00           O  
HETATM    5  O   UNK     1      19.850   9.931  68.192  1.00  0.00           O  
HETATM    6  C   UNK     1      17.157   9.819  65.471  1.00  0.00           C  
HETATM    7  C   UNK     1      19.585  12.698  67.249  1.00  0.00           C  
HETATM    8  C   UNK     1      20.355   8.677  67.848  1.00  0.00           C  
HETATM    9  C   UNK     1      17.474   8.555  64.697  1.00  0.00           C  
HETATM   10  C   UNK     1      16.181   7.918  64.109  1.00  0.00           C  
HETATM   11  C   UNK     1      20.678   7.858  69.106  1.00  0.00           C  
HETATM   12  C   UNK     1      22.206   8.144  69.150  1.00  0.00           C  
HETATM   13  C   UNK     1      19.687  13.425  65.916  1.00  0.00           C  
HETATM   14  C   UNK     1      18.365  13.378  65.129  1.00  0.00           C  
HETATM   15  C   UNK     1      18.107  14.848  64.901  1.00  0.00           C  
HETATM   16  C   UNK     1      16.391   8.187  62.680  1.00  0.00           C  
HETATM   17  C   UNK     1      22.602   8.686  67.808  1.00  0.00           C  
HETATM   18  H   UNK     1      17.786  10.701  65.118  1.00  0.00           H  
HETATM   19  H   UNK     1      16.084  10.191  65.365  1.00  0.00           H  
HETATM   20  H   UNK     1      20.489  12.012  67.361  1.00  0.00           H  
HETATM   21  H   UNK     1      19.552  13.487  68.071  1.00  0.00           H  
HETATM   22  H   UNK     1      19.579   8.119  67.227  1.00  0.00           H  
HETATM   23  H   UNK     1      21.314   8.821  67.248  1.00  0.00           H  
HETATM   24  H   UNK     1      17.974   7.805  65.396  1.00  0.00           H  
HETATM   25  H   UNK     1      18.170   8.823  63.835  1.00  0.00           H  
HETATM   26  H   UNK     1      15.241   8.431  64.502  1.00  0.00           H  
HETATM   27  H   UNK     1      16.023   6.821  64.373  1.00  0.00           H  
HETATM   28  H   UNK     1      20.136   8.249  70.029  1.00  0.00           H  
HETATM   29  H   UNK     1      20.371   6.760  69.085  1.00  0.00           H  
HETATM   30  H   UNK     1      22.776   7.181  69.365  1.00  0.00           H  
HETATM   31  H   UNK     1      22.450   8.894  69.973  1.00  0.00           H  
HETATM   32  H   UNK     1      20.504  12.934  65.291  1.00  0.00           H  
HETATM   33  H   UNK     1      19.930  14.518  66.130  1.00  0.00           H  
HETATM   34  H   UNK     1      17.531  12.898  65.740  1.00  0.00           H  
HETATM   35  H   UNK     1      18.411  12.758  64.173  1.00  0.00           H  
HETATM   36  H   UNK     1      16.983  15.037  64.872  1.00  0.00           H  
HETATM   37  H   UNK     1      18.571  15.451  65.749  1.00  0.00           H  
HETATM   38  H   UNK     1      18.571  15.166  63.910  1.00  0.00           H  
HETATM   39  H   UNK     1      15.381   8.285  62.159  1.00  0.00           H  
HETATM   40  H   UNK     1      16.977   9.157  62.558  1.00  0.00           H  
HETATM   41  H   UNK     1      16.977   7.327  62.214  1.00  0.00           H  
HETATM   42  H   UNK     1      21.666   8.929  67.204  1.00  0.00           H  
HETATM   43  H   UNK     1      23.221   9.633  67.948  1.00  0.00           H  
HETATM   44  H   UNK     1      23.220   7.906  67.252  1.00  0.00           H  
CONECT    1    4    3    5    2                                       
CONECT    2    1                                                      
CONECT    3    7    1                                                 
CONECT    4    6    1                                                 
CONECT    5    1    8                                                 
CONECT    6    9    4   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8    5   11   22   23                                       
CONECT    9   10    6   24   25                                       
CONECT   10   16    9   26   27                                       
CONECT   11    8   12   28   29                                       
CONECT   12   17   11   30   31                                       
CONECT   13   14    7   32   33                                       
CONECT   14   15   13   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    TBP-15 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1       3.575  26.751  22.769  1.00  0.00           P  
HETATM    2  O   UNK     1       2.508  27.206  21.830  1.00  0.00           O  
HETATM    3  O   UNK     1       3.464  27.666  24.083  1.00  0.00           O  
HETATM    4  O   UNK     1       4.948  27.128  21.949  1.00  0.00           O  
HETATM    5  O   UNK     1       3.444  25.166  23.121  1.00  0.00           O  
HETATM    6  C   UNK     1       5.942  27.734  22.706  1.00  0.00           C  
HETATM    7  C   UNK     1       2.935  27.062  25.252  1.00  0.00           C  
HETATM    8  C   UNK     1       4.413  24.246  22.679  1.00  0.00           C  
HETATM    9  C   UNK     1       6.994  26.636  22.958  1.00  0.00           C  
HETATM   10  C   UNK     1       7.570  26.260  24.276  1.00  0.00           C  
HETATM   11  C   UNK     1       4.902  23.602  23.976  1.00  0.00           C  
HETATM   12  C   UNK     1       4.587  22.080  24.019  1.00  0.00           C  
HETATM   13  C   UNK     1       2.055  28.001  26.086  1.00  0.00           C  
HETATM   14  C   UNK     1       2.766  28.007  27.481  1.00  0.00           C  
HETATM   15  C   UNK     1       3.712  26.867  27.702  1.00  0.00           C  
HETATM   16  C   UNK     1       9.058  26.647  24.057  1.00  0.00           C  
HETATM   17  C   UNK     1       5.621  21.340  24.890  1.00  0.00           C  
HETATM   18  H   UNK     1       6.403  28.605  22.134  1.00  0.00           H  
HETATM   19  H   UNK     1       5.531  28.158  23.681  1.00  0.00           H  
HETATM   20  H   UNK     1       2.307  26.163  24.940  1.00  0.00           H  
HETATM   21  H   UNK     1       3.821  26.767  25.905  1.00  0.00           H  
HETATM   22  H   UNK     1       3.951  23.468  21.986  1.00  0.00           H  
HETATM   23  H   UNK     1       5.250  24.734  22.079  1.00  0.00           H  
HETATM   24  H   UNK     1       6.529  25.678  22.551  1.00  0.00           H  
HETATM   25  H   UNK     1       7.906  27.128  22.482  1.00  0.00           H  
HETATM   26  H   UNK     1       7.101  26.858  25.126  1.00  0.00           H  
HETATM   27  H   UNK     1       7.401  25.173  24.576  1.00  0.00           H  
HETATM   28  H   UNK     1       6.030  23.748  24.057  1.00  0.00           H  
HETATM   29  H   UNK     1       4.361  24.101  24.846  1.00  0.00           H  
HETATM   30  H   UNK     1       3.547  21.924  24.459  1.00  0.00           H  
HETATM   31  H   UNK     1       4.632  21.663  22.959  1.00  0.00           H  
HETATM   32  H   UNK     1       2.032  29.048  25.635  1.00  0.00           H  
HETATM   33  H   UNK     1       0.967  27.667  26.139  1.00  0.00           H  
HETATM   34  H   UNK     1       3.353  28.980  27.577  1.00  0.00           H  
HETATM   35  H   UNK     1       1.944  27.902  28.263  1.00  0.00           H  
HETATM   36  H   UNK     1       3.119  25.911  27.888  1.00  0.00           H  
HETATM   37  H   UNK     1       4.369  26.733  26.780  1.00  0.00           H  
HETATM   38  H   UNK     1       4.368  27.088  28.608  1.00  0.00           H  
HETATM   39  H   UNK     1       9.687  25.701  23.965  1.00  0.00           H  
HETATM   40  H   UNK     1       9.153  27.262  23.102  1.00  0.00           H  
HETATM   41  H   UNK     1       9.425  27.261  24.944  1.00  0.00           H  
HETATM   42  H   UNK     1       5.482  20.215  24.773  1.00  0.00           H  
HETATM   43  H   UNK     1       6.673  21.629  24.558  1.00  0.00           H  
HETATM   44  H   UNK     1       5.473  21.629  25.983  1.00  0.00           H  
CONECT    1    2    4    5    3                                       
CONECT    2    1                                                      
CONECT    3    1    7                                                 
CONECT    4    6    1                                                 
CONECT    5    8    1                                                 
CONECT    6    4    9   18   19                                       
CONECT    7    3   13   20   21                                       
CONECT    8    5   11   22   23                                       
CONECT    9    6   10   24   25                                       
CONECT   10    9   16   26   27                                       
CONECT   11    8   12   28   29                                       
CONECT   12   11   17   30   31                                       
CONECT   13    7   14   32   33                                       
CONECT   14   13   15   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    TBP-16 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      23.455   9.735  60.060  1.00  0.00           P  
HETATM    2  O   UNK     1      22.424   9.675  61.104  1.00  0.00           O  
HETATM    3  O   UNK     1      23.588   8.309  59.160  1.00  0.00           O  
HETATM    4  O   UNK     1      24.818  10.015  60.808  1.00  0.00           O  
HETATM    5  O   UNK     1      23.038  10.993  59.128  1.00  0.00           O  
HETATM    6  C   UNK     1      26.059   9.394  60.589  1.00  0.00           C  
HETATM    7  C   UNK     1      23.291   8.478  57.787  1.00  0.00           C  
HETATM    8  C   UNK     1      23.934  12.009  58.758  1.00  0.00           C  
HETATM    9  C   UNK     1      27.160  10.480  60.321  1.00  0.00           C  
HETATM   10  C   UNK     1      26.541  11.816  60.584  1.00  0.00           C  
HETATM   11  C   UNK     1      23.402  12.780  57.563  1.00  0.00           C  
HETATM   12  C   UNK     1      24.193  12.787  56.225  1.00  0.00           C  
HETATM   13  C   UNK     1      24.711   8.480  57.244  1.00  0.00           C  
HETATM   14  C   UNK     1      24.791   7.334  56.299  1.00  0.00           C  
HETATM   15  C   UNK     1      26.054   6.601  56.489  1.00  0.00           C  
HETATM   16  C   UNK     1      27.180  12.587  61.756  1.00  0.00           C  
HETATM   17  C   UNK     1      25.584  12.312  56.099  1.00  0.00           C  
HETATM   18  H   UNK     1      25.982   8.703  59.686  1.00  0.00           H  
HETATM   19  H   UNK     1      26.345   8.790  61.513  1.00  0.00           H  
HETATM   20  H   UNK     1      22.752   9.462  57.582  1.00  0.00           H  
HETATM   21  H   UNK     1      22.590   7.702  57.334  1.00  0.00           H  
HETATM   22  H   UNK     1      24.939  11.543  58.486  1.00  0.00           H  
HETATM   23  H   UNK     1      24.058  12.728  59.634  1.00  0.00           H  
HETATM   24  H   UNK     1      27.511  10.420  59.238  1.00  0.00           H  
HETATM   25  H   UNK     1      28.063  10.314  60.996  1.00  0.00           H  
HETATM   26  H   UNK     1      26.643  12.449  59.642  1.00  0.00           H  
HETATM   27  H   UNK     1      25.455  11.623  60.872  1.00  0.00           H  
HETATM   28  H   UNK     1      23.301  13.867  57.891  1.00  0.00           H  
HETATM   29  H   UNK     1      22.445  12.220  57.297  1.00  0.00           H  
HETATM   30  H   UNK     1      23.688  13.167  55.323  1.00  0.00           H  
HETATM   31  H   UNK     1      25.460   8.345  58.093  1.00  0.00           H  
HETATM   32  H   UNK     1      24.960   9.465  56.727  1.00  0.00           H  
HETATM   33  H   UNK     1      24.740   7.725  55.230  1.00  0.00           H  
HETATM   34  H   UNK     1      23.919   6.628  56.500  1.00  0.00           H  
HETATM   35  H   UNK     1      25.851   5.480  56.458  1.00  0.00           H  
HETATM   36  H   UNK     1      26.782   6.878  55.657  1.00  0.00           H  
HETATM   37  H   UNK     1      26.506   6.878  57.498  1.00  0.00           H  
HETATM   38  H   UNK     1      26.359  13.022  62.417  1.00  0.00           H  
HETATM   39  H   UNK     1      27.826  11.877  62.370  1.00  0.00           H  
HETATM   40  H   UNK     1      27.826  13.432  61.347  1.00  0.00           H  
HETATM   41  H   UNK     1      26.117  11.925  56.983  1.00  0.00           H  
HETATM   42  H   UNK     1      26.091  12.343  55.121  1.00  0.00           H  
CONECT    1    5    3    4    2                                       
CONECT    2    1                                                      
CONECT    3    7    1                                                 
CONECT    4    1    6                                                 
CONECT    5    8    1                                                 
CONECT    6    9    4   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8   11    5   22   23                                       
CONECT    9   10    6   24   25                                       
CONECT   10    9   16   26   27                                       
CONECT   11   12    8   28   29                                       
CONECT   12   17   11   30                                            
CONECT   13   14    7   31   32                                       
CONECT   14   15   13   33   34                                       
CONECT   15   14   35   36   37                                       
CONECT   16   10   38   39   40                                       
CONECT   17   12   41   42                                            
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   13                                                      
CONECT   32   13                                                      
CONECT   33   14                                                      
CONECT   34   14                                                      
CONECT   35   15                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   16                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   17                                                      
CONECT   42   17                                                      
MASTER        0    0    0    0    0    0    0    0   42    0   42    0
END
COMPND    TBP-17 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1       4.528  31.857  23.231  1.00  0.00           P  
HETATM    2  O   UNK     1       4.657  31.919  21.727  1.00  0.00           O  
HETATM    3  O   UNK     1       5.791  30.968  23.740  1.00  0.00           O  
HETATM    4  O   UNK     1       4.457  33.326  23.964  1.00  0.00           O  
HETATM    5  O   UNK     1       3.235  30.947  23.660  1.00  0.00           O  
HETATM    6  C   UNK     1       3.489  33.478  24.984  1.00  0.00           C  
HETATM    7  C   UNK     1       6.805  31.421  24.634  1.00  0.00           C  
HETATM    8  C   UNK     1       2.118  30.518  22.932  1.00  0.00           C  
HETATM    9  C   UNK     1       4.559  33.568  26.039  1.00  0.00           C  
HETATM   10  C   UNK     1       4.338  32.791  27.317  1.00  0.00           C  
HETATM   11  C   UNK     1       1.611  31.772  22.275  1.00  0.00           C  
HETATM   12  C   UNK     1       0.174  31.612  22.643  1.00  0.00           C  
HETATM   13  C   UNK     1       6.658  30.816  26.014  1.00  0.00           C  
HETATM   14  C   UNK     1       7.974  30.342  26.691  1.00  0.00           C  
HETATM   15  C   UNK     1       8.158  31.104  28.011  1.00  0.00           C  
HETATM   16  C   UNK     1       3.685  31.406  27.206  1.00  0.00           C  
HETATM   17  C   UNK     1       0.290  30.299  23.411  1.00  0.00           C  
HETATM   18  H   UNK     1       2.861  34.424  24.884  1.00  0.00           H  
HETATM   19  H   UNK     1       2.656  32.707  25.091  1.00  0.00           H  
HETATM   20  H   UNK     1       7.823  31.131  24.212  1.00  0.00           H  
HETATM   21  H   UNK     1       6.705  32.552  24.735  1.00  0.00           H  
HETATM   22  H   UNK     1       2.599  29.536  22.610  1.00  0.00           H  
HETATM   23  H   UNK     1       5.531  33.194  25.574  1.00  0.00           H  
HETATM   24  H   UNK     1       4.566  34.663  26.358  1.00  0.00           H  
HETATM   25  H   UNK     1       4.636  33.205  28.293  1.00  0.00           H  
HETATM   26  H   UNK     1       1.774  31.769  21.147  1.00  0.00           H  
HETATM   27  H   UNK     1       2.110  32.747  22.592  1.00  0.00           H  
HETATM   28  H   UNK     1      -0.200  32.464  23.302  1.00  0.00           H  
HETATM   29  H   UNK     1      -0.565  31.617  21.776  1.00  0.00           H  
HETATM   30  H   UNK     1       6.180  31.600  26.690  1.00  0.00           H  
HETATM   31  H   UNK     1       6.027  29.876  25.873  1.00  0.00           H  
HETATM   32  H   UNK     1       7.914  29.223  26.901  1.00  0.00           H  
HETATM   33  H   UNK     1       8.858  30.546  26.001  1.00  0.00           H  
HETATM   34  H   UNK     1       7.137  31.358  28.450  1.00  0.00           H  
HETATM   35  H   UNK     1       8.737  30.455  28.747  1.00  0.00           H  
HETATM   36  H   UNK     1       8.737  32.067  27.815  1.00  0.00           H  
HETATM   37  H   UNK     1       3.394  31.011  26.220  1.00  0.00           H  
HETATM   38  H   UNK     1       3.506  30.808  28.114  1.00  0.00           H  
HETATM   39  H   UNK     1       0.056  30.349  24.526  1.00  0.00           H  
HETATM   40  H   UNK     1      -0.332  29.365  23.208  1.00  0.00           H  
CONECT    1    2    5    3    4                                       
CONECT    2    1                                                      
CONECT    3    1    7                                                 
CONECT    4    1    6                                                 
CONECT    5    8    1                                                 
CONECT    6    4    9   18   19                                       
CONECT    7    3   13   20   21                                       
CONECT    8   11   17    5   22                                       
CONECT    9    6   10   23   24                                       
CONECT   10    9   16   25                                            
CONECT   11   12    8   26   27                                       
CONECT   12   11   17   28   29                                       
CONECT   13    7   14   30   31                                       
CONECT   14   13   15   32   33                                       
CONECT   15   14   34   35   36                                       
CONECT   16   10   37   38                                            
CONECT   17   12    8   39   40                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    9                                                      
CONECT   24    9                                                      
CONECT   25   10                                                      
CONECT   26   11                                                      
CONECT   27   11                                                      
CONECT   28   12                                                      
CONECT   29   12                                                      
CONECT   30   13                                                      
CONECT   31   13                                                      
CONECT   32   14                                                      
CONECT   33   14                                                      
CONECT   34   15                                                      
CONECT   35   15                                                      
CONECT   36   15                                                      
CONECT   37   16                                                      
CONECT   38   16                                                      
CONECT   39   17                                                      
CONECT   40   17                                                      
MASTER        0    0    0    0    0    0    0    0   40    0   40    0
END
COMPND    TBP-18 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      32.023   6.090  62.497  1.00  0.00           P  
HETATM    2  O   UNK     1      33.052   7.074  62.195  1.00  0.00           O  
HETATM    3  O   UNK     1      31.566   6.225  63.998  1.00  0.00           O  
HETATM    4  O   UNK     1      32.529   4.538  62.377  1.00  0.00           O  
HETATM    5  O   UNK     1      30.735   6.473  61.696  1.00  0.00           O  
HETATM    6  C   UNK     1      33.869   4.448  62.084  1.00  0.00           C  
HETATM    7  C   UNK     1      32.534   6.828  64.786  1.00  0.00           C  
HETATM    8  C   UNK     1      30.938   7.515  60.735  1.00  0.00           C  
HETATM    9  C   UNK     1      33.865   3.689  60.816  1.00  0.00           C  
HETATM   10  C   UNK     1      32.532   2.960  60.729  1.00  0.00           C  
HETATM   11  C   UNK     1      31.376   6.722  59.551  1.00  0.00           C  
HETATM   12  C   UNK     1      30.871   7.421  58.334  1.00  0.00           C  
HETATM   13  C   UNK     1      32.827   5.818  65.847  1.00  0.00           C  
HETATM   14  C   UNK     1      34.366   5.665  66.072  1.00  0.00           C  
HETATM   15  C   UNK     1      35.186   6.089  64.883  1.00  0.00           C  
HETATM   16  C   UNK     1      32.808   1.524  60.331  1.00  0.00           C  
HETATM   17  C   UNK     1      29.625   6.576  58.041  1.00  0.00           C  
HETATM   18  H   UNK     1      34.433   3.886  62.899  1.00  0.00           H  
HETATM   19  H   UNK     1      34.388   5.460  62.007  1.00  0.00           H  
HETATM   20  H   UNK     1      33.469   7.054  64.174  1.00  0.00           H  
HETATM   21  H   UNK     1      32.187   7.824  65.217  1.00  0.00           H  
HETATM   22  H   UNK     1      31.745   8.245  61.072  1.00  0.00           H  
HETATM   23  H   UNK     1      30.024   8.171  60.551  1.00  0.00           H  
HETATM   24  H   UNK     1      34.722   2.937  60.810  1.00  0.00           H  
HETATM   25  H   UNK     1      34.002   4.388  59.927  1.00  0.00           H  
HETATM   26  H   UNK     1      31.870   3.458  59.945  1.00  0.00           H  
HETATM   27  H   UNK     1      31.994   2.996  61.733  1.00  0.00           H  
HETATM   28  H   UNK     1      30.941   5.670  59.604  1.00  0.00           H  
HETATM   29  H   UNK     1      32.512   6.636  59.522  1.00  0.00           H  
HETATM   30  H   UNK     1      31.622   7.378  57.478  1.00  0.00           H  
HETATM   31  H   UNK     1      30.675   8.536  58.467  1.00  0.00           H  
HETATM   32  H   UNK     1      32.340   6.151  66.823  1.00  0.00           H  
HETATM   33  H   UNK     1      32.410   4.811  65.513  1.00  0.00           H  
HETATM   34  H   UNK     1      34.593   4.571  66.295  1.00  0.00           H  
HETATM   35  H   UNK     1      34.650   6.349  66.939  1.00  0.00           H  
HETATM   36  H   UNK     1      35.566   5.165  64.333  1.00  0.00           H  
HETATM   37  H   UNK     1      34.541   6.712  64.179  1.00  0.00           H  
HETATM   38  H   UNK     1      36.074   6.712  65.236  1.00  0.00           H  
HETATM   39  H   UNK     1      31.821   0.974  60.179  1.00  0.00           H  
HETATM   40  H   UNK     1      33.406   1.507  59.360  1.00  0.00           H  
HETATM   41  H   UNK     1      33.406   1.010  61.155  1.00  0.00           H  
HETATM   42  H   UNK     1      29.893   5.470  58.104  1.00  0.00           H  
HETATM   43  H   UNK     1      28.815   6.815  58.807  1.00  0.00           H  
HETATM   44  H   UNK     1      29.242   6.815  56.994  1.00  0.00           H  
CONECT    1    5    2    4    3                                       
CONECT    2    1                                                      
CONECT    3    1    7                                                 
CONECT    4    6    1                                                 
CONECT    5    8    1                                                 
CONECT    6    9    4   18   19                                       
CONECT    7    3   13   20   21                                       
CONECT    8   11    5   22   23                                       
CONECT    9   10    6   24   25                                       
CONECT   10   16    9   26   27                                       
CONECT   11   12    8   28   29                                       
CONECT   12   17   11   30   31                                       
CONECT   13    7   14   32   33                                       
CONECT   14   15   13   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    TBP-19 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      16.069  14.416  70.064  1.00  0.00           P  
HETATM    2  O   UNK     1      15.138  14.974  71.119  1.00  0.00           O  
HETATM    3  O   UNK     1      15.073  13.669  69.097  1.00  0.00           O  
HETATM    4  O   UNK     1      16.865  15.558  69.294  1.00  0.00           O  
HETATM    5  O   UNK     1      16.858  13.192  70.770  1.00  0.00           O  
HETATM    6  C   UNK     1      16.778  15.751  67.966  1.00  0.00           C  
HETATM    7  C   UNK     1      15.138  12.361  68.743  1.00  0.00           C  
HETATM    8  C   UNK     1      18.091  13.170  71.434  1.00  0.00           C  
HETATM    9  C   UNK     1      16.211  17.177  67.752  1.00  0.00           C  
HETATM   10  C   UNK     1      14.898  17.038  66.972  1.00  0.00           C  
HETATM   11  C   UNK     1      18.339  14.580  71.929  1.00  0.00           C  
HETATM   12  C   UNK     1      19.664  15.078  71.464  1.00  0.00           C  
HETATM   13  C   UNK     1      15.367  12.503  67.220  1.00  0.00           C  
HETATM   14  C   UNK     1      14.338  11.610  66.490  1.00  0.00           C  
HETATM   15  C   UNK     1      13.808  10.825  67.742  1.00  0.00           C  
HETATM   16  C   UNK     1      14.751  15.621  66.542  1.00  0.00           C  
HETATM   17  C   UNK     1      19.491  16.466  70.812  1.00  0.00           C  
HETATM   18  H   UNK     1      16.079  14.978  67.503  1.00  0.00           H  
HETATM   19  H   UNK     1      17.799  15.639  67.471  1.00  0.00           H  
HETATM   20  H   UNK     1      14.166  11.812  68.975  1.00  0.00           H  
HETATM   21  H   UNK     1      15.932  11.754  69.292  1.00  0.00           H  
HETATM   22  H   UNK     1      18.051  12.446  72.314  1.00  0.00           H  
HETATM   23  H   UNK     1      18.927  12.824  70.741  1.00  0.00           H  
HETATM   24  H   UNK     1      16.953  17.806  67.157  1.00  0.00           H  
HETATM   25  H   UNK     1      16.032  17.693  68.753  1.00  0.00           H  
HETATM   26  H   UNK     1      14.920  17.717  66.057  1.00  0.00           H  
HETATM   27  H   UNK     1      14.018  17.339  67.632  1.00  0.00           H  
HETATM   28  H   UNK     1      17.520  15.266  71.530  1.00  0.00           H  
HETATM   29  H   UNK     1      18.330  14.574  73.069  1.00  0.00           H  
HETATM   30  H   UNK     1      20.097  14.351  70.701  1.00  0.00           H  
HETATM   31  H   UNK     1      20.372  15.161  72.354  1.00  0.00           H  
HETATM   32  H   UNK     1      16.424  12.168  66.957  1.00  0.00           H  
HETATM   33  H   UNK     1      15.238  13.590  66.904  1.00  0.00           H  
HETATM   34  H   UNK     1      13.520  12.220  65.983  1.00  0.00           H  
HETATM   35  H   UNK     1      14.744  10.975  65.635  1.00  0.00           H  
HETATM   36  H   UNK     1      12.668  10.828  67.738  1.00  0.00           H  
HETATM   37  H   UNK     1      14.185   9.750  67.705  1.00  0.00           H  
HETATM   38  H   UNK     1      14.185  11.328  68.693  1.00  0.00           H  
HETATM   39  H   UNK     1      13.644  15.360  66.462  1.00  0.00           H  
HETATM   40  H   UNK     1      15.249  15.479  65.526  1.00  0.00           H  
HETATM   41  H   UNK     1      15.249  14.939  67.307  1.00  0.00           H  
HETATM   42  H   UNK     1      18.381  16.700  70.702  1.00  0.00           H  
HETATM   43  H   UNK     1      19.983  17.258  71.469  1.00  0.00           H  
HETATM   44  H   UNK     1      19.983  16.466  69.784  1.00  0.00           H  
CONECT    1    3    4    5    2                                       
CONECT    2    1                                                      
CONECT    3    7    1                                                 
CONECT    4    6    1                                                 
CONECT    5    1    8                                                 
CONECT    6    9    4   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8    5   11   22   23                                       
CONECT    9   10    6   24   25                                       
CONECT   10   16    9   26   27                                       
CONECT   11    8   12   28   29                                       
CONECT   12   17   11   30   31                                       
CONECT   13   14    7   32   33                                       
CONECT   14   13   15   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    TBP-20 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      37.120  18.545  42.033  1.00  0.00           P  
HETATM    2  O   UNK     1      36.307  19.704  41.630  1.00  0.00           O  
HETATM    3  O   UNK     1      38.565  18.536  41.265  1.00  0.00           O  
HETATM    4  O   UNK     1      36.314  17.230  41.934  1.00  0.00           O  
HETATM    5  O   UNK     1      37.489  18.646  43.552  1.00  0.00           O  
HETATM    6  C   UNK     1      35.147  17.351  41.223  1.00  0.00           C  
HETATM    7  C   UNK     1      39.061  17.324  40.652  1.00  0.00           C  
HETATM    8  C   UNK     1      36.898  17.768  44.526  1.00  0.00           C  
HETATM    9  C   UNK     1      35.126  16.678  39.890  1.00  0.00           C  
HETATM   10  C   UNK     1      36.118  15.614  40.117  1.00  0.00           C  
HETATM   11  C   UNK     1      37.928  17.194  45.462  1.00  0.00           C  
HETATM   12  C   UNK     1      39.175  18.072  45.722  1.00  0.00           C  
HETATM   13  C   UNK     1      39.366  17.507  39.187  1.00  0.00           C  
HETATM   14  C   UNK     1      38.564  18.418  38.212  1.00  0.00           C  
HETATM   15  C   UNK     1      39.559  19.411  37.600  1.00  0.00           C  
HETATM   16  C   UNK     1      35.453  14.224  39.883  1.00  0.00           C  
HETATM   17  C   UNK     1      40.490  17.644  45.064  1.00  0.00           C  
HETATM   18  H   UNK     1      34.950  18.461  41.058  1.00  0.00           H  
HETATM   19  H   UNK     1      34.349  16.827  41.847  1.00  0.00           H  
HETATM   20  H   UNK     1      38.273  16.507  40.763  1.00  0.00           H  
HETATM   21  H   UNK     1      40.032  17.039  41.177  1.00  0.00           H  
HETATM   22  H   UNK     1      36.133  18.353  45.135  1.00  0.00           H  
HETATM   23  H   UNK     1      36.406  16.903  43.969  1.00  0.00           H  
HETATM   24  H   UNK     1      35.449  17.385  39.056  1.00  0.00           H  
HETATM   25  H   UNK     1      34.100  16.311  39.557  1.00  0.00           H  
HETATM   26  H   UNK     1      36.503  15.676  41.188  1.00  0.00           H  
HETATM   27  H   UNK     1      36.988  15.746  39.392  1.00  0.00           H  
HETATM   28  H   UNK     1      37.420  17.004  46.465  1.00  0.00           H  
HETATM   29  H   UNK     1      38.317  16.252  44.950  1.00  0.00           H  
HETATM   30  H   UNK     1      39.120  18.971  46.356  1.00  0.00           H  
HETATM   31  H   UNK     1      39.318  16.462  38.734  1.00  0.00           H  
HETATM   32  H   UNK     1      40.343  18.090  39.254  1.00  0.00           H  
HETATM   33  H   UNK     1      37.751  18.980  38.780  1.00  0.00           H  
HETATM   34  H   UNK     1      38.059  17.797  37.399  1.00  0.00           H  
HETATM   35  H   UNK     1      40.399  18.838  37.084  1.00  0.00           H  
HETATM   36  H   UNK     1      39.022  20.066  36.837  1.00  0.00           H  
HETATM   37  H   UNK     1      39.997  20.066  38.424  1.00  0.00           H  
HETATM   38  H   UNK     1      34.319  14.337  39.902  1.00  0.00           H  
HETATM   39  H   UNK     1      35.777  13.813  38.870  1.00  0.00           H  
HETATM   40  H   UNK     1      35.777  13.505  40.706  1.00  0.00           H  
HETATM   41  H   UNK     1      40.521  16.741  44.434  1.00  0.00           H  
HETATM   42  H   UNK     1      41.403  18.239  45.221  1.00  0.00           H  
CONECT    1    3    2    4    5                                       
CONECT    2    1                                                      
CONECT    3    7    1                                                 
CONECT    4    6    1                                                 
CONECT    5    1    8                                                 
CONECT    6    9    4   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8    5   11   22   23                                       
CONECT    9   10    6   24   25                                       
CONECT   10   16    9   26   27                                       
CONECT   11    8   12   28   29                                       
CONECT   12   17   11   30                                            
CONECT   13   14    7   31   32                                       
CONECT   14   15   13   33   34                                       
CONECT   15   14   35   36   37                                       
CONECT   16   10   38   39   40                                       
CONECT   17   12   41   42                                            
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   13                                                      
CONECT   32   13                                                      
CONECT   33   14                                                      
CONECT   34   14                                                      
CONECT   35   15                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   16                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   17                                                      
CONECT   42   17                                                      
MASTER        0    0    0    0    0    0    0    0   42    0   42    0
END
COMPND    TBP-21 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      45.625  10.452  71.710  1.00  0.00           P  
HETATM    2  O   UNK     1      44.802  11.012  72.821  1.00  0.00           O  
HETATM    3  O   UNK     1      45.339   8.903  71.345  1.00  0.00           O  
HETATM    4  O   UNK     1      45.555  11.370  70.390  1.00  0.00           O  
HETATM    5  O   UNK     1      47.154  10.502  72.325  1.00  0.00           O  
HETATM    6  C   UNK     1      44.754  12.594  70.447  1.00  0.00           C  
HETATM    7  C   UNK     1      44.386   8.184  72.188  1.00  0.00           C  
HETATM    8  C   UNK     1      48.062  11.224  71.549  1.00  0.00           C  
HETATM    9  C   UNK     1      45.833  13.740  70.238  1.00  0.00           C  
HETATM   10  C   UNK     1      45.760  14.609  68.931  1.00  0.00           C  
HETATM   11  C   UNK     1      48.389  12.524  72.307  1.00  0.00           C  
HETATM   12  C   UNK     1      49.906  12.650  72.771  1.00  0.00           C  
HETATM   13  C   UNK     1      42.968   8.314  71.612  1.00  0.00           C  
HETATM   14  C   UNK     1      42.302   6.985  71.170  1.00  0.00           C  
HETATM   15  C   UNK     1      43.161   5.767  71.618  1.00  0.00           C  
HETATM   16  C   UNK     1      45.550  16.104  69.175  1.00  0.00           C  
HETATM   17  C   UNK     1      50.571  13.878  72.043  1.00  0.00           C  
HETATM   18  H   UNK     1      44.237  12.699  71.457  1.00  0.00           H  
HETATM   19  H   UNK     1      43.918  12.620  69.672  1.00  0.00           H  
HETATM   20  H   UNK     1      44.676   7.082  72.230  1.00  0.00           H  
HETATM   21  H   UNK     1      44.406   8.630  73.237  1.00  0.00           H  
HETATM   22  H   UNK     1      47.599  11.470  70.537  1.00  0.00           H  
HETATM   23  H   UNK     1      49.009  10.615  71.370  1.00  0.00           H  
HETATM   24  H   UNK     1      46.859  13.243  70.255  1.00  0.00           H  
HETATM   25  H   UNK     1      45.621  14.481  71.078  1.00  0.00           H  
HETATM   26  H   UNK     1      44.894  14.226  68.297  1.00  0.00           H  
HETATM   27  H   UNK     1      46.771  14.504  68.415  1.00  0.00           H  
HETATM   28  H   UNK     1      48.151  13.405  71.623  1.00  0.00           H  
HETATM   29  H   UNK     1      47.758  12.516  73.256  1.00  0.00           H  
HETATM   30  H   UNK     1      50.469  11.696  72.499  1.00  0.00           H  
HETATM   31  H   UNK     1      49.950  12.804  73.900  1.00  0.00           H  
HETATM   32  H   UNK     1      43.020   9.001  70.704  1.00  0.00           H  
HETATM   33  H   UNK     1      42.322   8.721  72.459  1.00  0.00           H  
HETATM   34  H   UNK     1      41.268   6.908  71.642  1.00  0.00           H  
HETATM   35  H   UNK     1      42.217   6.977  70.033  1.00  0.00           H  
HETATM   36  H   UNK     1      42.475   4.913  71.932  1.00  0.00           H  
HETATM   37  H   UNK     1      43.819   5.427  70.751  1.00  0.00           H  
HETATM   38  H   UNK     1      43.818   6.070  72.498  1.00  0.00           H  
HETATM   39  H   UNK     1      44.433  16.330  69.212  1.00  0.00           H  
HETATM   40  H   UNK     1      46.030  16.398  70.166  1.00  0.00           H  
HETATM   41  H   UNK     1      46.030  16.698  68.329  1.00  0.00           H  
HETATM   42  H   UNK     1      49.757  14.565  71.636  1.00  0.00           H  
HETATM   43  H   UNK     1      51.218  14.454  72.784  1.00  0.00           H  
HETATM   44  H   UNK     1      51.218  13.505  71.182  1.00  0.00           H  
CONECT    1    4    3    5    2                                       
CONECT    2    1                                                      
CONECT    3    1    7                                                 
CONECT    4    6    1                                                 
CONECT    5    8    1                                                 
CONECT    6    9    4   18   19                                       
CONECT    7    3   13   20   21                                       
CONECT    8   11    5   22   23                                       
CONECT    9   10    6   24   25                                       
CONECT   10   16    9   26   27                                       
CONECT   11    8   12   28   29                                       
CONECT   12   17   11   30   31                                       
CONECT   13   14    7   32   33                                       
CONECT   14   13   15   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    TBP-22 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      22.058   0.876  51.310  1.00  0.00           P  
HETATM    2  O   UNK     1      23.273   0.586  50.546  1.00  0.00           O  
HETATM    3  O   UNK     1      21.625   2.322  50.815  1.00  0.00           O  
HETATM    4  O   UNK     1      22.473   0.778  52.849  1.00  0.00           O  
HETATM    5  O   UNK     1      20.975  -0.301  51.090  1.00  0.00           O  
HETATM    6  C   UNK     1      23.790   0.641  53.200  1.00  0.00           C  
HETATM    7  C   UNK     1      21.316   3.362  51.641  1.00  0.00           C  
HETATM    8  C   UNK     1      20.707  -1.148  52.167  1.00  0.00           C  
HETATM    9  C   UNK     1      24.489   1.868  53.599  1.00  0.00           C  
HETATM   10  C   UNK     1      25.392   2.336  52.453  1.00  0.00           C  
HETATM   11  C   UNK     1      20.569  -2.599  51.741  1.00  0.00           C  
HETATM   12  C   UNK     1      21.519  -3.586  52.404  1.00  0.00           C  
HETATM   13  C   UNK     1      20.260   2.914  52.630  1.00  0.00           C  
HETATM   14  C   UNK     1      19.029   3.695  52.284  1.00  0.00           C  
HETATM   15  C   UNK     1      19.368   4.855  51.312  1.00  0.00           C  
HETATM   16  C   UNK     1      26.624   1.919  53.157  1.00  0.00           C  
HETATM   17  C   UNK     1      22.781  -3.787  51.453  1.00  0.00           C  
HETATM   18  H   UNK     1      23.843  -0.088  54.075  1.00  0.00           H  
HETATM   19  H   UNK     1      24.320   0.284  52.256  1.00  0.00           H  
HETATM   20  H   UNK     1      22.251   3.693  52.204  1.00  0.00           H  
HETATM   21  H   UNK     1      20.919   4.236  51.025  1.00  0.00           H  
HETATM   22  H   UNK     1      21.561  -1.067  52.918  1.00  0.00           H  
HETATM   23  H   UNK     1      19.716  -0.825  52.627  1.00  0.00           H  
HETATM   24  H   UNK     1      25.124   1.661  54.522  1.00  0.00           H  
HETATM   25  H   UNK     1      23.726   2.680  53.837  1.00  0.00           H  
HETATM   26  H   UNK     1      25.337   3.459  52.260  1.00  0.00           H  
HETATM   27  H   UNK     1      25.197   1.941  51.401  1.00  0.00           H  
HETATM   28  H   UNK     1      19.504  -2.930  51.975  1.00  0.00           H  
HETATM   29  H   UNK     1      20.833  -2.618  50.632  1.00  0.00           H  
HETATM   30  H   UNK     1      20.990  -4.584  52.558  1.00  0.00           H  
HETATM   31  H   UNK     1      21.853  -3.187  53.418  1.00  0.00           H  
HETATM   32  H   UNK     1      20.065   1.796  52.526  1.00  0.00           H  
HETATM   33  H   UNK     1      20.587   3.095  53.708  1.00  0.00           H  
HETATM   34  H   UNK     1      18.579   4.127  53.239  1.00  0.00           H  
HETATM   35  H   UNK     1      18.284   2.998  51.776  1.00  0.00           H  
HETATM   36  H   UNK     1      18.402   5.320  50.923  1.00  0.00           H  
HETATM   37  H   UNK     1      19.975   5.647  51.863  1.00  0.00           H  
HETATM   38  H   UNK     1      19.975   4.451  50.436  1.00  0.00           H  
HETATM   39  H   UNK     1      26.678   0.781  53.188  1.00  0.00           H  
HETATM   40  H   UNK     1      27.534   2.327  52.605  1.00  0.00           H  
HETATM   41  H   UNK     1      26.610   2.327  54.221  1.00  0.00           H  
HETATM   42  H   UNK     1      22.974  -4.901  51.307  1.00  0.00           H  
HETATM   43  H   UNK     1      22.575  -3.302  50.442  1.00  0.00           H  
HETATM   44  H   UNK     1      23.696  -3.302  51.929  1.00  0.00           H  
CONECT    1    2    3    5    4                                       
CONECT    2    1                                                      
CONECT    3    1    7                                                 
CONECT    4    1    6                                                 
CONECT    5    1    8                                                 
CONECT    6    4    9   18   19                                       
CONECT    7    3   13   20   21                                       
CONECT    8    5   11   22   23                                       
CONECT    9   10    6   24   25                                       
CONECT   10   16    9   26   27                                       
CONECT   11    8   12   28   29                                       
CONECT   12   17   11   30   31                                       
CONECT   13    7   14   32   33                                       
CONECT   14   15   13   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    TBP-23 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      23.906   1.184  70.319  1.00  0.00           P  
HETATM    2  O   UNK     1      23.800   0.003  71.199  1.00  0.00           O  
HETATM    3  O   UNK     1      24.955   2.201  71.012  1.00  0.00           O  
HETATM    4  O   UNK     1      24.133   0.854  68.760  1.00  0.00           O  
HETATM    5  O   UNK     1      22.581   2.026  70.206  1.00  0.00           O  
HETATM    6  C   UNK     1      25.327   1.012  68.041  1.00  0.00           C  
HETATM    7  C   UNK     1      24.799   3.392  71.670  1.00  0.00           C  
HETATM    8  C   UNK     1      21.964   2.354  68.954  1.00  0.00           C  
HETATM    9  C   UNK     1      26.483   0.831  68.914  1.00  0.00           C  
HETATM   10  C   UNK     1      27.364   2.083  68.752  1.00  0.00           C  
HETATM   11  C   UNK     1      22.206   3.875  68.737  1.00  0.00           C  
HETATM   12  C   UNK     1      20.979   4.747  68.339  1.00  0.00           C  
HETATM   13  C   UNK     1      25.366   4.508  70.713  1.00  0.00           C  
HETATM   14  C   UNK     1      25.816   5.723  71.521  1.00  0.00           C  
HETATM   15  C   UNK     1      27.327   5.702  71.689  1.00  0.00           C  
HETATM   16  C   UNK     1      26.973   2.908  67.540  1.00  0.00           C  
HETATM   17  C   UNK     1      21.518   5.244  66.904  1.00  0.00           C  
HETATM   18  H   UNK     1      25.365   0.238  67.205  1.00  0.00           H  
HETATM   19  H   UNK     1      25.356   2.065  67.606  1.00  0.00           H  
HETATM   20  H   UNK     1      25.382   3.380  72.650  1.00  0.00           H  
HETATM   21  H   UNK     1      23.704   3.584  71.925  1.00  0.00           H  
HETATM   22  H   UNK     1      20.847   2.133  68.994  1.00  0.00           H  
HETATM   23  H   UNK     1      22.402   1.737  68.101  1.00  0.00           H  
HETATM   24  H   UNK     1      26.144   0.728  69.997  1.00  0.00           H  
HETATM   25  H   UNK     1      27.060  -0.112  68.637  1.00  0.00           H  
HETATM   26  H   UNK     1      28.450   1.755  68.638  1.00  0.00           H  
HETATM   27  H   UNK     1      27.221   2.732  69.678  1.00  0.00           H  
HETATM   28  H   UNK     1      22.984   3.983  67.911  1.00  0.00           H  
HETATM   29  H   UNK     1      22.523   4.268  69.759  1.00  0.00           H  
HETATM   30  H   UNK     1      20.812   5.613  69.062  1.00  0.00           H  
HETATM   31  H   UNK     1      19.968   4.221  68.341  1.00  0.00           H  
HETATM   32  H   UNK     1      24.552   4.824  69.980  1.00  0.00           H  
HETATM   33  H   UNK     1      26.262   4.088  70.145  1.00  0.00           H  
HETATM   34  H   UNK     1      25.510   6.675  70.974  1.00  0.00           H  
HETATM   35  H   UNK     1      25.323   5.694  72.548  1.00  0.00           H  
HETATM   36  H   UNK     1      27.690   4.622  71.729  1.00  0.00           H  
HETATM   37  H   UNK     1      27.814   6.234  70.806  1.00  0.00           H  
HETATM   38  H   UNK     1      27.608   6.234  72.657  1.00  0.00           H  
HETATM   39  H   UNK     1      25.837   2.959  67.465  1.00  0.00           H  
HETATM   40  H   UNK     1      27.395   3.962  67.647  1.00  0.00           H  
HETATM   41  H   UNK     1      27.394   2.423  66.599  1.00  0.00           H  
HETATM   42  H   UNK     1      21.761   4.339  66.254  1.00  0.00           H  
HETATM   43  H   UNK     1      20.715   5.872  66.394  1.00  0.00           H  
HETATM   44  H   UNK     1      22.458   5.872  67.047  1.00  0.00           H  
CONECT    1    4    5    3    2                                       
CONECT    2    1                                                      
CONECT    3    1    7                                                 
CONECT    4    6    1                                                 
CONECT    5    8    1                                                 
CONECT    6    4    9   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8   11    5   22   23                                       
CONECT    9    6   10   24   25                                       
CONECT   10   16    9   26   27                                       
CONECT   11   12    8   28   29                                       
CONECT   12   17   11   30   31                                       
CONECT   13   14    7   32   33                                       
CONECT   14   13   15   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    TBP-24 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1       7.697  20.350  38.689  1.00  0.00           P  
HETATM    2  O   UNK     1       7.289  19.514  39.805  1.00  0.00           O  
HETATM    3  O   UNK     1       6.627  20.192  37.525  1.00  0.00           O  
HETATM    4  O   UNK     1       9.008  19.808  37.993  1.00  0.00           O  
HETATM    5  O   UNK     1       7.539  21.907  38.955  1.00  0.00           O  
HETATM    6  C   UNK     1      10.186  20.526  37.792  1.00  0.00           C  
HETATM    7  C   UNK     1       5.870  21.309  37.191  1.00  0.00           C  
HETATM    8  C   UNK     1       8.557  22.842  38.901  1.00  0.00           C  
HETATM    9  C   UNK     1      11.432  19.953  38.329  1.00  0.00           C  
HETATM   10  C   UNK     1      12.457  21.093  38.787  1.00  0.00           C  
HETATM   11  C   UNK     1       8.893  23.319  40.272  1.00  0.00           C  
HETATM   12  C   UNK     1       9.049  24.858  40.269  1.00  0.00           C  
HETATM   13  C   UNK     1       4.605  21.131  38.077  1.00  0.00           C  
HETATM   14  C   UNK     1       3.309  21.069  37.169  1.00  0.00           C  
HETATM   15  C   UNK     1       2.287  22.128  37.544  1.00  0.00           C  
HETATM   16  C   UNK     1      13.588  21.187  37.797  1.00  0.00           C  
HETATM   17  C   UNK     1       8.245  25.484  41.426  1.00  0.00           C  
HETATM   18  H   UNK     1      10.323  20.648  36.667  1.00  0.00           H  
HETATM   19  H   UNK     1      10.037  21.495  38.373  1.00  0.00           H  
HETATM   20  H   UNK     1       6.421  22.273  37.447  1.00  0.00           H  
HETATM   21  H   UNK     1       5.639  21.386  36.077  1.00  0.00           H  
HETATM   22  H   UNK     1       9.480  22.366  38.432  1.00  0.00           H  
HETATM   23  H   UNK     1       8.213  23.730  38.274  1.00  0.00           H  
HETATM   24  H   UNK     1      11.181  19.299  39.228  1.00  0.00           H  
HETATM   25  H   UNK     1      11.927  19.342  37.504  1.00  0.00           H  
HETATM   26  H   UNK     1      12.875  20.835  39.816  1.00  0.00           H  
HETATM   27  H   UNK     1      11.912  22.093  38.835  1.00  0.00           H  
HETATM   28  H   UNK     1       8.058  23.025  40.991  1.00  0.00           H  
HETATM   29  H   UNK     1       9.873  22.843  40.606  1.00  0.00           H  
HETATM   30  H   UNK     1      10.151  25.124  40.391  1.00  0.00           H  
HETATM   31  H   UNK     1       8.653  25.267  39.281  1.00  0.00           H  
HETATM   32  H   UNK     1       4.520  22.013  38.795  1.00  0.00           H  
HETATM   33  H   UNK     1       4.695  20.159  38.666  1.00  0.00           H  
HETATM   34  H   UNK     1       2.830  20.041  37.285  1.00  0.00           H  
HETATM   35  H   UNK     1       3.630  21.262  36.092  1.00  0.00           H  
HETATM   36  H   UNK     1       1.236  21.711  37.396  1.00  0.00           H  
HETATM   37  H   UNK     1       2.429  22.423  38.635  1.00  0.00           H  
HETATM   38  H   UNK     1       2.429  23.044  36.880  1.00  0.00           H  
HETATM   39  H   UNK     1      13.925  20.139  37.502  1.00  0.00           H  
HETATM   40  H   UNK     1      13.235  21.748  36.869  1.00  0.00           H  
HETATM   41  H   UNK     1      14.461  21.747  38.270  1.00  0.00           H  
HETATM   42  H   UNK     1       7.798  24.657  42.070  1.00  0.00           H  
HETATM   43  H   UNK     1       8.936  26.130  42.062  1.00  0.00           H  
HETATM   44  H   UNK     1       7.407  26.130  41.000  1.00  0.00           H  
CONECT    1    3    4    5    2                                       
CONECT    2    1                                                      
CONECT    3    7    1                                                 
CONECT    4    6    1                                                 
CONECT    5    1    8                                                 
CONECT    6    4    9   18   19                                       
CONECT    7    3   13   20   21                                       
CONECT    8    5   11   22   23                                       
CONECT    9    6   10   24   25                                       
CONECT   10   16    9   26   27                                       
CONECT   11    8   12   28   29                                       
CONECT   12   11   17   30   31                                       
CONECT   13   14    7   32   33                                       
CONECT   14   15   13   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    TBP-25 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      12.107  15.305  24.332  1.00  0.00           P  
HETATM    2  O   UNK     1      11.137  14.894  23.345  1.00  0.00           O  
HETATM    3  O   UNK     1      12.572  13.865  24.953  1.00  0.00           O  
HETATM    4  O   UNK     1      13.270  16.237  23.638  1.00  0.00           O  
HETATM    5  O   UNK     1      11.451  16.365  25.332  1.00  0.00           O  
HETATM    6  C   UNK     1      14.671  16.043  23.707  1.00  0.00           C  
HETATM    7  C   UNK     1      11.969  12.605  24.584  1.00  0.00           C  
HETATM    8  C   UNK     1      11.004  16.003  26.675  1.00  0.00           C  
HETATM    9  C   UNK     1      15.308  17.131  24.657  1.00  0.00           C  
HETATM   10  C   UNK     1      16.238  18.158  23.964  1.00  0.00           C  
HETATM   11  C   UNK     1      12.117  16.188  27.682  1.00  0.00           C  
HETATM   12  C   UNK     1      13.499  16.431  27.307  1.00  0.00           C  
HETATM   13  C   UNK     1      10.970  12.238  25.667  1.00  0.00           C  
HETATM   14  C   UNK     1      11.295  10.888  26.359  1.00  0.00           C  
HETATM   15  C   UNK     1      10.162   9.972  26.207  1.00  0.00           C  
HETATM   16  C   UNK     1      15.194  19.227  24.214  1.00  0.00           C  
HETATM   17  C   UNK     1      14.244  15.403  28.145  1.00  0.00           C  
HETATM   18  H   UNK     1      14.890  15.003  24.121  1.00  0.00           H  
HETATM   19  H   UNK     1      15.119  16.141  22.664  1.00  0.00           H  
HETATM   20  H   UNK     1      11.435  12.709  23.582  1.00  0.00           H  
HETATM   21  H   UNK     1      12.765  11.796  24.484  1.00  0.00           H  
HETATM   22  H   UNK     1      10.123  16.666  26.966  1.00  0.00           H  
HETATM   23  H   UNK     1      10.693  14.906  26.672  1.00  0.00           H  
HETATM   24  H   UNK     1      14.457  17.706  25.152  1.00  0.00           H  
HETATM   25  H   UNK     1      15.965  16.559  25.392  1.00  0.00           H  
HETATM   26  H   UNK     1      16.437  17.943  22.863  1.00  0.00           H  
HETATM   27  H   UNK     1      17.316  18.298  24.308  1.00  0.00           H  
HETATM   28  H   UNK     1      11.809  17.074  28.330  1.00  0.00           H  
HETATM   29  H   UNK     1      12.187  15.144  28.134  1.00  0.00           H  
HETATM   30  H   UNK     1      13.662  16.253  26.192  1.00  0.00           H  
HETATM   31  H   UNK     1      13.841  17.503  27.486  1.00  0.00           H  
HETATM   32  H   UNK     1      10.971  13.060  26.457  1.00  0.00           H  
HETATM   33  H   UNK     1       9.951  12.128  25.168  1.00  0.00           H  
HETATM   34  H   UNK     1      12.221  10.428  25.879  1.00  0.00           H  
HETATM   35  H   UNK     1      11.490  11.068  27.468  1.00  0.00           H  
HETATM   36  H   UNK     1      10.533   8.896  26.257  1.00  0.00           H  
HETATM   37  H   UNK     1       9.412  10.155  27.046  1.00  0.00           H  
HETATM   38  H   UNK     1       9.659  10.154  25.201  1.00  0.00           H  
HETATM   39  H   UNK     1      14.153  18.774  24.108  1.00  0.00           H  
HETATM   40  H   UNK     1      15.321  19.645  25.267  1.00  0.00           H  
HETATM   41  H   UNK     1      15.321  20.067  23.453  1.00  0.00           H  
HETATM   42  H   UNK     1      13.493  14.738  28.687  1.00  0.00           H  
HETATM   43  H   UNK     1      14.898  14.762  27.467  1.00  0.00           H  
HETATM   44  H   UNK     1      14.898  15.938  28.910  1.00  0.00           H  
CONECT    1    2    4    3    5                                       
CONECT    2    1                                                      
CONECT    3    1    7                                                 
CONECT    4    6    1                                                 
CONECT    5    1    8                                                 
CONECT    6    4    9   18   19                                       
CONECT    7    3   13   20   21                                       
CONECT    8    5   11   22   23                                       
CONECT    9    6   10   24   25                                       
CONECT   10   16    9   26   27                                       
CONECT   11    8   12   28   29                                       
CONECT   12   11   17   30   31                                       
CONECT   13    7   14   32   33                                       
CONECT   14   13   15   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    TBP-26 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      28.220  30.181  47.029  1.00  0.00           P  
HETATM    2  O   UNK     1      27.440  30.921  45.945  1.00  0.00           O  
HETATM    3  O   UNK     1      27.317  29.248  47.921  1.00  0.00           O  
HETATM    4  O   UNK     1      28.712  31.349  48.075  1.00  0.00           O  
HETATM    5  O   UNK     1      29.563  29.475  46.360  1.00  0.00           O  
HETATM    6  C   UNK     1      28.351  32.669  47.863  1.00  0.00           C  
HETATM    7  C   UNK     1      25.979  28.946  47.558  1.00  0.00           C  
HETATM    8  C   UNK     1      29.759  28.049  46.545  1.00  0.00           C  
HETATM    9  C   UNK     1      29.633  33.412  47.867  1.00  0.00           C  
HETATM   10  C   UNK     1      29.703  34.539  48.915  1.00  0.00           C  
HETATM   11  C   UNK     1      29.360  27.254  45.305  1.00  0.00           C  
HETATM   12  C   UNK     1      28.162  26.420  45.744  1.00  0.00           C  
HETATM   13  C   UNK     1      25.615  27.440  47.671  1.00  0.00           C  
HETATM   14  C   UNK     1      25.093  26.896  46.336  1.00  0.00           C  
HETATM   15  C   UNK     1      24.583  28.037  45.449  1.00  0.00           C  
HETATM   16  C   UNK     1      28.792  34.356  50.110  1.00  0.00           C  
HETATM   17  C   UNK     1      28.119  25.073  45.015  1.00  0.00           C  
HETATM   18  H   UNK     1      27.669  33.039  48.698  1.00  0.00           H  
HETATM   19  H   UNK     1      27.772  32.809  46.891  1.00  0.00           H  
HETATM   20  H   UNK     1      25.818  29.273  46.478  1.00  0.00           H  
HETATM   21  H   UNK     1      25.306  29.502  48.292  1.00  0.00           H  
HETATM   22  H   UNK     1      29.125  27.701  47.426  1.00  0.00           H  
HETATM   23  H   UNK     1      30.867  27.867  46.740  1.00  0.00           H  
HETATM   24  H   UNK     1      30.474  32.672  48.079  1.00  0.00           H  
HETATM   25  H   UNK     1      29.730  33.906  46.844  1.00  0.00           H  
HETATM   26  H   UNK     1      30.776  34.604  49.294  1.00  0.00           H  
HETATM   27  H   UNK     1      29.352  35.487  48.388  1.00  0.00           H  
HETATM   28  H   UNK     1      30.215  26.581  44.967  1.00  0.00           H  
HETATM   29  H   UNK     1      29.111  27.931  44.423  1.00  0.00           H  
HETATM   30  H   UNK     1      27.205  26.996  45.515  1.00  0.00           H  
HETATM   31  H   UNK     1      28.256  26.219  46.862  1.00  0.00           H  
HETATM   32  H   UNK     1      24.809  27.310  48.467  1.00  0.00           H  
HETATM   33  H   UNK     1      26.555  26.861  47.954  1.00  0.00           H  
HETATM   34  H   UNK     1      24.239  26.168  46.537  1.00  0.00           H  
HETATM   35  H   UNK     1      25.946  26.365  45.797  1.00  0.00           H  
HETATM   36  H   UNK     1      23.443  28.038  45.448  1.00  0.00           H  
HETATM   37  H   UNK     1      24.963  29.032  45.854  1.00  0.00           H  
HETATM   38  H   UNK     1      24.963  27.889  44.384  1.00  0.00           H  
HETATM   39  H   UNK     1      28.642  33.244  50.307  1.00  0.00           H  
HETATM   40  H   UNK     1      29.265  34.844  51.026  1.00  0.00           H  
HETATM   41  H   UNK     1      27.784  34.844  49.897  1.00  0.00           H  
HETATM   42  H   UNK     1      27.034  24.764  44.848  1.00  0.00           H  
HETATM   43  H   UNK     1      28.646  25.168  44.009  1.00  0.00           H  
HETATM   44  H   UNK     1      28.646  24.282  45.646  1.00  0.00           H  
CONECT    1    2    5    3    4                                       
CONECT    2    1                                                      
CONECT    3    1    7                                                 
CONECT    4    1    6                                                 
CONECT    5    8    1                                                 
CONECT    6    9    4   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8   11    5   22   23                                       
CONECT    9    6   10   24   25                                       
CONECT   10    9   16   26   27                                       
CONECT   11   12    8   28   29                                       
CONECT   12   17   11   30   31                                       
CONECT   13   14    7   32   33                                       
CONECT   14   15   13   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    TBP-27 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      17.510  12.112  52.552  1.00  0.00           P  
HETATM    2  O   UNK     1      18.894  11.799  52.161  1.00  0.00           O  
HETATM    3  O   UNK     1      16.641  13.110  51.617  1.00  0.00           O  
HETATM    4  O   UNK     1      17.339  12.829  53.936  1.00  0.00           O  
HETATM    5  O   UNK     1      16.580  10.857  52.598  1.00  0.00           O  
HETATM    6  C   UNK     1      16.680  12.238  55.096  1.00  0.00           C  
HETATM    7  C   UNK     1      15.422  12.885  51.012  1.00  0.00           C  
HETATM    8  C   UNK     1      17.056   9.529  52.389  1.00  0.00           C  
HETATM    9  C   UNK     1      15.384  13.032  55.086  1.00  0.00           C  
HETATM   10  C   UNK     1      14.737  13.174  56.438  1.00  0.00           C  
HETATM   11  C   UNK     1      17.113   8.904  53.805  1.00  0.00           C  
HETATM   12  C   UNK     1      16.165   7.723  53.624  1.00  0.00           C  
HETATM   13  C   UNK     1      14.589  13.905  51.788  1.00  0.00           C  
HETATM   14  C   UNK     1      14.568  15.216  51.003  1.00  0.00           C  
HETATM   15  C   UNK     1      15.375  15.044  49.711  1.00  0.00           C  
HETATM   16  C   UNK     1      14.750  14.657  56.798  1.00  0.00           C  
HETATM   17  C   UNK     1      14.761   8.336  53.738  1.00  0.00           C  
HETATM   18  H   UNK     1      16.496  11.122  54.956  1.00  0.00           H  
HETATM   19  H   UNK     1      17.273  12.292  56.068  1.00  0.00           H  
HETATM   20  H   UNK     1      15.449  13.113  49.896  1.00  0.00           H  
HETATM   21  H   UNK     1      15.045  11.810  51.048  1.00  0.00           H  
HETATM   22  H   UNK     1      16.340   8.946  51.721  1.00  0.00           H  
HETATM   23  H   UNK     1      18.071   9.512  51.869  1.00  0.00           H  
HETATM   24  H   UNK     1      15.607  14.076  54.684  1.00  0.00           H  
HETATM   25  H   UNK     1      14.651  12.455  54.431  1.00  0.00           H  
HETATM   26  H   UNK     1      13.664  12.792  56.399  1.00  0.00           H  
HETATM   27  H   UNK     1      15.303  12.566  57.220  1.00  0.00           H  
HETATM   28  H   UNK     1      18.167   8.561  54.072  1.00  0.00           H  
HETATM   29  H   UNK     1      16.832   9.615  54.651  1.00  0.00           H  
HETATM   30  H   UNK     1      16.332   6.943  54.438  1.00  0.00           H  
HETATM   31  H   UNK     1      16.325   7.187  52.630  1.00  0.00           H  
HETATM   32  H   UNK     1      15.054  14.079  52.814  1.00  0.00           H  
HETATM   33  H   UNK     1      13.527  13.516  51.924  1.00  0.00           H  
HETATM   34  H   UNK     1      15.030  16.046  51.634  1.00  0.00           H  
HETATM   35  H   UNK     1      13.491  15.492  50.749  1.00  0.00           H  
HETATM   36  H   UNK     1      15.511  13.933  49.493  1.00  0.00           H  
HETATM   37  H   UNK     1      14.818  15.535  48.847  1.00  0.00           H  
HETATM   38  H   UNK     1      16.397  15.535  49.834  1.00  0.00           H  
HETATM   39  H   UNK     1      13.678  15.035  56.890  1.00  0.00           H  
HETATM   40  H   UNK     1      15.290  14.803  57.791  1.00  0.00           H  
HETATM   41  H   UNK     1      15.290  15.242  55.982  1.00  0.00           H  
HETATM   42  H   UNK     1      13.986   7.503  53.801  1.00  0.00           H  
HETATM   43  H   UNK     1      14.704   8.980  54.677  1.00  0.00           H  
HETATM   44  H   UNK     1      14.553   8.980  52.821  1.00  0.00           H  
CONECT    1    3    2    5    4                                       
CONECT    2    1                                                      
CONECT    3    7    1                                                 
CONECT    4    1    6                                                 
CONECT    5    8    1                                                 
CONECT    6    4    9   18   19                                       
CONECT    7    3   13   20   21                                       
CONECT    8    5   11   22   23                                       
CONECT    9    6   10   24   25                                       
CONECT   10    9   16   26   27                                       
CONECT   11    8   12   28   29                                       
CONECT   12   17   11   30   31                                       
CONECT   13   14    7   32   33                                       
CONECT   14   15   13   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    TBP-28 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1       1.397  17.343  25.368  1.00  0.00           P  
HETATM    2  O   UNK     1       1.095  16.576  24.136  1.00  0.00           O  
HETATM    3  O   UNK     1       2.572  16.657  26.086  1.00  0.00           O  
HETATM    4  O   UNK     1       1.616  18.861  25.161  1.00  0.00           O  
HETATM    5  O   UNK     1       0.239  17.068  26.385  1.00  0.00           O  
HETATM    6  C   UNK     1       1.740  19.419  23.874  1.00  0.00           C  
HETATM    7  C   UNK     1       3.804  17.336  26.344  1.00  0.00           C  
HETATM    8  C   UNK     1      -0.483  18.158  26.999  1.00  0.00           C  
HETATM    9  C   UNK     1       0.413  20.127  23.643  1.00  0.00           C  
HETATM   10  C   UNK     1       0.752  21.543  23.050  1.00  0.00           C  
HETATM   11  C   UNK     1      -1.724  18.387  26.068  1.00  0.00           C  
HETATM   12  C   UNK     1      -3.028  18.389  26.865  1.00  0.00           C  
HETATM   13  C   UNK     1       4.253  17.418  27.751  1.00  0.00           C  
HETATM   14  C   UNK     1       3.268  16.998  28.871  1.00  0.00           C  
HETATM   15  C   UNK     1       3.013  18.232  29.758  1.00  0.00           C  
HETATM   16  C   UNK     1       0.388  22.652  23.974  1.00  0.00           C  
HETATM   17  C   UNK     1      -3.772  19.734  26.658  1.00  0.00           C  
HETATM   18  H   UNK     1       1.904  18.604  23.094  1.00  0.00           H  
HETATM   19  H   UNK     1       2.632  20.125  23.788  1.00  0.00           H  
HETATM   20  H   UNK     1       4.395  17.781  25.528  1.00  0.00           H  
HETATM   21  H   UNK     1       0.165  19.096  27.042  1.00  0.00           H  
HETATM   22  H   UNK     1      -0.785  17.926  28.073  1.00  0.00           H  
HETATM   23  H   UNK     1      -0.150  20.239  24.629  1.00  0.00           H  
HETATM   24  H   UNK     1      -0.251  19.533  22.931  1.00  0.00           H  
HETATM   25  H   UNK     1       1.872  21.593  22.843  1.00  0.00           H  
HETATM   26  H   UNK     1       0.143  21.674  22.096  1.00  0.00           H  
HETATM   27  H   UNK     1      -1.765  17.552  25.293  1.00  0.00           H  
HETATM   28  H   UNK     1      -1.612  19.403  25.564  1.00  0.00           H  
HETATM   29  H   UNK     1      -3.690  17.532  26.509  1.00  0.00           H  
HETATM   30  H   UNK     1      -2.791  18.258  27.973  1.00  0.00           H  
HETATM   31  H   UNK     1       5.267  17.770  27.998  1.00  0.00           H  
HETATM   32  H   UNK     1       2.288  16.640  28.412  1.00  0.00           H  
HETATM   33  H   UNK     1       3.706  16.145  29.488  1.00  0.00           H  
HETATM   34  H   UNK     1       1.890  18.392  29.874  1.00  0.00           H  
HETATM   35  H   UNK     1       3.480  18.065  30.785  1.00  0.00           H  
HETATM   36  H   UNK     1       3.480  19.152  29.273  1.00  0.00           H  
HETATM   37  H   UNK     1      -0.747  22.734  24.042  1.00  0.00           H  
HETATM   38  H   UNK     1       0.816  22.440  25.009  1.00  0.00           H  
HETATM   39  H   UNK     1       0.816  23.632  23.579  1.00  0.00           H  
HETATM   40  H   UNK     1      -4.897  19.555  26.686  1.00  0.00           H  
HETATM   41  H   UNK     1      -3.483  20.460  27.488  1.00  0.00           H  
HETATM   42  H   UNK     1      -3.483  20.177  25.648  1.00  0.00           H  
CONECT    1    2    4    3    5                                       
CONECT    2    1                                                      
CONECT    3    1    7                                                 
CONECT    4    6    1                                                 
CONECT    5    1    8                                                 
CONECT    6    9    4   18   19                                       
CONECT    7    3   13   20                                            
CONECT    8   11    5   21   22                                       
CONECT    9   10    6   23   24                                       
CONECT   10    9   16   25   26                                       
CONECT   11   12    8   27   28                                       
CONECT   12   11   17   29   30                                       
CONECT   13    7   14   31                                            
CONECT   14   13   15   32   33                                       
CONECT   15   14   34   35   36                                       
CONECT   16   10   37   38   39                                       
CONECT   17   12   40   41   42                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    8                                                      
CONECT   22    8                                                      
CONECT   23    9                                                      
CONECT   24    9                                                      
CONECT   25   10                                                      
CONECT   26   10                                                      
CONECT   27   11                                                      
CONECT   28   11                                                      
CONECT   29   12                                                      
CONECT   30   12                                                      
CONECT   31   13                                                      
CONECT   32   14                                                      
CONECT   33   14                                                      
CONECT   34   15                                                      
CONECT   35   15                                                      
CONECT   36   15                                                      
CONECT   37   16                                                      
CONECT   38   16                                                      
CONECT   39   16                                                      
CONECT   40   17                                                      
CONECT   41   17                                                      
CONECT   42   17                                                      
MASTER        0    0    0    0    0    0    0    0   42    0   42    0
END
COMPND    TBP-29 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      36.847   0.334  46.896  1.00  0.00           P  
HETATM    2  O   UNK     1      35.958  -0.335  45.982  1.00  0.00           O  
HETATM    3  O   UNK     1      37.414  -0.607  48.184  1.00  0.00           O  
HETATM    4  O   UNK     1      38.129   0.567  45.981  1.00  0.00           O  
HETATM    5  O   UNK     1      36.352   1.749  47.364  1.00  0.00           O  
HETATM    6  C   UNK     1      39.366   0.245  46.607  1.00  0.00           C  
HETATM    7  C   UNK     1      36.808  -1.873  48.281  1.00  0.00           C  
HETATM    8  C   UNK     1      36.116   2.125  48.668  1.00  0.00           C  
HETATM    9  C   UNK     1      40.138   1.505  46.973  1.00  0.00           C  
HETATM   10  C   UNK     1      40.533   1.401  48.443  1.00  0.00           C  
HETATM   11  C   UNK     1      34.586   2.113  48.824  1.00  0.00           C  
HETATM   12  C   UNK     1      34.551   3.652  49.022  1.00  0.00           C  
HETATM   13  C   UNK     1      37.648  -3.072  47.866  1.00  0.00           C  
HETATM   14  C   UNK     1      38.578  -2.878  46.635  1.00  0.00           C  
HETATM   15  C   UNK     1      40.004  -3.343  46.855  1.00  0.00           C  
HETATM   16  C   UNK     1      39.621   2.297  49.264  1.00  0.00           C  
HETATM   17  C   UNK     1      33.778   4.161  50.257  1.00  0.00           C  
HETATM   18  H   UNK     1      39.159  -0.354  47.554  1.00  0.00           H  
HETATM   19  H   UNK     1      39.993  -0.365  45.876  1.00  0.00           H  
HETATM   20  H   UNK     1      35.877  -1.860  47.623  1.00  0.00           H  
HETATM   21  H   UNK     1      36.606  -2.022  49.393  1.00  0.00           H  
HETATM   22  H   UNK     1      36.596   1.384  49.390  1.00  0.00           H  
HETATM   23  H   UNK     1      36.559   3.149  48.902  1.00  0.00           H  
HETATM   24  H   UNK     1      41.072   1.589  46.326  1.00  0.00           H  
HETATM   25  H   UNK     1      39.495   2.430  46.799  1.00  0.00           H  
HETATM   26  H   UNK     1      40.423   0.321  48.792  1.00  0.00           H  
HETATM   27  H   UNK     1      41.617   1.728  48.575  1.00  0.00           H  
HETATM   28  H   UNK     1      34.032   1.757  47.893  1.00  0.00           H  
HETATM   29  H   UNK     1      34.105   1.434  49.604  1.00  0.00           H  
HETATM   30  H   UNK     1      35.050   4.341  48.323  1.00  0.00           H  
HETATM   31  H   UNK     1      36.935  -3.929  47.629  1.00  0.00           H  
HETATM   32  H   UNK     1      38.349  -3.267  48.744  1.00  0.00           H  
HETATM   33  H   UNK     1      38.600  -1.768  46.375  1.00  0.00           H  
HETATM   34  H   UNK     1      38.149  -3.519  45.796  1.00  0.00           H  
HETATM   35  H   UNK     1      40.036  -4.483  46.860  1.00  0.00           H  
HETATM   36  H   UNK     1      40.666  -2.948  46.016  1.00  0.00           H  
HETATM   37  H   UNK     1      40.382  -2.949  47.856  1.00  0.00           H  
HETATM   38  H   UNK     1      38.922   1.654  49.895  1.00  0.00           H  
HETATM   39  H   UNK     1      40.252   2.955  49.949  1.00  0.00           H  
HETATM   40  H   UNK     1      39.005   2.955  48.566  1.00  0.00           H  
HETATM   41  H   UNK     1      33.291   3.443  50.936  1.00  0.00           H  
HETATM   42  H   UNK     1      33.712   5.241  50.459  1.00  0.00           H  
CONECT    1    4    2    5    3                                       
CONECT    2    1                                                      
CONECT    3    1    7                                                 
CONECT    4    6    1                                                 
CONECT    5    1    8                                                 
CONECT    6    4    9   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8    5   11   22   23                                       
CONECT    9    6   10   24   25                                       
CONECT   10    9   16   26   27                                       
CONECT   11    8   12   28   29                                       
CONECT   12   11   17   30                                            
CONECT   13   14    7   31   32                                       
CONECT   14   15   13   33   34                                       
CONECT   15   14   35   36   37                                       
CONECT   16   10   38   39   40                                       
CONECT   17   12   41   42                                            
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   13                                                      
CONECT   32   13                                                      
CONECT   33   14                                                      
CONECT   34   14                                                      
CONECT   35   15                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   16                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   17                                                      
CONECT   42   17                                                      
MASTER        0    0    0    0    0    0    0    0   42    0   42    0
END
COMPND    TBP-30 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1       4.870  12.123  68.326  1.00  0.00           P  
HETATM    2  O   UNK     1       4.565  11.767  69.788  1.00  0.00           O  
HETATM    3  O   UNK     1       3.488  11.886  67.564  1.00  0.00           O  
HETATM    4  O   UNK     1       5.942  11.039  67.745  1.00  0.00           O  
HETATM    5  O   UNK     1       5.396  13.617  68.195  1.00  0.00           O  
HETATM    6  C   UNK     1       5.432  10.109  66.797  1.00  0.00           C  
HETATM    7  C   UNK     1       3.028  12.934  66.751  1.00  0.00           C  
HETATM    8  C   UNK     1       6.456  13.823  67.222  1.00  0.00           C  
HETATM    9  C   UNK     1       6.326   9.924  65.589  1.00  0.00           C  
HETATM   10  C   UNK     1       7.383  10.973  65.296  1.00  0.00           C  
HETATM   11  C   UNK     1       5.958  14.359  65.900  1.00  0.00           C  
HETATM   12  C   UNK     1       6.733  15.582  65.324  1.00  0.00           C  
HETATM   13  C   UNK     1       1.753  13.454  67.371  1.00  0.00           C  
HETATM   14  C   UNK     1       1.867  14.854  67.813  1.00  0.00           C  
HETATM   15  C   UNK     1       1.472  14.790  69.255  1.00  0.00           C  
HETATM   16  C   UNK     1       7.066  11.732  64.066  1.00  0.00           C  
HETATM   17  C   UNK     1       8.013  15.814  66.154  1.00  0.00           C  
HETATM   18  H   UNK     1       4.415  10.480  66.440  1.00  0.00           H  
HETATM   19  H   UNK     1       5.366   9.100  67.322  1.00  0.00           H  
HETATM   20  H   UNK     1       2.822  12.550  65.698  1.00  0.00           H  
HETATM   21  H   UNK     1       3.808  13.762  66.678  1.00  0.00           H  
HETATM   22  H   UNK     1       6.975  12.826  67.036  1.00  0.00           H  
HETATM   23  H   UNK     1       7.166  14.602  67.657  1.00  0.00           H  
HETATM   24  H   UNK     1       5.647   9.867  64.675  1.00  0.00           H  
HETATM   25  H   UNK     1       6.926   8.985  65.831  1.00  0.00           H  
HETATM   26  H   UNK     1       8.391  10.456  65.164  1.00  0.00           H  
HETATM   27  H   UNK     1       7.414  11.704  66.170  1.00  0.00           H  
HETATM   28  H   UNK     1       4.869  14.669  66.038  1.00  0.00           H  
HETATM   29  H   UNK     1       6.111  13.516  65.149  1.00  0.00           H  
HETATM   30  H   UNK     1       7.015  15.376  64.239  1.00  0.00           H  
HETATM   31  H   UNK     1       6.072  16.510  65.374  1.00  0.00           H  
HETATM   32  H   UNK     1       0.917  13.381  66.599  1.00  0.00           H  
HETATM   33  H   UNK     1       1.533  12.818  68.291  1.00  0.00           H  
HETATM   34  H   UNK     1       2.936  15.233  67.699  1.00  0.00           H  
HETATM   35  H   UNK     1       1.222  15.570  67.204  1.00  0.00           H  
HETATM   36  H   UNK     1       1.384  13.700  69.577  1.00  0.00           H  
HETATM   37  H   UNK     1       2.263  15.311  69.889  1.00  0.00           H  
HETATM   38  H   UNK     1       0.468  15.311  69.397  1.00  0.00           H  
HETATM   39  H   UNK     1       5.935  11.806  63.945  1.00  0.00           H  
HETATM   40  H   UNK     1       7.509  12.779  64.140  1.00  0.00           H  
HETATM   41  H   UNK     1       7.509  11.195  63.163  1.00  0.00           H  
HETATM   42  H   UNK     1       8.465  14.809  66.447  1.00  0.00           H  
HETATM   43  H   UNK     1       8.767  16.403  65.533  1.00  0.00           H  
HETATM   44  H   UNK     1       7.754  16.403  67.096  1.00  0.00           H  
CONECT    1    3    4    5    2                                       
CONECT    2    1                                                      
CONECT    3    7    1                                                 
CONECT    4    6    1                                                 
CONECT    5    8    1                                                 
CONECT    6    9    4   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8   11    5   22   23                                       
CONECT    9   10    6   24   25                                       
CONECT   10   16    9   26   27                                       
CONECT   11   12    8   28   29                                       
CONECT   12   11   17   30   31                                       
CONECT   13    7   14   32   33                                       
CONECT   14   13   15   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    TBP-31 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      39.316  23.847  38.750  1.00  0.00           P  
HETATM    2  O   UNK     1      39.265  24.302  37.355  1.00  0.00           O  
HETATM    3  O   UNK     1      38.976  22.301  38.838  1.00  0.00           O  
HETATM    4  O   UNK     1      40.719  24.225  39.426  1.00  0.00           O  
HETATM    5  O   UNK     1      38.275  24.755  39.608  1.00  0.00           O  
HETATM    6  C   UNK     1      41.515  23.122  39.740  1.00  0.00           C  
HETATM    7  C   UNK     1      37.937  21.876  39.623  1.00  0.00           C  
HETATM    8  C   UNK     1      38.885  25.643  40.524  1.00  0.00           C  
HETATM    9  C   UNK     1      41.682  22.799  41.235  1.00  0.00           C  
HETATM   10  C   UNK     1      43.140  22.523  41.625  1.00  0.00           C  
HETATM   11  C   UNK     1      38.467  27.017  40.039  1.00  0.00           C  
HETATM   12  C   UNK     1      39.615  27.640  39.321  1.00  0.00           C  
HETATM   13  C   UNK     1      38.672  21.576  40.923  1.00  0.00           C  
HETATM   14  C   UNK     1      38.256  22.354  42.099  1.00  0.00           C  
HETATM   15  C   UNK     1      36.887  23.096  41.826  1.00  0.00           C  
HETATM   16  C   UNK     1      43.222  21.123  42.222  1.00  0.00           C  
HETATM   17  C   UNK     1      39.290  27.564  37.887  1.00  0.00           C  
HETATM   18  H   UNK     1      41.054  22.208  39.238  1.00  0.00           H  
HETATM   19  H   UNK     1      42.560  23.389  39.371  1.00  0.00           H  
HETATM   20  H   UNK     1      37.154  22.693  39.762  1.00  0.00           H  
HETATM   21  H   UNK     1      37.349  20.997  39.197  1.00  0.00           H  
HETATM   22  H   UNK     1      38.506  25.455  41.583  1.00  0.00           H  
HETATM   23  H   UNK     1      40.017  25.519  40.566  1.00  0.00           H  
HETATM   24  H   UNK     1      41.304  23.687  41.844  1.00  0.00           H  
HETATM   25  H   UNK     1      41.083  21.853  41.452  1.00  0.00           H  
HETATM   26  H   UNK     1      43.804  22.586  40.700  1.00  0.00           H  
HETATM   27  H   UNK     1      43.496  23.294  42.385  1.00  0.00           H  
HETATM   28  H   UNK     1      38.174  27.666  40.929  1.00  0.00           H  
HETATM   29  H   UNK     1      37.573  26.926  39.336  1.00  0.00           H  
HETATM   30  H   UNK     1      40.576  27.067  39.540  1.00  0.00           H  
HETATM   31  H   UNK     1      39.779  28.717  39.655  1.00  0.00           H  
HETATM   32  H   UNK     1      38.518  20.473  41.163  1.00  0.00           H  
HETATM   33  H   UNK     1      39.758  21.868  40.733  1.00  0.00           H  
HETATM   34  H   UNK     1      38.129  21.650  42.986  1.00  0.00           H  
HETATM   35  H   UNK     1      39.056  23.135  42.322  1.00  0.00           H  
HETATM   36  H   UNK     1      36.063  22.325  41.662  1.00  0.00           H  
HETATM   37  H   UNK     1      36.624  23.749  42.723  1.00  0.00           H  
HETATM   38  H   UNK     1      36.987  23.748  40.897  1.00  0.00           H  
HETATM   39  H   UNK     1      42.169  20.721  42.394  1.00  0.00           H  
HETATM   40  H   UNK     1      43.779  20.435  41.504  1.00  0.00           H  
HETATM   41  H   UNK     1      43.779  21.167  43.216  1.00  0.00           H  
HETATM   42  H   UNK     1      39.218  26.471  37.570  1.00  0.00           H  
HETATM   43  H   UNK     1      38.292  28.081  37.695  1.00  0.00           H  
HETATM   44  H   UNK     1      40.108  28.081  37.284  1.00  0.00           H  
CONECT    1    2    3    4    5                                       
CONECT    2    1                                                      
CONECT    3    1    7                                                 
CONECT    4    1    6                                                 
CONECT    5    1    8                                                 
CONECT    6    4    9   18   19                                       
CONECT    7    3   13   20   21                                       
CONECT    8    5   11   22   23                                       
CONECT    9    6   10   24   25                                       
CONECT   10    9   16   26   27                                       
CONECT   11   12    8   28   29                                       
CONECT   12   17   11   30   31                                       
CONECT   13    7   14   32   33                                       
CONECT   14   13   15   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    TBP-32 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      24.070  18.723  56.543  1.00  0.00           P  
HETATM    2  O   UNK     1      22.927  19.132  55.718  1.00  0.00           O  
HETATM    3  O   UNK     1      24.169  17.080  56.602  1.00  0.00           O  
HETATM    4  O   UNK     1      23.967  19.354  58.029  1.00  0.00           O  
HETATM    5  O   UNK     1      25.393  19.183  55.748  1.00  0.00           O  
HETATM    6  C   UNK     1      23.164  20.431  58.208  1.00  0.00           C  
HETATM    7  C   UNK     1      24.602  16.642  57.848  1.00  0.00           C  
HETATM    8  C   UNK     1      26.354  18.265  55.348  1.00  0.00           C  
HETATM    9  C   UNK     1      21.798  20.021  58.803  1.00  0.00           C  
HETATM   10  C   UNK     1      20.645  20.116  57.825  1.00  0.00           C  
HETATM   11  C   UNK     1      26.749  18.394  53.857  1.00  0.00           C  
HETATM   12  C   UNK     1      25.664  19.101  53.027  1.00  0.00           C  
HETATM   13  C   UNK     1      23.350  16.448  58.714  1.00  0.00           C  
HETATM   14  C   UNK     1      23.832  15.571  59.883  1.00  0.00           C  
HETATM   15  C   UNK     1      25.342  15.400  59.732  1.00  0.00           C  
HETATM   16  C   UNK     1      19.931  18.804  57.632  1.00  0.00           C  
HETATM   17  C   UNK     1      26.508  20.190  52.401  1.00  0.00           C  
HETATM   18  H   UNK     1      23.674  21.161  58.919  1.00  0.00           H  
HETATM   19  H   UNK     1      22.982  20.916  57.192  1.00  0.00           H  
HETATM   20  H   UNK     1      25.162  15.655  57.742  1.00  0.00           H  
HETATM   21  H   UNK     1      25.312  17.398  58.321  1.00  0.00           H  
HETATM   22  H   UNK     1      25.946  17.216  55.524  1.00  0.00           H  
HETATM   23  H   UNK     1      27.292  18.474  55.962  1.00  0.00           H  
HETATM   24  H   UNK     1      21.574  20.704  59.688  1.00  0.00           H  
HETATM   25  H   UNK     1      21.885  18.925  59.104  1.00  0.00           H  
HETATM   26  H   UNK     1      21.050  20.461  56.817  1.00  0.00           H  
HETATM   27  H   UNK     1      19.891  20.856  58.255  1.00  0.00           H  
HETATM   28  H   UNK     1      26.915  17.350  53.430  1.00  0.00           H  
HETATM   29  H   UNK     1      27.699  19.022  53.799  1.00  0.00           H  
HETATM   30  H   UNK     1      24.836  19.529  53.684  1.00  0.00           H  
HETATM   31  H   UNK     1      25.101  18.437  52.292  1.00  0.00           H  
HETATM   32  H   UNK     1      22.961  17.450  59.094  1.00  0.00           H  
HETATM   33  H   UNK     1      22.489  15.972  58.138  1.00  0.00           H  
HETATM   34  H   UNK     1      23.596  16.080  60.876  1.00  0.00           H  
HETATM   35  H   UNK     1      23.309  14.559  59.870  1.00  0.00           H  
HETATM   36  H   UNK     1      25.598  14.289  59.706  1.00  0.00           H  
HETATM   37  H   UNK     1      25.685  15.891  58.762  1.00  0.00           H  
HETATM   38  H   UNK     1      25.871  15.891  60.615  1.00  0.00           H  
HETATM   39  H   UNK     1      18.804  18.976  57.658  1.00  0.00           H  
HETATM   40  H   UNK     1      20.224  18.356  56.626  1.00  0.00           H  
HETATM   41  H   UNK     1      20.224  18.086  58.468  1.00  0.00           H  
HETATM   42  H   UNK     1      25.828  20.983  51.944  1.00  0.00           H  
HETATM   43  H   UNK     1      27.166  20.668  53.199  1.00  0.00           H  
HETATM   44  H   UNK     1      27.166  19.739  51.586  1.00  0.00           H  
CONECT    1    2    5    3    4                                       
CONECT    2    1                                                      
CONECT    3    1    7                                                 
CONECT    4    1    6                                                 
CONECT    5    8    1                                                 
CONECT    6    4    9   18   19                                       
CONECT    7    3   13   20   21                                       
CONECT    8   11    5   22   23                                       
CONECT    9   10    6   24   25                                       
CONECT   10   16    9   26   27                                       
CONECT   11   12    8   28   29                                       
CONECT   12   17   11   30   31                                       
CONECT   13    7   14   32   33                                       
CONECT   14   13   15   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    TBP-33 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      45.403  44.224  73.395  1.00  0.00           P  
HETATM    2  O   UNK     1      44.380  44.365  74.515  1.00  0.00           O  
HETATM    3  O   UNK     1      45.344  45.370  72.383  1.00  0.00           O  
HETATM    4  O   UNK     1      45.566  42.705  72.869  1.00  0.00           O  
HETATM    5  O   UNK     1      46.702  44.436  74.195  1.00  0.00           O  
HETATM    6  C   UNK     1      46.760  41.958  73.080  1.00  0.00           C  
HETATM    7  C   UNK     1      44.555  46.514  72.589  1.00  0.00           C  
HETATM    8  C   UNK     1      47.488  45.610  73.897  1.00  0.00           C  
HETATM    9  C   UNK     1      46.939  41.688  71.563  1.00  0.00           C  
HETATM   10  C   UNK     1      46.759  40.316  71.022  1.00  0.00           C  
HETATM   11  C   UNK     1      48.710  45.103  73.141  1.00  0.00           C  
HETATM   12  C   UNK     1      49.011  46.097  72.028  1.00  0.00           C  
HETATM   13  C   UNK     1      43.740  46.871  71.372  1.00  0.00           C  
HETATM   14  C   UNK     1      43.977  48.321  71.022  1.00  0.00           C  
HETATM   15  C   UNK     1      42.496  48.816  70.906  1.00  0.00           C  
HETATM   16  C   UNK     1      46.190  39.405  72.188  1.00  0.00           C  
HETATM   17  C   UNK     1      48.895  45.393  70.724  1.00  0.00           C  
HETATM   18  H   UNK     1      46.602  41.011  73.695  1.00  0.00           H  
HETATM   19  H   UNK     1      47.616  42.435  73.662  1.00  0.00           H  
HETATM   20  H   UNK     1      45.238  47.390  72.843  1.00  0.00           H  
HETATM   21  H   UNK     1      43.831  46.290  73.440  1.00  0.00           H  
HETATM   22  H   UNK     1      47.803  46.132  74.860  1.00  0.00           H  
HETATM   23  H   UNK     1      46.897  46.369  73.285  1.00  0.00           H  
HETATM   24  H   UNK     1      48.000  42.009  71.296  1.00  0.00           H  
HETATM   25  H   UNK     1      46.078  42.268  71.093  1.00  0.00           H  
HETATM   26  H   UNK     1      46.023  40.336  70.152  1.00  0.00           H  
HETATM   27  H   UNK     1      47.752  39.904  70.643  1.00  0.00           H  
HETATM   28  H   UNK     1      48.493  44.076  72.696  1.00  0.00           H  
HETATM   29  H   UNK     1      49.603  45.007  73.843  1.00  0.00           H  
HETATM   30  H   UNK     1      50.068  46.505  72.153  1.00  0.00           H  
HETATM   31  H   UNK     1      48.274  46.966  72.071  1.00  0.00           H  
HETATM   32  H   UNK     1      42.634  46.708  71.593  1.00  0.00           H  
HETATM   33  H   UNK     1      44.052  46.210  70.497  1.00  0.00           H  
HETATM   34  H   UNK     1      44.539  48.432  70.036  1.00  0.00           H  
HETATM   35  H   UNK     1      44.619  48.897  71.766  1.00  0.00           H  
HETATM   36  H   UNK     1      41.798  47.917  70.851  1.00  0.00           H  
HETATM   37  H   UNK     1      42.234  49.446  71.819  1.00  0.00           H  
HETATM   38  H   UNK     1      42.379  49.446  69.963  1.00  0.00           H  
HETATM   39  H   UNK     1      45.051  39.424  72.164  1.00  0.00           H  
HETATM   40  H   UNK     1      46.556  38.334  72.046  1.00  0.00           H  
HETATM   41  H   UNK     1      46.556  39.802  73.192  1.00  0.00           H  
HETATM   42  H   UNK     1      47.794  45.253  70.463  1.00  0.00           H  
HETATM   43  H   UNK     1      49.401  46.013  69.912  1.00  0.00           H  
HETATM   44  H   UNK     1      49.401  44.374  70.795  1.00  0.00           H  
CONECT    1    3    4    5    2                                       
CONECT    2    1                                                      
CONECT    3    7    1                                                 
CONECT    4    6    1                                                 
CONECT    5    1    8                                                 
CONECT    6    9    4   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8   11    5   22   23                                       
CONECT    9   10    6   24   25                                       
CONECT   10    9   16   26   27                                       
CONECT   11   12    8   28   29                                       
CONECT   12   17   11   30   31                                       
CONECT   13   14    7   32   33                                       
CONECT   14   15   13   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    TBP-34 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      13.786  28.939  55.960  1.00  0.00           P  
HETATM    2  O   UNK     1      14.735  28.081  56.697  1.00  0.00           O  
HETATM    3  O   UNK     1      12.274  28.527  56.421  1.00  0.00           O  
HETATM    4  O   UNK     1      13.992  28.841  54.365  1.00  0.00           O  
HETATM    5  O   UNK     1      13.881  30.473  56.285  1.00  0.00           O  
HETATM    6  C   UNK     1      12.962  28.639  53.464  1.00  0.00           C  
HETATM    7  C   UNK     1      12.233  27.506  57.355  1.00  0.00           C  
HETATM    8  C   UNK     1      14.213  31.373  55.270  1.00  0.00           C  
HETATM    9  C   UNK     1      12.960  27.101  53.166  1.00  0.00           C  
HETATM   10  C   UNK     1      11.740  26.470  53.895  1.00  0.00           C  
HETATM   11  C   UNK     1      12.842  32.051  55.011  1.00  0.00           C  
HETATM   12  C   UNK     1      12.586  32.115  53.471  1.00  0.00           C  
HETATM   13  C   UNK     1      11.187  27.702  58.531  1.00  0.00           C  
HETATM   14  C   UNK     1      11.864  27.953  59.879  1.00  0.00           C  
HETATM   15  C   UNK     1      11.558  26.742  60.715  1.00  0.00           C  
HETATM   16  C   UNK     1      10.825  27.619  54.142  1.00  0.00           C  
HETATM   17  C   UNK     1      11.292  31.376  53.166  1.00  0.00           C  
HETATM   18  H   UNK     1      13.148  29.229  52.507  1.00  0.00           H  
HETATM   19  H   UNK     1      11.961  28.989  53.881  1.00  0.00           H  
HETATM   20  H   UNK     1      11.971  26.540  56.809  1.00  0.00           H  
HETATM   21  H   UNK     1      13.260  27.489  57.848  1.00  0.00           H  
HETATM   22  H   UNK     1      14.595  30.834  54.341  1.00  0.00           H  
HETATM   23  H   UNK     1      15.051  32.097  55.541  1.00  0.00           H  
HETATM   24  H   UNK     1      12.872  26.925  52.043  1.00  0.00           H  
HETATM   25  H   UNK     1      13.929  26.626  53.533  1.00  0.00           H  
HETATM   26  H   UNK     1      11.236  25.687  53.237  1.00  0.00           H  
HETATM   27  H   UNK     1      12.036  25.934  54.857  1.00  0.00           H  
HETATM   28  H   UNK     1      12.851  33.107  55.441  1.00  0.00           H  
HETATM   29  H   UNK     1      12.015  31.448  55.514  1.00  0.00           H  
HETATM   30  H   UNK     1      13.451  31.622  52.916  1.00  0.00           H  
HETATM   31  H   UNK     1      12.504  33.201  53.133  1.00  0.00           H  
HETATM   32  H   UNK     1      10.521  28.594  58.284  1.00  0.00           H  
HETATM   33  H   UNK     1      10.581  26.740  58.621  1.00  0.00           H  
HETATM   34  H   UNK     1      12.990  28.068  59.743  1.00  0.00           H  
HETATM   35  H   UNK     1      11.489  28.911  60.369  1.00  0.00           H  
HETATM   36  H   UNK     1      10.428  26.616  60.802  1.00  0.00           H  
HETATM   37  H   UNK     1      12.006  25.817  60.222  1.00  0.00           H  
HETATM   38  H   UNK     1      12.006  26.874  61.754  1.00  0.00           H  
HETATM   39  H   UNK     1       9.743  27.267  54.066  1.00  0.00           H  
HETATM   40  H   UNK     1      11.016  28.039  55.185  1.00  0.00           H  
HETATM   41  H   UNK     1      11.016  28.431  53.364  1.00  0.00           H  
HETATM   42  H   UNK     1      11.477  30.251  53.210  1.00  0.00           H  
HETATM   43  H   UNK     1      10.501  31.660  53.936  1.00  0.00           H  
HETATM   44  H   UNK     1      10.928  31.660  52.124  1.00  0.00           H  
CONECT    1    4    5    3    2                                       
CONECT    2    1                                                      
CONECT    3    1    7                                                 
CONECT    4    6    1                                                 
CONECT    5    8    1                                                 
CONECT    6    9    4   18   19                                       
CONECT    7    3   13   20   21                                       
CONECT    8   11    5   22   23                                       
CONECT    9    6   10   24   25                                       
CONECT   10    9   16   26   27                                       
CONECT   11   12    8   28   29                                       
CONECT   12   17   11   30   31                                       
CONECT   13    7   14   32   33                                       
CONECT   14   13   15   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    TBP-35 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      23.024  25.509  53.268  1.00  0.00           P  
HETATM    2  O   UNK     1      24.132  24.707  52.808  1.00  0.00           O  
HETATM    3  O   UNK     1      23.009  25.623  54.809  1.00  0.00           O  
HETATM    4  O   UNK     1      23.138  27.121  52.856  1.00  0.00           O  
HETATM    5  O   UNK     1      21.553  24.932  52.927  1.00  0.00           O  
HETATM    6  C   UNK     1      23.235  28.295  53.628  1.00  0.00           C  
HETATM    7  C   UNK     1      24.177  25.318  55.460  1.00  0.00           C  
HETATM    8  C   UNK     1      21.507  23.568  52.426  1.00  0.00           C  
HETATM    9  C   UNK     1      21.880  28.865  53.163  1.00  0.00           C  
HETATM   10  C   UNK     1      21.189  29.359  54.365  1.00  0.00           C  
HETATM   11  C   UNK     1      21.340  22.564  53.570  1.00  0.00           C  
HETATM   12  C   UNK     1      22.739  22.050  53.737  1.00  0.00           C  
HETATM   13  C   UNK     1      23.884  24.109  56.308  1.00  0.00           C  
HETATM   14  C   UNK     1      24.141  24.399  57.772  1.00  0.00           C  
HETATM   15  C   UNK     1      22.783  23.790  58.309  1.00  0.00           C  
HETATM   16  C   UNK     1      22.139  28.990  55.515  1.00  0.00           C  
HETATM   17  C   UNK     1      23.404  21.798  52.405  1.00  0.00           C  
HETATM   18  H   UNK     1      23.272  28.090  54.748  1.00  0.00           H  
HETATM   19  H   UNK     1      24.161  28.946  53.492  1.00  0.00           H  
HETATM   20  H   UNK     1      24.999  25.082  54.707  1.00  0.00           H  
HETATM   21  H   UNK     1      24.538  26.193  56.096  1.00  0.00           H  
HETATM   22  H   UNK     1      20.627  23.464  51.709  1.00  0.00           H  
HETATM   23  H   UNK     1      22.490  23.346  51.892  1.00  0.00           H  
HETATM   24  H   UNK     1      22.046  29.720  52.427  1.00  0.00           H  
HETATM   25  H   UNK     1      21.261  28.066  52.636  1.00  0.00           H  
HETATM   26  H   UNK     1      21.037  30.487  54.310  1.00  0.00           H  
HETATM   27  H   UNK     1      20.149  28.908  54.491  1.00  0.00           H  
HETATM   28  H   UNK     1      20.970  23.075  54.520  1.00  0.00           H  
HETATM   29  H   UNK     1      20.572  21.749  53.359  1.00  0.00           H  
HETATM   30  H   UNK     1      22.706  21.073  54.324  1.00  0.00           H  
HETATM   31  H   UNK     1      23.345  22.840  54.293  1.00  0.00           H  
HETATM   32  H   UNK     1      22.791  23.815  56.173  1.00  0.00           H  
HETATM   33  H   UNK     1      24.569  23.260  55.980  1.00  0.00           H  
HETATM   34  H   UNK     1      25.057  23.852  58.173  1.00  0.00           H  
HETATM   35  H   UNK     1      24.370  25.480  58.053  1.00  0.00           H  
HETATM   36  H   UNK     1      22.841  22.652  58.286  1.00  0.00           H  
HETATM   37  H   UNK     1      22.607  24.140  59.380  1.00  0.00           H  
HETATM   38  H   UNK     1      21.922  24.139  57.649  1.00  0.00           H  
HETATM   39  H   UNK     1      22.210  27.855  55.600  1.00  0.00           H  
HETATM   40  H   UNK     1      23.173  29.420  55.306  1.00  0.00           H  
HETATM   41  H   UNK     1      21.738  29.420  56.491  1.00  0.00           H  
HETATM   42  H   UNK     1      23.492  20.675  52.230  1.00  0.00           H  
HETATM   43  H   UNK     1      22.779  22.265  51.574  1.00  0.00           H  
HETATM   44  H   UNK     1      24.444  22.264  52.406  1.00  0.00           H  
CONECT    1    2    4    5    3                                       
CONECT    2    1                                                      
CONECT    3    1    7                                                 
CONECT    4    1    6                                                 
CONECT    5    8    1                                                 
CONECT    6    4    9   18   19                                       
CONECT    7    3   13   20   21                                       
CONECT    8    5   11   22   23                                       
CONECT    9    6   10   24   25                                       
CONECT   10    9   16   26   27                                       
CONECT   11    8   12   28   29                                       
CONECT   12   17   11   30   31                                       
CONECT   13    7   14   32   33                                       
CONECT   14   13   15   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    TBP-36 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      22.021   9.731  53.411  1.00  0.00           P  
HETATM    2  O   UNK     1      22.236   8.777  54.475  1.00  0.00           O  
HETATM    3  O   UNK     1      20.676   9.472  52.626  1.00  0.00           O  
HETATM    4  O   UNK     1      23.100   9.362  52.227  1.00  0.00           O  
HETATM    5  O   UNK     1      22.482  11.173  53.899  1.00  0.00           O  
HETATM    6  C   UNK     1      23.858   8.181  52.286  1.00  0.00           C  
HETATM    7  C   UNK     1      20.648   8.697  51.439  1.00  0.00           C  
HETATM    8  C   UNK     1      21.630  12.296  53.644  1.00  0.00           C  
HETATM    9  C   UNK     1      25.138   8.534  53.046  1.00  0.00           C  
HETATM   10  C   UNK     1      26.365   8.355  52.096  1.00  0.00           C  
HETATM   11  C   UNK     1      21.082  12.682  55.013  1.00  0.00           C  
HETATM   12  C   UNK     1      21.471  14.129  55.058  1.00  0.00           C  
HETATM   13  C   UNK     1      20.205   9.573  50.274  1.00  0.00           C  
HETATM   14  C   UNK     1      21.446   9.437  49.378  1.00  0.00           C  
HETATM   15  C   UNK     1      22.286  10.689  49.204  1.00  0.00           C  
HETATM   16  C   UNK     1      27.040   9.709  51.976  1.00  0.00           C  
HETATM   17  C   UNK     1      20.288  15.110  55.121  1.00  0.00           C  
HETATM   18  H   UNK     1      23.280   7.368  52.839  1.00  0.00           H  
HETATM   19  H   UNK     1      24.090   7.783  51.243  1.00  0.00           H  
HETATM   20  H   UNK     1      19.916   7.833  51.566  1.00  0.00           H  
HETATM   21  H   UNK     1      21.690   8.283  51.230  1.00  0.00           H  
HETATM   22  H   UNK     1      22.224  13.157  53.191  1.00  0.00           H  
HETATM   23  H   UNK     1      20.801  12.050  52.900  1.00  0.00           H  
HETATM   24  H   UNK     1      25.249   7.843  53.947  1.00  0.00           H  
HETATM   25  H   UNK     1      25.085   9.614  53.405  1.00  0.00           H  
HETATM   26  H   UNK     1      26.017   8.000  51.070  1.00  0.00           H  
HETATM   27  H   UNK     1      27.089   7.578  52.510  1.00  0.00           H  
HETATM   28  H   UNK     1      19.951  12.547  55.069  1.00  0.00           H  
HETATM   29  H   UNK     1      21.476  12.054  55.879  1.00  0.00           H  
HETATM   30  H   UNK     1      22.119  14.294  55.982  1.00  0.00           H  
HETATM   31  H   UNK     1      22.019  14.346  54.082  1.00  0.00           H  
HETATM   32  H   UNK     1      20.027  10.652  50.595  1.00  0.00           H  
HETATM   33  H   UNK     1      19.217   9.276  49.788  1.00  0.00           H  
HETATM   34  H   UNK     1      21.711   8.485  48.891  1.00  0.00           H  
HETATM   35  H   UNK     1      21.992  11.624  49.706  1.00  0.00           H  
HETATM   36  H   UNK     1      23.190  10.662  48.575  1.00  0.00           H  
HETATM   37  H   UNK     1      26.247  10.524  51.903  1.00  0.00           H  
HETATM   38  H   UNK     1      27.690   9.892  52.894  1.00  0.00           H  
HETATM   39  H   UNK     1      27.690   9.727  51.039  1.00  0.00           H  
HETATM   40  H   UNK     1      19.311  14.525  55.173  1.00  0.00           H  
HETATM   41  H   UNK     1      20.388  15.766  56.048  1.00  0.00           H  
HETATM   42  H   UNK     1      20.289  15.766  54.189  1.00  0.00           H  
CONECT    1    4    3    5    2                                       
CONECT    2    1                                                      
CONECT    3    7    1                                                 
CONECT    4    6    1                                                 
CONECT    5    1    8                                                 
CONECT    6    4    9   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8    5   11   22   23                                       
CONECT    9   10    6   24   25                                       
CONECT   10   16    9   26   27                                       
CONECT   11    8   12   28   29                                       
CONECT   12   11   17   30   31                                       
CONECT   13   14    7   32   33                                       
CONECT   14   15   13   34                                            
CONECT   15   14   35   36                                            
CONECT   16   10   37   38   39                                       
CONECT   17   12   40   41   42                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   15                                                      
CONECT   36   15                                                      
CONECT   37   16                                                      
CONECT   38   16                                                      
CONECT   39   16                                                      
CONECT   40   17                                                      
CONECT   41   17                                                      
CONECT   42   17                                                      
MASTER        0    0    0    0    0    0    0    0   42    0   42    0
END
COMPND    TBP-37 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      20.874  10.169  63.968  1.00  0.00           P  
HETATM    2  O   UNK     1      20.025  10.448  65.131  1.00  0.00           O  
HETATM    3  O   UNK     1      20.087   9.126  63.092  1.00  0.00           O  
HETATM    4  O   UNK     1      22.217   9.430  64.394  1.00  0.00           O  
HETATM    5  O   UNK     1      21.008  11.594  63.289  1.00  0.00           O  
HETATM    6  C   UNK     1      23.557   9.938  64.387  1.00  0.00           C  
HETATM    7  C   UNK     1      20.385   7.719  63.116  1.00  0.00           C  
HETATM    8  C   UNK     1      20.846  11.839  61.946  1.00  0.00           C  
HETATM    9  C   UNK     1      23.469  11.069  65.479  1.00  0.00           C  
HETATM   10  C   UNK     1      23.862  12.431  64.854  1.00  0.00           C  
HETATM   11  C   UNK     1      19.608  12.690  61.927  1.00  0.00           C  
HETATM   12  C   UNK     1      19.868  13.775  60.988  1.00  0.00           C  
HETATM   13  C   UNK     1      20.590   7.467  61.658  1.00  0.00           C  
HETATM   14  C   UNK     1      21.880   6.637  61.365  1.00  0.00           C  
HETATM   15  C   UNK     1      22.665   6.515  62.603  1.00  0.00           C  
HETATM   16  C   UNK     1      24.356  11.917  63.561  1.00  0.00           C  
HETATM   17  C   UNK     1      19.256  13.605  59.577  1.00  0.00           C  
HETATM   18  H   UNK     1      24.309   9.133  64.680  1.00  0.00           H  
HETATM   19  H   UNK     1      23.911  10.303  63.366  1.00  0.00           H  
HETATM   20  H   UNK     1      19.514   7.111  63.531  1.00  0.00           H  
HETATM   21  H   UNK     1      21.264   7.428  63.779  1.00  0.00           H  
HETATM   22  H   UNK     1      20.691  10.870  61.365  1.00  0.00           H  
HETATM   23  H   UNK     1      21.749  12.334  61.459  1.00  0.00           H  
HETATM   24  H   UNK     1      22.402  11.129  65.877  1.00  0.00           H  
HETATM   25  H   UNK     1      24.183  10.826  66.333  1.00  0.00           H  
HETATM   26  H   UNK     1      24.676  12.962  65.449  1.00  0.00           H  
HETATM   27  H   UNK     1      23.039  13.218  64.802  1.00  0.00           H  
HETATM   28  H   UNK     1      19.401  13.109  62.967  1.00  0.00           H  
HETATM   29  H   UNK     1      18.694  12.083  61.614  1.00  0.00           H  
HETATM   30  H   UNK     1      20.463  14.659  61.266  1.00  0.00           H  
HETATM   31  H   UNK     1      20.673   8.470  61.123  1.00  0.00           H  
HETATM   32  H   UNK     1      19.699   6.861  61.285  1.00  0.00           H  
HETATM   33  H   UNK     1      21.590   5.599  60.993  1.00  0.00           H  
HETATM   34  H   UNK     1      22.501   7.162  60.567  1.00  0.00           H  
HETATM   35  H   UNK     1      22.820   5.412  62.848  1.00  0.00           H  
HETATM   36  H   UNK     1      23.677   7.019  62.462  1.00  0.00           H  
HETATM   37  H   UNK     1      22.105   7.018  63.459  1.00  0.00           H  
HETATM   38  H   UNK     1      23.471  11.652  62.893  1.00  0.00           H  
HETATM   39  H   UNK     1      24.990  12.716  63.052  1.00  0.00           H  
HETATM   40  H   UNK     1      24.989  10.986  63.740  1.00  0.00           H  
HETATM   41  H   UNK     1      18.666  12.706  59.337  1.00  0.00           H  
HETATM   42  H   UNK     1      19.409  14.383  58.813  1.00  0.00           H  
CONECT    1    3    5    4    2                                       
CONECT    2    1                                                      
CONECT    3    7    1                                                 
CONECT    4    1    6                                                 
CONECT    5    8    1                                                 
CONECT    6    4    9   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8   11    5   22   23                                       
CONECT    9    6   10   24   25                                       
CONECT   10   16    9   26   27                                       
CONECT   11   12    8   28   29                                       
CONECT   12   17   11   30                                            
CONECT   13   14    7   31   32                                       
CONECT   14   13   15   33   34                                       
CONECT   15   14   35   36   37                                       
CONECT   16   10   38   39   40                                       
CONECT   17   12   41   42                                            
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   13                                                      
CONECT   32   13                                                      
CONECT   33   14                                                      
CONECT   34   14                                                      
CONECT   35   15                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   16                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   17                                                      
CONECT   42   17                                                      
MASTER        0    0    0    0    0    0    0    0   42    0   42    0
END
COMPND    TBP-38 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1       0.297  34.787  42.245  1.00  0.00           P  
HETATM    2  O   UNK     1       0.299  34.279  40.880  1.00  0.00           O  
HETATM    3  O   UNK     1       1.825  34.969  42.813  1.00  0.00           O  
HETATM    4  O   UNK     1      -0.252  36.266  42.266  1.00  0.00           O  
HETATM    5  O   UNK     1      -0.723  34.010  43.275  1.00  0.00           O  
HETATM    6  C   UNK     1      -1.078  36.731  43.224  1.00  0.00           C  
HETATM    7  C   UNK     1       2.985  34.910  42.016  1.00  0.00           C  
HETATM    8  C   UNK     1      -0.302  33.183  44.380  1.00  0.00           C  
HETATM    9  C   UNK     1      -0.323  37.593  44.139  1.00  0.00           C  
HETATM   10  C   UNK     1       1.028  37.928  43.699  1.00  0.00           C  
HETATM   11  C   UNK     1      -0.699  33.942  45.606  1.00  0.00           C  
HETATM   12  C   UNK     1      -1.825  33.293  46.467  1.00  0.00           C  
HETATM   13  C   UNK     1       3.519  36.357  42.104  1.00  0.00           C  
HETATM   14  C   UNK     1       3.563  37.087  40.751  1.00  0.00           C  
HETATM   15  C   UNK     1       2.763  36.168  39.836  1.00  0.00           C  
HETATM   16  C   UNK     1       1.001  39.427  43.637  1.00  0.00           C  
HETATM   17  C   UNK     1      -1.203  33.071  47.913  1.00  0.00           C  
HETATM   18  H   UNK     1      -1.919  37.332  42.743  1.00  0.00           H  
HETATM   19  H   UNK     1      -1.521  35.855  43.803  1.00  0.00           H  
HETATM   20  H   UNK     1       2.733  34.627  40.940  1.00  0.00           H  
HETATM   21  H   UNK     1       3.736  34.124  42.360  1.00  0.00           H  
HETATM   22  H   UNK     1      -0.827  32.172  44.348  1.00  0.00           H  
HETATM   23  H   UNK     1       0.818  32.971  44.353  1.00  0.00           H  
HETATM   24  H   UNK     1      -0.904  38.565  44.270  1.00  0.00           H  
HETATM   25  H   UNK     1      -0.205  37.002  45.107  1.00  0.00           H  
HETATM   26  H   UNK     1       1.249  37.479  42.675  1.00  0.00           H  
HETATM   27  H   UNK     1       1.839  37.522  44.390  1.00  0.00           H  
HETATM   28  H   UNK     1       0.225  34.055  46.263  1.00  0.00           H  
HETATM   29  H   UNK     1      -1.125  34.932  45.233  1.00  0.00           H  
HETATM   30  H   UNK     1      -2.727  33.988  46.528  1.00  0.00           H  
HETATM   31  H   UNK     1      -2.182  32.311  46.013  1.00  0.00           H  
HETATM   32  H   UNK     1       4.576  36.325  42.530  1.00  0.00           H  
HETATM   33  H   UNK     1       2.797  36.936  42.770  1.00  0.00           H  
HETATM   34  H   UNK     1       4.635  37.200  40.382  1.00  0.00           H  
HETATM   35  H   UNK     1       3.143  38.146  40.799  1.00  0.00           H  
HETATM   36  H   UNK     1       1.649  36.338  40.005  1.00  0.00           H  
HETATM   37  H   UNK     1       3.022  36.396  38.749  1.00  0.00           H  
HETATM   38  H   UNK     1       3.022  35.082  40.069  1.00  0.00           H  
HETATM   39  H   UNK     1      -0.080  39.788  43.622  1.00  0.00           H  
HETATM   40  H   UNK     1       1.532  39.855  44.551  1.00  0.00           H  
HETATM   41  H   UNK     1       1.532  39.777  42.690  1.00  0.00           H  
HETATM   42  H   UNK     1      -1.113  31.954  48.122  1.00  0.00           H  
HETATM   43  H   UNK     1      -0.169  33.550  47.960  1.00  0.00           H  
HETATM   44  H   UNK     1      -1.880  33.550  48.696  1.00  0.00           H  
CONECT    1    2    4    3    5                                       
CONECT    2    1                                                      
CONECT    3    7    1                                                 
CONECT    4    1    6                                                 
CONECT    5    1    8                                                 
CONECT    6    4    9   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8    5   11   22   23                                       
CONECT    9    6   10   24   25                                       
CONECT   10   16    9   26   27                                       
CONECT   11    8   12   28   29                                       
CONECT   12   11   17   30   31                                       
CONECT   13   14    7   32   33                                       
CONECT   14   15   13   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    TBP-39 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      30.038  41.244  52.468  1.00  0.00           P  
HETATM    2  O   UNK     1      29.410  42.316  53.301  1.00  0.00           O  
HETATM    3  O   UNK     1      29.192  41.313  51.132  1.00  0.00           O  
HETATM    4  O   UNK     1      31.586  41.555  52.196  1.00  0.00           O  
HETATM    5  O   UNK     1      29.943  39.706  53.053  1.00  0.00           O  
HETATM    6  C   UNK     1      32.593  40.817  52.893  1.00  0.00           C  
HETATM    7  C   UNK     1      29.787  41.345  49.936  1.00  0.00           C  
HETATM    8  C   UNK     1      28.906  38.882  52.649  1.00  0.00           C  
HETATM    9  C   UNK     1      33.288  39.971  51.796  1.00  0.00           C  
HETATM   10  C   UNK     1      32.668  39.990  50.401  1.00  0.00           C  
HETATM   11  C   UNK     1      29.556  37.469  52.571  1.00  0.00           C  
HETATM   12  C   UNK     1      31.049  37.375  52.552  1.00  0.00           C  
HETATM   13  C   UNK     1      29.190  40.232  49.114  1.00  0.00           C  
HETATM   14  C   UNK     1      27.980  39.686  49.870  1.00  0.00           C  
HETATM   15  C   UNK     1      27.824  38.211  49.824  1.00  0.00           C  
HETATM   16  C   UNK     1      32.180  38.554  50.048  1.00  0.00           C  
HETATM   17  C   UNK     1      31.478  36.167  53.429  1.00  0.00           C  
HETATM   18  H   UNK     1      32.124  40.144  53.685  1.00  0.00           H  
HETATM   19  H   UNK     1      33.325  41.498  53.443  1.00  0.00           H  
HETATM   20  H   UNK     1      30.910  41.184  50.054  1.00  0.00           H  
HETATM   21  H   UNK     1      29.629  42.354  49.430  1.00  0.00           H  
HETATM   22  H   UNK     1      28.507  39.202  51.630  1.00  0.00           H  
HETATM   23  H   UNK     1      28.016  38.917  53.360  1.00  0.00           H  
HETATM   24  H   UNK     1      33.296  38.888  52.152  1.00  0.00           H  
HETATM   25  H   UNK     1      34.316  40.445  51.666  1.00  0.00           H  
HETATM   26  H   UNK     1      33.448  40.327  49.640  1.00  0.00           H  
HETATM   27  H   UNK     1      31.789  40.715  50.378  1.00  0.00           H  
HETATM   28  H   UNK     1      29.174  36.974  51.617  1.00  0.00           H  
HETATM   29  H   UNK     1      29.255  36.966  53.549  1.00  0.00           H  
HETATM   30  H   UNK     1      31.412  37.221  51.482  1.00  0.00           H  
HETATM   31  H   UNK     1      31.507  38.336  52.960  1.00  0.00           H  
HETATM   32  H   UNK     1      29.959  39.405  48.964  1.00  0.00           H  
HETATM   33  H   UNK     1      28.874  40.621  48.089  1.00  0.00           H  
HETATM   34  H   UNK     1      27.276  40.339  50.410  1.00  0.00           H  
HETATM   35  H   UNK     1      28.552  37.597  49.272  1.00  0.00           H  
HETATM   36  H   UNK     1      26.979  37.731  50.343  1.00  0.00           H  
HETATM   37  H   UNK     1      31.040  38.530  50.042  1.00  0.00           H  
HETATM   38  H   UNK     1      32.571  38.262  49.018  1.00  0.00           H  
HETATM   39  H   UNK     1      32.571  37.818  50.826  1.00  0.00           H  
HETATM   40  H   UNK     1      30.550  35.631  53.818  1.00  0.00           H  
HETATM   41  H   UNK     1      32.100  35.445  52.803  1.00  0.00           H  
HETATM   42  H   UNK     1      32.099  36.539  54.309  1.00  0.00           H  
CONECT    1    3    4    5    2                                       
CONECT    2    1                                                      
CONECT    3    7    1                                                 
CONECT    4    1    6                                                 
CONECT    5    1    8                                                 
CONECT    6    9    4   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8   11    5   22   23                                       
CONECT    9   10    6   24   25                                       
CONECT   10   16    9   26   27                                       
CONECT   11   12    8   28   29                                       
CONECT   12   11   17   30   31                                       
CONECT   13   14    7   32   33                                       
CONECT   14   13   15   34                                            
CONECT   15   14   35   36                                            
CONECT   16   10   37   38   39                                       
CONECT   17   12   40   41   42                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   15                                                      
CONECT   36   15                                                      
CONECT   37   16                                                      
CONECT   38   16                                                      
CONECT   39   16                                                      
CONECT   40   17                                                      
CONECT   41   17                                                      
CONECT   42   17                                                      
MASTER        0    0    0    0    0    0    0    0   42    0   42    0
END
COMPND    TBP-40 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      10.874  28.162  50.134  1.00  0.00           P  
HETATM    2  O   UNK     1      11.425  29.084  51.118  1.00  0.00           O  
HETATM    3  O   UNK     1      10.651  26.666  50.737  1.00  0.00           O  
HETATM    4  O   UNK     1       9.611  28.811  49.569  1.00  0.00           O  
HETATM    5  O   UNK     1      12.062  27.906  49.100  1.00  0.00           O  
HETATM    6  C   UNK     1       8.319  28.288  49.802  1.00  0.00           C  
HETATM    7  C   UNK     1      10.997  25.576  50.038  1.00  0.00           C  
HETATM    8  C   UNK     1      12.182  28.522  47.787  1.00  0.00           C  
HETATM    9  C   UNK     1       7.415  29.363  50.484  1.00  0.00           C  
HETATM   10  C   UNK     1       8.016  30.781  50.366  1.00  0.00           C  
HETATM   11  C   UNK     1      11.034  27.755  46.995  1.00  0.00           C  
HETATM   12  C   UNK     1      11.122  26.883  45.718  1.00  0.00           C  
HETATM   13  C   UNK     1      12.255  25.044  50.631  1.00  0.00           C  
HETATM   14  C   UNK     1      13.564  24.994  49.852  1.00  0.00           C  
HETATM   15  C   UNK     1      13.809  23.681  49.178  1.00  0.00           C  
HETATM   16  C   UNK     1       7.240  31.702  49.464  1.00  0.00           C  
HETATM   17  C   UNK     1      10.342  27.476  44.593  1.00  0.00           C  
HETATM   18  H   UNK     1       7.853  27.981  48.808  1.00  0.00           H  
HETATM   19  H   UNK     1       8.402  27.382  50.489  1.00  0.00           H  
HETATM   20  H   UNK     1      11.169  25.853  48.945  1.00  0.00           H  
HETATM   21  H   UNK     1      10.170  24.793  50.080  1.00  0.00           H  
HETATM   22  H   UNK     1      13.208  28.333  47.326  1.00  0.00           H  
HETATM   23  H   UNK     1      12.080  29.657  47.785  1.00  0.00           H  
HETATM   24  H   UNK     1       6.391  29.355  49.985  1.00  0.00           H  
HETATM   25  H   UNK     1       7.335  29.105  51.592  1.00  0.00           H  
HETATM   26  H   UNK     1       9.076  30.688  49.958  1.00  0.00           H  
HETATM   27  H   UNK     1       7.986  31.240  51.410  1.00  0.00           H  
HETATM   28  H   UNK     1      10.288  28.573  46.723  1.00  0.00           H  
HETATM   29  H   UNK     1      10.871  26.911  47.744  1.00  0.00           H  
HETATM   30  H   UNK     1      10.708  25.846  45.949  1.00  0.00           H  
HETATM   31  H   UNK     1      12.216  26.823  45.402  1.00  0.00           H  
HETATM   32  H   UNK     1      12.029  23.970  50.943  1.00  0.00           H  
HETATM   33  H   UNK     1      12.486  25.821  51.432  1.00  0.00           H  
HETATM   34  H   UNK     1      14.422  25.193  50.575  1.00  0.00           H  
HETATM   35  H   UNK     1      13.496  25.783  49.032  1.00  0.00           H  
HETATM   36  H   UNK     1      12.811  23.191  48.926  1.00  0.00           H  
HETATM   37  H   UNK     1      14.401  23.851  48.219  1.00  0.00           H  
HETATM   38  H   UNK     1      14.401  23.001  49.875  1.00  0.00           H  
HETATM   39  H   UNK     1       6.123  31.540  49.623  1.00  0.00           H  
HETATM   40  H   UNK     1       7.505  32.784  49.707  1.00  0.00           H  
HETATM   41  H   UNK     1       7.505  31.481  48.377  1.00  0.00           H  
HETATM   42  H   UNK     1       9.900  26.642  43.955  1.00  0.00           H  
HETATM   43  H   UNK     1       9.501  28.120  45.013  1.00  0.00           H  
HETATM   44  H   UNK     1      11.031  28.120  43.952  1.00  0.00           H  
CONECT    1    5    4    3    2                                       
CONECT    2    1                                                      
CONECT    3    7    1                                                 
CONECT    4    6    1                                                 
CONECT    5    8    1                                                 
CONECT    6    4    9   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8   11    5   22   23                                       
CONECT    9    6   10   24   25                                       
CONECT   10   16    9   26   27                                       
CONECT   11   12    8   28   29                                       
CONECT   12   17   11   30   31                                       
CONECT   13   14    7   32   33                                       
CONECT   14   15   13   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    TBP-41 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      25.180  34.041  48.848  1.00  0.00           P  
HETATM    2  O   UNK     1      26.201  35.157  48.822  1.00  0.00           O  
HETATM    3  O   UNK     1      23.857  34.766  48.842  1.00  0.00           O  
HETATM    4  O   UNK     1      25.109  33.036  50.047  1.00  0.00           O  
HETATM    5  O   UNK     1      25.218  33.008  47.605  1.00  0.00           O  
HETATM    6  C   UNK     1      24.849  31.661  50.054  1.00  0.00           C  
HETATM    7  C   UNK     1      23.780  36.174  49.068  1.00  0.00           C  
HETATM    8  C   UNK     1      24.161  33.017  46.687  1.00  0.00           C  
HETATM    9  C   UNK     1      23.365  31.632  49.580  1.00  0.00           C  
HETATM   10  C   UNK     1      22.553  31.175  50.780  1.00  0.00           C  
HETATM   11  C   UNK     1      24.656  33.189  45.243  1.00  0.00           C  
HETATM   12  C   UNK     1      24.316  31.963  44.309  1.00  0.00           C  
HETATM   13  C   UNK     1      23.313  37.075  47.911  1.00  0.00           C  
HETATM   14  C   UNK     1      24.508  37.741  47.287  1.00  0.00           C  
HETATM   15  C   UNK     1      24.513  39.245  47.549  1.00  0.00           C  
HETATM   16  C   UNK     1      21.548  32.104  51.292  1.00  0.00           C  
HETATM   17  C   UNK     1      23.457  32.507  43.150  1.00  0.00           C  
HETATM   18  H   UNK     1      24.963  31.218  51.098  1.00  0.00           H  
HETATM   19  H   UNK     1      25.559  31.047  49.406  1.00  0.00           H  
HETATM   20  H   UNK     1      24.822  36.525  49.369  1.00  0.00           H  
HETATM   21  H   UNK     1      22.966  36.288  49.858  1.00  0.00           H  
HETATM   22  H   UNK     1      23.460  33.880  46.941  1.00  0.00           H  
HETATM   23  H   UNK     1      23.623  32.015  46.759  1.00  0.00           H  
HETATM   24  H   UNK     1      23.034  32.672  49.251  1.00  0.00           H  
HETATM   25  H   UNK     1      23.223  30.935  48.690  1.00  0.00           H  
HETATM   26  H   UNK     1      22.714  30.188  51.243  1.00  0.00           H  
HETATM   27  H   UNK     1      25.787  33.325  45.263  1.00  0.00           H  
HETATM   28  H   UNK     1      24.119  34.097  44.811  1.00  0.00           H  
HETATM   29  H   UNK     1      23.734  31.175  44.893  1.00  0.00           H  
HETATM   30  H   UNK     1      25.268  31.472  43.917  1.00  0.00           H  
HETATM   31  H   UNK     1      22.600  37.870  48.311  1.00  0.00           H  
HETATM   32  H   UNK     1      22.775  36.444  47.129  1.00  0.00           H  
HETATM   33  H   UNK     1      24.485  37.561  46.161  1.00  0.00           H  
HETATM   34  H   UNK     1      25.448  37.294  47.751  1.00  0.00           H  
HETATM   35  H   UNK     1      23.440  39.624  47.615  1.00  0.00           H  
HETATM   36  H   UNK     1      25.052  39.458  48.531  1.00  0.00           H  
HETATM   37  H   UNK     1      25.052  39.777  46.697  1.00  0.00           H  
HETATM   38  H   UNK     1      21.408  33.085  50.809  1.00  0.00           H  
HETATM   39  H   UNK     1      20.930  31.825  52.160  1.00  0.00           H  
HETATM   40  H   UNK     1      23.019  31.636  42.559  1.00  0.00           H  
HETATM   41  H   UNK     1      22.611  33.144  43.571  1.00  0.00           H  
HETATM   42  H   UNK     1      24.106  33.144  42.463  1.00  0.00           H  
CONECT    1    5    2    3    4                                       
CONECT    2    1                                                      
CONECT    3    1    7                                                 
CONECT    4    1    6                                                 
CONECT    5    8    1                                                 
CONECT    6    9    4   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8   11    5   22   23                                       
CONECT    9    6   10   24   25                                       
CONECT   10    9   16   26                                            
CONECT   11   12    8   27   28                                       
CONECT   12   17   11   29   30                                       
CONECT   13   14    7   31   32                                       
CONECT   14   15   13   33   34                                       
CONECT   15   14   35   36   37                                       
CONECT   16   10   38   39                                            
CONECT   17   12   40   41   42                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   11                                                      
CONECT   28   11                                                      
CONECT   29   12                                                      
CONECT   30   12                                                      
CONECT   31   13                                                      
CONECT   32   13                                                      
CONECT   33   14                                                      
CONECT   34   14                                                      
CONECT   35   15                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   16                                                      
CONECT   39   16                                                      
CONECT   40   17                                                      
CONECT   41   17                                                      
CONECT   42   17                                                      
MASTER        0    0    0    0    0    0    0    0   42    0   42    0
END
COMPND    TBP-42 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      24.609   9.204  22.928  1.00  0.00           P  
HETATM    2  O   UNK     1      24.023   8.584  21.639  1.00  0.00           O  
HETATM    3  O   UNK     1      24.370  10.787  22.764  1.00  0.00           O  
HETATM    4  O   UNK     1      26.055   8.685  23.251  1.00  0.00           O  
HETATM    5  O   UNK     1      23.450   8.855  23.921  1.00  0.00           O  
HETATM    6  C   UNK     1      26.733   7.620  22.566  1.00  0.00           C  
HETATM    7  C   UNK     1      25.374  11.683  23.161  1.00  0.00           C  
HETATM    8  C   UNK     1      23.696   8.396  25.304  1.00  0.00           C  
HETATM    9  C   UNK     1      27.017   6.510  23.566  1.00  0.00           C  
HETATM   10  C   UNK     1      26.137   5.354  23.136  1.00  0.00           C  
HETATM   11  C   UNK     1      22.987   9.380  26.213  1.00  0.00           C  
HETATM   12  C   UNK     1      22.283   8.704  27.319  1.00  0.00           C  
HETATM   13  C   UNK     1      26.048  11.557  24.508  1.00  0.00           C  
HETATM   14  C   UNK     1      26.357  13.003  24.903  1.00  0.00           C  
HETATM   15  C   UNK     1      27.852  12.681  24.953  1.00  0.00           C  
HETATM   16  C   UNK     1      27.050   4.191  22.752  1.00  0.00           C  
HETATM   17  C   UNK     1      20.809   8.805  26.981  1.00  0.00           C  
HETATM   18  H   UNK     1      26.073   7.222  21.726  1.00  0.00           H  
HETATM   19  H   UNK     1      27.708   8.002  22.116  1.00  0.00           H  
HETATM   20  H   UNK     1      26.200  11.610  22.379  1.00  0.00           H  
HETATM   21  H   UNK     1      24.805  12.666  23.259  1.00  0.00           H  
HETATM   22  H   UNK     1      23.274   7.347  25.453  1.00  0.00           H  
HETATM   23  H   UNK     1      24.812   8.352  25.534  1.00  0.00           H  
HETATM   24  H   UNK     1      28.117   6.211  23.530  1.00  0.00           H  
HETATM   25  H   UNK     1      26.801   6.835  24.637  1.00  0.00           H  
HETATM   26  H   UNK     1      25.503   5.662  22.240  1.00  0.00           H  
HETATM   27  H   UNK     1      25.438   5.049  23.983  1.00  0.00           H  
HETATM   28  H   UNK     1      23.757  10.098  26.650  1.00  0.00           H  
HETATM   29  H   UNK     1      22.211   9.937  25.590  1.00  0.00           H  
HETATM   30  H   UNK     1      22.602   7.611  27.387  1.00  0.00           H  
HETATM   31  H   UNK     1      22.520   9.180  28.327  1.00  0.00           H  
HETATM   32  H   UNK     1      25.350  11.070  25.267  1.00  0.00           H  
HETATM   33  H   UNK     1      26.980  10.903  24.473  1.00  0.00           H  
HETATM   34  H   UNK     1      26.075  13.771  24.110  1.00  0.00           H  
HETATM   35  H   UNK     1      25.842  13.474  25.804  1.00  0.00           H  
HETATM   36  H   UNK     1      27.998  11.551  24.958  1.00  0.00           H  
HETATM   37  H   UNK     1      28.367  13.127  24.039  1.00  0.00           H  
HETATM   38  H   UNK     1      28.305  13.127  25.900  1.00  0.00           H  
HETATM   39  H   UNK     1      26.415   3.292  22.454  1.00  0.00           H  
HETATM   40  H   UNK     1      27.708   4.499  21.873  1.00  0.00           H  
HETATM   41  H   UNK     1      27.707   3.915  23.641  1.00  0.00           H  
HETATM   42  H   UNK     1      20.369   7.758  26.879  1.00  0.00           H  
HETATM   43  H   UNK     1      20.266   9.367  27.811  1.00  0.00           H  
HETATM   44  H   UNK     1      20.684   9.367  25.996  1.00  0.00           H  
CONECT    1    2    3    4    5                                       
CONECT    2    1                                                      
CONECT    3    1    7                                                 
CONECT    4    6    1                                                 
CONECT    5    1    8                                                 
CONECT    6    4    9   18   19                                       
CONECT    7    3   13   20   21                                       
CONECT    8    5   11   22   23                                       
CONECT    9    6   10   24   25                                       
CONECT   10   16    9   26   27                                       
CONECT   11    8   12   28   29                                       
CONECT   12   11   17   30   31                                       
CONECT   13    7   14   32   33                                       
CONECT   14   13   15   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    TBP-43 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      46.047  12.043  22.993  1.00  0.00           P  
HETATM    2  O   UNK     1      46.686  12.230  21.632  1.00  0.00           O  
HETATM    3  O   UNK     1      47.163  11.581  24.044  1.00  0.00           O  
HETATM    4  O   UNK     1      44.631  11.242  22.914  1.00  0.00           O  
HETATM    5  O   UNK     1      45.501  13.459  23.442  1.00  0.00           O  
HETATM    6  C   UNK     1      44.544   9.972  23.551  1.00  0.00           C  
HETATM    7  C   UNK     1      48.462  11.292  23.645  1.00  0.00           C  
HETATM    8  C   UNK     1      45.968  14.092  24.601  1.00  0.00           C  
HETATM    9  C   UNK     1      44.186  10.097  24.985  1.00  0.00           C  
HETATM   10  C   UNK     1      43.275   8.977  25.556  1.00  0.00           C  
HETATM   11  C   UNK     1      44.879  13.737  25.653  1.00  0.00           C  
HETATM   12  C   UNK     1      45.478  13.412  27.040  1.00  0.00           C  
HETATM   13  C   UNK     1      48.885   9.896  24.051  1.00  0.00           C  
HETATM   14  C   UNK     1      47.914   9.177  25.068  1.00  0.00           C  
HETATM   15  C   UNK     1      47.629   7.862  24.357  1.00  0.00           C  
HETATM   16  C   UNK     1      42.961   8.128  24.282  1.00  0.00           C  
HETATM   17  C   UNK     1      46.924  13.855  26.977  1.00  0.00           C  
HETATM   18  H   UNK     1      43.746   9.350  23.025  1.00  0.00           H  
HETATM   19  H   UNK     1      45.566   9.471  23.483  1.00  0.00           H  
HETATM   20  H   UNK     1      48.526  11.380  22.510  1.00  0.00           H  
HETATM   21  H   UNK     1      49.160  12.034  24.157  1.00  0.00           H  
HETATM   22  H   UNK     1      46.986  13.683  24.910  1.00  0.00           H  
HETATM   23  H   UNK     1      46.120  15.215  24.471  1.00  0.00           H  
HETATM   24  H   UNK     1      45.154  10.101  25.587  1.00  0.00           H  
HETATM   25  H   UNK     1      43.582  11.060  25.070  1.00  0.00           H  
HETATM   26  H   UNK     1      42.322   9.410  26.009  1.00  0.00           H  
HETATM   27  H   UNK     1      43.756   8.379  26.398  1.00  0.00           H  
HETATM   28  H   UNK     1      44.171  14.624  25.759  1.00  0.00           H  
HETATM   29  H   UNK     1      44.334  12.806  25.285  1.00  0.00           H  
HETATM   30  H   UNK     1      44.923  13.983  27.856  1.00  0.00           H  
HETATM   31  H   UNK     1      45.389  12.303  27.287  1.00  0.00           H  
HETATM   32  H   UNK     1      48.948   9.257  23.109  1.00  0.00           H  
HETATM   33  H   UNK     1      49.884  10.009  24.588  1.00  0.00           H  
HETATM   34  H   UNK     1      48.423   9.002  26.073  1.00  0.00           H  
HETATM   35  H   UNK     1      46.978   9.778  25.313  1.00  0.00           H  
HETATM   36  H   UNK     1      46.503   7.710  24.275  1.00  0.00           H  
HETATM   37  H   UNK     1      48.086   7.888  23.313  1.00  0.00           H  
HETATM   38  H   UNK     1      48.086   7.003  24.951  1.00  0.00           H  
HETATM   39  H   UNK     1      41.832   8.041  24.152  1.00  0.00           H  
HETATM   40  H   UNK     1      43.412   8.637  23.367  1.00  0.00           H  
HETATM   41  H   UNK     1      43.411   7.088  24.400  1.00  0.00           H  
HETATM   42  H   UNK     1      47.602  12.939  26.947  1.00  0.00           H  
HETATM   43  H   UNK     1      47.090  14.480  26.038  1.00  0.00           H  
HETATM   44  H   UNK     1      47.171  14.480  27.898  1.00  0.00           H  
CONECT    1    2    4    5    3                                       
CONECT    2    1                                                      
CONECT    3    1    7                                                 
CONECT    4    1    6                                                 
CONECT    5    1    8                                                 
CONECT    6    4    9   18   19                                       
CONECT    7    3   13   20   21                                       
CONECT    8    5   11   22   23                                       
CONECT    9    6   10   24   25                                       
CONECT   10   16    9   26   27                                       
CONECT   11    8   12   28   29                                       
CONECT   12   11   17   30   31                                       
CONECT   13    7   14   32   33                                       
CONECT   14   13   15   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    TBP-44 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1       2.306  17.264  46.319  1.00  0.00           P  
HETATM    2  O   UNK     1       3.253  16.152  46.443  1.00  0.00           O  
HETATM    3  O   UNK     1       3.087  18.539  45.666  1.00  0.00           O  
HETATM    4  O   UNK     1       1.838  17.811  47.791  1.00  0.00           O  
HETATM    5  O   UNK     1       1.095  16.765  45.350  1.00  0.00           O  
HETATM    6  C   UNK     1       0.529  17.467  48.118  1.00  0.00           C  
HETATM    7  C   UNK     1       4.506  18.404  45.334  1.00  0.00           C  
HETATM    8  C   UNK     1       1.267  15.552  44.663  1.00  0.00           C  
HETATM    9  C   UNK     1       0.619  16.587  49.326  1.00  0.00           C  
HETATM   10  C   UNK     1       2.044  16.178  49.624  1.00  0.00           C  
HETATM   11  C   UNK     1       0.241  14.659  45.362  1.00  0.00           C  
HETATM   12  C   UNK     1       1.070  13.735  46.238  1.00  0.00           C  
HETATM   13  C   UNK     1       4.393  18.350  43.827  1.00  0.00           C  
HETATM   14  C   UNK     1       4.430  19.609  42.946  1.00  0.00           C  
HETATM   15  C   UNK     1       4.520  20.748  43.904  1.00  0.00           C  
HETATM   16  C   UNK     1       2.052  14.672  49.875  1.00  0.00           C  
HETATM   17  C   UNK     1       0.946  12.225  46.045  1.00  0.00           C  
HETATM   18  H   UNK     1      -0.078  18.402  48.355  1.00  0.00           H  
HETATM   19  H   UNK     1       0.011  16.934  47.254  1.00  0.00           H  
HETATM   20  H   UNK     1       4.957  17.449  45.763  1.00  0.00           H  
HETATM   21  H   UNK     1       5.186  19.222  45.745  1.00  0.00           H  
HETATM   22  H   UNK     1       1.034  15.665  43.553  1.00  0.00           H  
HETATM   23  H   UNK     1       2.333  15.147  44.694  1.00  0.00           H  
HETATM   24  H   UNK     1       0.202  17.151  50.224  1.00  0.00           H  
HETATM   25  H   UNK     1       0.017  15.641  49.118  1.00  0.00           H  
HETATM   26  H   UNK     1       2.713  16.427  48.735  1.00  0.00           H  
HETATM   27  H   UNK     1       2.437  16.737  50.537  1.00  0.00           H  
HETATM   28  H   UNK     1      -0.470  15.284  45.997  1.00  0.00           H  
HETATM   29  H   UNK     1      -0.409  14.086  44.621  1.00  0.00           H  
HETATM   30  H   UNK     1       1.750  14.147  47.000  1.00  0.00           H  
HETATM   31  H   UNK     1       3.400  17.837  43.603  1.00  0.00           H  
HETATM   32  H   UNK     1       5.370  17.837  43.539  1.00  0.00           H  
HETATM   33  H   UNK     1       5.339  19.591  42.259  1.00  0.00           H  
HETATM   34  H   UNK     1       3.513  19.688  42.273  1.00  0.00           H  
HETATM   35  H   UNK     1       3.470  21.088  44.191  1.00  0.00           H  
HETATM   36  H   UNK     1       5.079  20.414  44.840  1.00  0.00           H  
HETATM   37  H   UNK     1       5.079  21.612  43.415  1.00  0.00           H  
HETATM   38  H   UNK     1       0.979  14.290  49.938  1.00  0.00           H  
HETATM   39  H   UNK     1       2.591  14.147  49.019  1.00  0.00           H  
HETATM   40  H   UNK     1       2.591  14.453  50.855  1.00  0.00           H  
HETATM   41  H   UNK     1       0.263  11.822  45.281  1.00  0.00           H  
HETATM   42  H   UNK     1       1.539  11.539  46.671  1.00  0.00           H  
CONECT    1    5    3    2    4                                       
CONECT    2    1                                                      
CONECT    3    7    1                                                 
CONECT    4    1    6                                                 
CONECT    5    8    1                                                 
CONECT    6    4    9   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8    5   11   22   23                                       
CONECT    9    6   10   24   25                                       
CONECT   10    9   16   26   27                                       
CONECT   11    8   12   28   29                                       
CONECT   12   11   17   30                                            
CONECT   13   14    7   31   32                                       
CONECT   14   13   15   33   34                                       
CONECT   15   14   35   36   37                                       
CONECT   16   10   38   39   40                                       
CONECT   17   12   41   42                                            
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   13                                                      
CONECT   32   13                                                      
CONECT   33   14                                                      
CONECT   34   14                                                      
CONECT   35   15                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   16                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   17                                                      
CONECT   42   17                                                      
MASTER        0    0    0    0    0    0    0    0   42    0   42    0
END
COMPND    TBP-45 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      13.286   4.828  28.233  1.00  0.00           P  
HETATM    2  O   UNK     1      13.000   4.337  26.851  1.00  0.00           O  
HETATM    3  O   UNK     1      12.985   3.515  29.144  1.00  0.00           O  
HETATM    4  O   UNK     1      12.304   5.991  28.620  1.00  0.00           O  
HETATM    5  O   UNK     1      14.841   5.180  28.227  1.00  0.00           O  
HETATM    6  C   UNK     1      12.884   7.115  29.072  1.00  0.00           C  
HETATM    7  C   UNK     1      14.112   2.941  29.743  1.00  0.00           C  
HETATM    8  C   UNK     1      15.743   5.114  27.070  1.00  0.00           C  
HETATM    9  C   UNK     1      12.797   7.305  30.515  1.00  0.00           C  
HETATM   10  C   UNK     1      13.981   6.837  31.253  1.00  0.00           C  
HETATM   11  C   UNK     1      17.208   4.978  27.510  1.00  0.00           C  
HETATM   12  C   UNK     1      17.649   5.263  28.931  1.00  0.00           C  
HETATM   13  C   UNK     1      14.018   3.292  31.181  1.00  0.00           C  
HETATM   14  C   UNK     1      14.106   2.140  32.191  1.00  0.00           C  
HETATM   15  C   UNK     1      15.022   2.499  33.323  1.00  0.00           C  
HETATM   16  C   UNK     1      15.088   7.761  31.723  1.00  0.00           C  
HETATM   17  C   UNK     1      18.361   3.960  29.309  1.00  0.00           C  
HETATM   18  H   UNK     1      13.987   7.087  28.783  1.00  0.00           H  
HETATM   19  H   UNK     1      12.319   7.984  28.598  1.00  0.00           H  
HETATM   20  H   UNK     1      14.103   1.810  29.607  1.00  0.00           H  
HETATM   21  H   UNK     1      15.080   3.324  29.277  1.00  0.00           H  
HETATM   22  H   UNK     1      15.627   6.067  26.454  1.00  0.00           H  
HETATM   23  H   UNK     1      15.466   4.198  26.451  1.00  0.00           H  
HETATM   24  H   UNK     1      12.663   8.418  30.722  1.00  0.00           H  
HETATM   25  H   UNK     1      11.915   6.682  30.877  1.00  0.00           H  
HETATM   26  H   UNK     1      14.068   5.762  31.475  1.00  0.00           H  
HETATM   27  H   UNK     1      17.508   3.900  27.293  1.00  0.00           H  
HETATM   28  H   UNK     1      17.712   5.820  26.929  1.00  0.00           H  
HETATM   29  H   UNK     1      18.361   6.153  28.973  1.00  0.00           H  
HETATM   30  H   UNK     1      16.793   5.541  29.631  1.00  0.00           H  
HETATM   31  H   UNK     1      14.866   4.018  31.414  1.00  0.00           H  
HETATM   32  H   UNK     1      12.968   3.718  31.312  1.00  0.00           H  
HETATM   33  H   UNK     1      13.065   1.924  32.605  1.00  0.00           H  
HETATM   34  H   UNK     1      14.518   1.218  31.662  1.00  0.00           H  
HETATM   35  H   UNK     1      15.417   1.547  33.810  1.00  0.00           H  
HETATM   36  H   UNK     1      15.897   3.112  32.924  1.00  0.00           H  
HETATM   37  H   UNK     1      14.450   3.112  34.096  1.00  0.00           H  
HETATM   38  H   UNK     1      15.030   8.841  31.516  1.00  0.00           H  
HETATM   39  H   UNK     1      15.951   7.352  32.272  1.00  0.00           H  
HETATM   40  H   UNK     1      17.587   3.157  29.542  1.00  0.00           H  
HETATM   41  H   UNK     1      19.014   3.617  28.439  1.00  0.00           H  
HETATM   42  H   UNK     1      19.014   4.136  30.227  1.00  0.00           H  
CONECT    1    2    5    4    3                                       
CONECT    2    1                                                      
CONECT    3    1    7                                                 
CONECT    4    1    6                                                 
CONECT    5    8    1                                                 
CONECT    6    4    9   18   19                                       
CONECT    7    3   13   20   21                                       
CONECT    8   11    5   22   23                                       
CONECT    9    6   10   24   25                                       
CONECT   10    9   16   26                                            
CONECT   11    8   12   27   28                                       
CONECT   12   11   17   29   30                                       
CONECT   13    7   14   31   32                                       
CONECT   14   13   15   33   34                                       
CONECT   15   14   35   36   37                                       
CONECT   16   10   38   39                                            
CONECT   17   12   40   41   42                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   11                                                      
CONECT   28   11                                                      
CONECT   29   12                                                      
CONECT   30   12                                                      
CONECT   31   13                                                      
CONECT   32   13                                                      
CONECT   33   14                                                      
CONECT   34   14                                                      
CONECT   35   15                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   16                                                      
CONECT   39   16                                                      
CONECT   40   17                                                      
CONECT   41   17                                                      
CONECT   42   17                                                      
MASTER        0    0    0    0    0    0    0    0   42    0   42    0
END
COMPND    TBP-46 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      24.471  19.113  69.674  1.00  0.00           P  
HETATM    2  O   UNK     1      24.985  19.517  71.027  1.00  0.00           O  
HETATM    3  O   UNK     1      25.530  18.181  69.019  1.00  0.00           O  
HETATM    4  O   UNK     1      24.678  20.420  68.727  1.00  0.00           O  
HETATM    5  O   UNK     1      23.029  18.544  69.548  1.00  0.00           O  
HETATM    6  C   UNK     1      23.580  21.065  68.048  1.00  0.00           C  
HETATM    7  C   UNK     1      26.109  18.528  67.758  1.00  0.00           C  
HETATM    8  C   UNK     1      22.915  17.226  69.013  1.00  0.00           C  
HETATM    9  C   UNK     1      23.921  21.344  66.674  1.00  0.00           C  
HETATM   10  C   UNK     1      23.000  20.725  65.615  1.00  0.00           C  
HETATM   11  C   UNK     1      22.323  17.306  67.604  1.00  0.00           C  
HETATM   12  C   UNK     1      20.932  16.673  67.509  1.00  0.00           C  
HETATM   13  C   UNK     1      27.596  18.720  67.785  1.00  0.00           C  
HETATM   14  C   UNK     1      28.173  20.027  67.176  1.00  0.00           C  
HETATM   15  C   UNK     1      29.454  19.533  66.627  1.00  0.00           C  
HETATM   16  C   UNK     1      21.787  20.100  66.308  1.00  0.00           C  
HETATM   17  C   UNK     1      19.800  17.499  66.871  1.00  0.00           C  
HETATM   18  H   UNK     1      23.336  22.044  68.579  1.00  0.00           H  
HETATM   19  H   UNK     1      22.679  20.367  68.065  1.00  0.00           H  
HETATM   20  H   UNK     1      25.632  19.501  67.403  1.00  0.00           H  
HETATM   21  H   UNK     1      25.910  17.651  67.059  1.00  0.00           H  
HETATM   22  H   UNK     1      22.233  16.601  69.679  1.00  0.00           H  
HETATM   23  H   UNK     1      23.945  16.739  68.970  1.00  0.00           H  
HETATM   24  H   UNK     1      24.976  20.955  66.490  1.00  0.00           H  
HETATM   25  H   UNK     1      23.814  22.473  66.554  1.00  0.00           H  
HETATM   26  H   UNK     1      23.567  19.921  65.039  1.00  0.00           H  
HETATM   27  H   UNK     1      22.653  21.532  64.889  1.00  0.00           H  
HETATM   28  H   UNK     1      23.020  16.763  66.884  1.00  0.00           H  
HETATM   29  H   UNK     1      22.216  18.410  67.339  1.00  0.00           H  
HETATM   30  H   UNK     1      20.746  15.655  67.887  1.00  0.00           H  
HETATM   31  H   UNK     1      28.061  17.848  67.218  1.00  0.00           H  
HETATM   32  H   UNK     1      27.855  18.784  68.893  1.00  0.00           H  
HETATM   33  H   UNK     1      28.338  20.824  67.974  1.00  0.00           H  
HETATM   34  H   UNK     1      27.494  20.532  66.412  1.00  0.00           H  
HETATM   35  H   UNK     1      29.453  18.393  66.627  1.00  0.00           H  
HETATM   36  H   UNK     1      29.580  19.913  65.559  1.00  0.00           H  
HETATM   37  H   UNK     1      30.314  19.913  67.270  1.00  0.00           H  
HETATM   38  H   UNK     1      21.867  18.964  66.263  1.00  0.00           H  
HETATM   39  H   UNK     1      21.758  20.436  67.397  1.00  0.00           H  
HETATM   40  H   UNK     1      20.834  20.436  65.781  1.00  0.00           H  
HETATM   41  H   UNK     1      20.002  18.515  66.498  1.00  0.00           H  
HETATM   42  H   UNK     1      18.787  17.073  66.787  1.00  0.00           H  
CONECT    1    4    3    5    2                                       
CONECT    2    1                                                      
CONECT    3    7    1                                                 
CONECT    4    6    1                                                 
CONECT    5    8    1                                                 
CONECT    6    9    4   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8   11    5   22   23                                       
CONECT    9   10    6   24   25                                       
CONECT   10   16    9   26   27                                       
CONECT   11   12    8   28   29                                       
CONECT   12   17   11   30                                            
CONECT   13   14    7   31   32                                       
CONECT   14   15   13   33   34                                       
CONECT   15   14   35   36   37                                       
CONECT   16   10   38   39   40                                       
CONECT   17   12   41   42                                            
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   13                                                      
CONECT   32   13                                                      
CONECT   33   14                                                      
CONECT   34   14                                                      
CONECT   35   15                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   16                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   17                                                      
CONECT   42   17                                                      
MASTER        0    0    0    0    0    0    0    0   42    0   42    0
END
COMPND    TBP-47 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      12.812  27.439  21.724  1.00  0.00           P  
HETATM    2  O   UNK     1      12.143  26.247  21.122  1.00  0.00           O  
HETATM    3  O   UNK     1      11.826  28.658  21.293  1.00  0.00           O  
HETATM    4  O   UNK     1      14.194  27.749  20.893  1.00  0.00           O  
HETATM    5  O   UNK     1      13.119  27.274  23.331  1.00  0.00           O  
HETATM    6  C   UNK     1      15.520  27.651  21.414  1.00  0.00           C  
HETATM    7  C   UNK     1      12.266  29.670  20.374  1.00  0.00           C  
HETATM    8  C   UNK     1      12.234  27.778  24.331  1.00  0.00           C  
HETATM    9  C   UNK     1      16.363  28.951  21.343  1.00  0.00           C  
HETATM   10  C   UNK     1      16.833  28.954  22.766  1.00  0.00           C  
HETATM   11  C   UNK     1      13.082  28.448  25.353  1.00  0.00           C  
HETATM   12  C   UNK     1      12.447  29.866  25.442  1.00  0.00           C  
HETATM   13  C   UNK     1      12.672  30.925  21.145  1.00  0.00           C  
HETATM   14  C   UNK     1      11.716  31.819  20.448  1.00  0.00           C  
HETATM   15  C   UNK     1      10.905  31.063  19.428  1.00  0.00           C  
HETATM   16  C   UNK     1      18.334  28.604  23.045  1.00  0.00           C  
HETATM   17  C   UNK     1      11.980  30.394  26.778  1.00  0.00           C  
HETATM   18  H   UNK     1      15.446  27.340  22.508  1.00  0.00           H  
HETATM   19  H   UNK     1      16.059  26.891  20.756  1.00  0.00           H  
HETATM   20  H   UNK     1      11.418  29.924  19.656  1.00  0.00           H  
HETATM   21  H   UNK     1      13.162  29.282  19.786  1.00  0.00           H  
HETATM   22  H   UNK     1      11.507  28.526  23.872  1.00  0.00           H  
HETATM   23  H   UNK     1      11.619  26.938  24.796  1.00  0.00           H  
HETATM   24  H   UNK     1      17.225  28.870  20.601  1.00  0.00           H  
HETATM   25  H   UNK     1      15.820  29.888  20.986  1.00  0.00           H  
HETATM   26  H   UNK     1      16.143  29.195  23.591  1.00  0.00           H  
HETATM   27  H   UNK     1      13.024  27.908  26.355  1.00  0.00           H  
HETATM   28  H   UNK     1      14.190  28.463  25.084  1.00  0.00           H  
HETATM   29  H   UNK     1      12.339  30.482  24.535  1.00  0.00           H  
HETATM   30  H   UNK     1      12.471  30.845  22.264  1.00  0.00           H  
HETATM   31  H   UNK     1      13.774  31.219  21.138  1.00  0.00           H  
HETATM   32  H   UNK     1      12.298  32.646  19.921  1.00  0.00           H  
HETATM   33  H   UNK     1      11.003  32.259  21.222  1.00  0.00           H  
HETATM   34  H   UNK     1      11.036  29.942  19.593  1.00  0.00           H  
HETATM   35  H   UNK     1       9.804  31.337  19.539  1.00  0.00           H  
HETATM   36  H   UNK     1      11.261  31.336  18.380  1.00  0.00           H  
HETATM   37  H   UNK     1      19.008  28.365  22.207  1.00  0.00           H  
HETATM   38  H   UNK     1      18.715  28.596  24.078  1.00  0.00           H  
HETATM   39  H   UNK     1      12.089  29.775  27.683  1.00  0.00           H  
HETATM   40  H   UNK     1      11.530  31.397  26.847  1.00  0.00           H  
CONECT    1    4    2    3    5                                       
CONECT    2    1                                                      
CONECT    3    7    1                                                 
CONECT    4    6    1                                                 
CONECT    5    1    8                                                 
CONECT    6    4    9   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8    5   11   22   23                                       
CONECT    9    6   10   24   25                                       
CONECT   10    9   16   26                                            
CONECT   11    8   12   27   28                                       
CONECT   12   11   17   29                                            
CONECT   13    7   14   30   31                                       
CONECT   14   15   13   32   33                                       
CONECT   15   14   34   35   36                                       
CONECT   16   10   37   38                                            
CONECT   17   12   39   40                                            
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   11                                                      
CONECT   28   11                                                      
CONECT   29   12                                                      
CONECT   30   13                                                      
CONECT   31   13                                                      
CONECT   32   14                                                      
CONECT   33   14                                                      
CONECT   34   15                                                      
CONECT   35   15                                                      
CONECT   36   15                                                      
CONECT   37   16                                                      
CONECT   38   16                                                      
CONECT   39   17                                                      
CONECT   40   17                                                      
MASTER        0    0    0    0    0    0    0    0   40    0   40    0
END
COMPND    TBP-48 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      21.775  32.631  73.235  1.00  0.00           P  
HETATM    2  O   UNK     1      20.996  33.473  74.223  1.00  0.00           O  
HETATM    3  O   UNK     1      22.623  31.540  73.916  1.00  0.00           O  
HETATM    4  O   UNK     1      20.640  32.221  72.273  1.00  0.00           O  
HETATM    5  O   UNK     1      22.756  33.575  72.479  1.00  0.00           O  
HETATM    6  C   UNK     1      20.596  32.635  70.956  1.00  0.00           C  
HETATM    7  C   UNK     1      22.475  30.236  73.486  1.00  0.00           C  
HETATM    8  C   UNK     1      24.116  33.547  72.834  1.00  0.00           C  
HETATM    9  C   UNK     1      19.393  33.522  70.789  1.00  0.00           C  
HETATM   10  C   UNK     1      18.807  32.947  69.485  1.00  0.00           C  
HETATM   11  C   UNK     1      25.199  33.014  71.859  1.00  0.00           C  
HETATM   12  C   UNK     1      26.176  34.094  71.405  1.00  0.00           C  
HETATM   13  C   UNK     1      23.914  29.873  72.980  1.00  0.00           C  
HETATM   14  C   UNK     1      24.000  29.228  71.579  1.00  0.00           C  
HETATM   15  C   UNK     1      25.158  29.885  70.714  1.00  0.00           C  
HETATM   16  C   UNK     1      17.552  32.482  70.115  1.00  0.00           C  
HETATM   17  C   UNK     1      25.982  35.359  72.194  1.00  0.00           C  
HETATM   18  H   UNK     1      20.508  31.730  70.269  1.00  0.00           H  
HETATM   19  H   UNK     1      21.547  33.203  70.688  1.00  0.00           H  
HETATM   20  H   UNK     1      21.713  30.167  72.641  1.00  0.00           H  
HETATM   21  H   UNK     1      22.092  29.534  74.298  1.00  0.00           H  
HETATM   22  H   UNK     1      24.189  32.909  73.775  1.00  0.00           H  
HETATM   23  H   UNK     1      24.373  34.655  72.902  1.00  0.00           H  
HETATM   24  H   UNK     1      19.689  34.617  70.671  1.00  0.00           H  
HETATM   25  H   UNK     1      18.675  33.526  71.674  1.00  0.00           H  
HETATM   26  H   UNK     1      19.431  32.097  69.052  1.00  0.00           H  
HETATM   27  H   UNK     1      18.727  33.641  68.585  1.00  0.00           H  
HETATM   28  H   UNK     1      24.680  32.584  70.940  1.00  0.00           H  
HETATM   29  H   UNK     1      25.800  32.223  72.418  1.00  0.00           H  
HETATM   30  H   UNK     1      27.243  33.720  71.556  1.00  0.00           H  
HETATM   31  H   UNK     1      25.986  34.319  70.304  1.00  0.00           H  
HETATM   32  H   UNK     1      24.371  29.143  73.727  1.00  0.00           H  
HETATM   33  H   UNK     1      24.468  30.865  72.894  1.00  0.00           H  
HETATM   34  H   UNK     1      23.005  29.375  71.041  1.00  0.00           H  
HETATM   35  H   UNK     1      24.229  28.119  71.706  1.00  0.00           H  
HETATM   36  H   UNK     1      25.792  29.064  70.241  1.00  0.00           H  
HETATM   37  H   UNK     1      24.701  30.532  69.894  1.00  0.00           H  
HETATM   38  H   UNK     1      25.814  30.531  71.386  1.00  0.00           H  
HETATM   39  H   UNK     1      17.531  31.342  70.125  1.00  0.00           H  
HETATM   40  H   UNK     1      17.496  32.873  71.184  1.00  0.00           H  
HETATM   41  H   UNK     1      16.661  32.873  69.520  1.00  0.00           H  
HETATM   42  H   UNK     1      24.867  35.562  72.320  1.00  0.00           H  
HETATM   43  H   UNK     1      26.466  35.245  73.220  1.00  0.00           H  
HETATM   44  H   UNK     1      26.466  36.230  71.640  1.00  0.00           H  
CONECT    1    4    5    3    2                                       
CONECT    2    1                                                      
CONECT    3    1    7                                                 
CONECT    4    6    1                                                 
CONECT    5    8    1                                                 
CONECT    6    9    4   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8   11    5   22   23                                       
CONECT    9   10    6   24   25                                       
CONECT   10   16    9   26   27                                       
CONECT   11   12    8   28   29                                       
CONECT   12   11   17   30   31                                       
CONECT   13   14    7   32   33                                       
CONECT   14   15   13   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    TBP-49 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      28.948  36.389  20.556  1.00  0.00           P  
HETATM    2  O   UNK     1      28.857  36.719  19.135  1.00  0.00           O  
HETATM    3  O   UNK     1      29.783  35.097  20.809  1.00  0.00           O  
HETATM    4  O   UNK     1      27.479  36.367  21.227  1.00  0.00           O  
HETATM    5  O   UNK     1      29.741  37.700  21.096  1.00  0.00           O  
HETATM    6  C   UNK     1      26.325  36.652  20.502  1.00  0.00           C  
HETATM    7  C   UNK     1      29.188  33.947  21.333  1.00  0.00           C  
HETATM    8  C   UNK     1      29.228  38.669  22.032  1.00  0.00           C  
HETATM    9  C   UNK     1      25.852  37.916  21.102  1.00  0.00           C  
HETATM   10  C   UNK     1      26.141  39.219  20.264  1.00  0.00           C  
HETATM   11  C   UNK     1      30.209  38.568  23.213  1.00  0.00           C  
HETATM   12  C   UNK     1      30.761  39.950  23.602  1.00  0.00           C  
HETATM   13  C   UNK     1      29.762  33.973  22.686  1.00  0.00           C  
HETATM   14  C   UNK     1      28.783  33.435  23.665  1.00  0.00           C  
HETATM   15  C   UNK     1      27.581  33.291  22.801  1.00  0.00           C  
HETATM   16  C   UNK     1      24.768  39.890  20.056  1.00  0.00           C  
HETATM   17  C   UNK     1      29.812  40.692  22.624  1.00  0.00           C  
HETATM   18  H   UNK     1      25.550  35.825  20.627  1.00  0.00           H  
HETATM   19  H   UNK     1      26.511  36.732  19.381  1.00  0.00           H  
HETATM   20  H   UNK     1      28.051  34.026  21.351  1.00  0.00           H  
HETATM   21  H   UNK     1      29.379  32.989  20.744  1.00  0.00           H  
HETATM   22  H   UNK     1      29.236  39.716  21.582  1.00  0.00           H  
HETATM   23  H   UNK     1      28.146  38.473  22.332  1.00  0.00           H  
HETATM   24  H   UNK     1      26.357  38.033  22.117  1.00  0.00           H  
HETATM   25  H   UNK     1      24.717  37.827  21.159  1.00  0.00           H  
HETATM   26  H   UNK     1      26.609  38.951  19.259  1.00  0.00           H  
HETATM   27  H   UNK     1      26.873  39.911  20.798  1.00  0.00           H  
HETATM   28  H   UNK     1      29.665  38.120  24.109  1.00  0.00           H  
HETATM   29  H   UNK     1      31.083  37.907  22.899  1.00  0.00           H  
HETATM   30  H   UNK     1      31.865  40.084  23.351  1.00  0.00           H  
HETATM   31  H   UNK     1      30.763  40.252  24.701  1.00  0.00           H  
HETATM   32  H   UNK     1      30.707  33.336  22.707  1.00  0.00           H  
HETATM   33  H   UNK     1      30.015  35.050  22.963  1.00  0.00           H  
HETATM   34  H   UNK     1      29.120  32.431  24.086  1.00  0.00           H  
HETATM   35  H   UNK     1      28.628  34.087  24.587  1.00  0.00           H  
HETATM   36  H   UNK     1      27.357  32.185  22.640  1.00  0.00           H  
HETATM   37  H   UNK     1      26.688  33.789  23.306  1.00  0.00           H  
HETATM   38  H   UNK     1      27.775  33.789  21.794  1.00  0.00           H  
HETATM   39  H   UNK     1      23.967  39.088  19.935  1.00  0.00           H  
HETATM   40  H   UNK     1      24.522  40.539  20.960  1.00  0.00           H  
HETATM   41  H   UNK     1      24.801  40.539  19.119  1.00  0.00           H  
HETATM   42  H   UNK     1      29.222  39.931  22.015  1.00  0.00           H  
HETATM   43  H   UNK     1      29.091  41.346  23.217  1.00  0.00           H  
HETATM   44  H   UNK     1      30.428  41.346  21.921  1.00  0.00           H  
CONECT    1    2    3    5    4                                       
CONECT    2    1                                                      
CONECT    3    1    7                                                 
CONECT    4    6    1                                                 
CONECT    5    1    8                                                 
CONECT    6    9    4   18   19                                       
CONECT    7    3   13   20   21                                       
CONECT    8    5   11   22   23                                       
CONECT    9   10    6   24   25                                       
CONECT   10   16    9   26   27                                       
CONECT   11    8   12   28   29                                       
CONECT   12   17   11   30   31                                       
CONECT   13    7   14   32   33                                       
CONECT   14   13   15   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    TBP-50 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      41.896  23.998  55.329  1.00  0.00           P  
HETATM    2  O   UNK     1      42.324  24.503  56.614  1.00  0.00           O  
HETATM    3  O   UNK     1      42.227  25.054  54.093  1.00  0.00           O  
HETATM    4  O   UNK     1      42.946  22.792  54.890  1.00  0.00           O  
HETATM    5  O   UNK     1      40.382  23.612  55.376  1.00  0.00           O  
HETATM    6  C   UNK     1      42.534  21.413  54.843  1.00  0.00           C  
HETATM    7  C   UNK     1      42.993  24.696  53.048  1.00  0.00           C  
HETATM    8  C   UNK     1      39.446  24.363  54.586  1.00  0.00           C  
HETATM    9  C   UNK     1      42.699  20.978  56.278  1.00  0.00           C  
HETATM   10  C   UNK     1      43.587  19.832  56.576  1.00  0.00           C  
HETATM   11  C   UNK     1      39.137  23.811  53.198  1.00  0.00           C  
HETATM   12  C   UNK     1      37.588  23.960  52.942  1.00  0.00           C  
HETATM   13  C   UNK     1      44.049  25.844  52.952  1.00  0.00           C  
HETATM   14  C   UNK     1      45.530  25.442  52.700  1.00  0.00           C  
HETATM   15  C   UNK     1      46.494  26.246  51.780  1.00  0.00           C  
HETATM   16  C   UNK     1      44.675  20.300  57.474  1.00  0.00           C  
HETATM   17  C   UNK     1      37.107  24.481  54.288  1.00  0.00           C  
HETATM   18  H   UNK     1      41.450  21.318  54.505  1.00  0.00           H  
HETATM   19  H   UNK     1      43.133  20.784  54.105  1.00  0.00           H  
HETATM   20  H   UNK     1      42.374  24.633  52.093  1.00  0.00           H  
HETATM   21  H   UNK     1      43.469  23.669  53.180  1.00  0.00           H  
HETATM   22  H   UNK     1      39.867  25.414  54.456  1.00  0.00           H  
HETATM   23  H   UNK     1      38.461  24.318  55.158  1.00  0.00           H  
HETATM   24  H   UNK     1      43.102  21.874  56.856  1.00  0.00           H  
HETATM   25  H   UNK     1      41.662  20.609  56.576  1.00  0.00           H  
HETATM   26  H   UNK     1      42.991  19.007  57.090  1.00  0.00           H  
HETATM   27  H   UNK     1      44.029  19.419  55.610  1.00  0.00           H  
HETATM   28  H   UNK     1      39.432  22.711  53.146  1.00  0.00           H  
HETATM   29  H   UNK     1      39.724  24.385  52.407  1.00  0.00           H  
HETATM   30  H   UNK     1      37.374  24.705  52.106  1.00  0.00           H  
HETATM   31  H   UNK     1      37.078  22.998  52.606  1.00  0.00           H  
HETATM   32  H   UNK     1      44.015  26.421  53.934  1.00  0.00           H  
HETATM   33  H   UNK     1      43.749  26.435  52.025  1.00  0.00           H  
HETATM   34  H   UNK     1      45.917  24.540  53.199  1.00  0.00           H  
HETATM   35  H   UNK     1      46.137  27.153  51.266  1.00  0.00           H  
HETATM   36  H   UNK     1      47.533  25.909  51.642  1.00  0.00           H  
HETATM   37  H   UNK     1      45.214  19.400  57.920  1.00  0.00           H  
HETATM   38  H   UNK     1      45.415  20.930  56.879  1.00  0.00           H  
HETATM   39  H   UNK     1      44.229  20.929  58.314  1.00  0.00           H  
HETATM   40  H   UNK     1      35.967  24.488  54.308  1.00  0.00           H  
HETATM   41  H   UNK     1      37.497  23.804  55.118  1.00  0.00           H  
HETATM   42  H   UNK     1      37.497  25.540  54.446  1.00  0.00           H  
CONECT    1    3    4    5    2                                       
CONECT    2    1                                                      
CONECT    3    7    1                                                 
CONECT    4    6    1                                                 
CONECT    5    8    1                                                 
CONECT    6    4    9   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8   11    5   22   23                                       
CONECT    9    6   10   24   25                                       
CONECT   10    9   16   26   27                                       
CONECT   11   12    8   28   29                                       
CONECT   12   11   17   30   31                                       
CONECT   13   14    7   32   33                                       
CONECT   14   15   13   34                                            
CONECT   15   14   35   36                                            
CONECT   16   10   37   38   39                                       
CONECT   17   12   40   41   42                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   15                                                      
CONECT   36   15                                                      
CONECT   37   16                                                      
CONECT   38   16                                                      
CONECT   39   16                                                      
CONECT   40   17                                                      
CONECT   41   17                                                      
CONECT   42   17                                                      
MASTER        0    0    0    0    0    0    0    0   42    0   42    0
END
COMPND    TBP-51 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1       7.648  17.049  70.242  1.00  0.00           P  
HETATM    2  O   UNK     1       6.891  17.378  71.459  1.00  0.00           O  
HETATM    3  O   UNK     1       8.371  15.631  70.515  1.00  0.00           O  
HETATM    4  O   UNK     1       6.694  16.861  68.925  1.00  0.00           O  
HETATM    5  O   UNK     1       8.766  18.186  69.914  1.00  0.00           O  
HETATM    6  C   UNK     1       5.301  16.914  69.095  1.00  0.00           C  
HETATM    7  C   UNK     1       9.733  15.504  70.652  1.00  0.00           C  
HETATM    8  C   UNK     1       8.891  18.933  68.783  1.00  0.00           C  
HETATM    9  C   UNK     1       4.744  18.167  68.612  1.00  0.00           C  
HETATM   10  C   UNK     1       3.999  18.847  69.758  1.00  0.00           C  
HETATM   11  C   UNK     1       7.762  19.891  69.000  1.00  0.00           C  
HETATM   12  C   UNK     1       8.238  21.337  69.208  1.00  0.00           C  
HETATM   13  C   UNK     1      10.372  14.848  69.378  1.00  0.00           C  
HETATM   14  C   UNK     1      11.664  15.694  69.166  1.00  0.00           C  
HETATM   15  C   UNK     1      11.432  16.620  67.966  1.00  0.00           C  
HETATM   16  C   UNK     1       2.542  19.154  69.481  1.00  0.00           C  
HETATM   17  C   UNK     1       9.735  21.372  69.108  1.00  0.00           C  
HETATM   18  H   UNK     1       5.060  16.806  70.204  1.00  0.00           H  
HETATM   19  H   UNK     1       4.839  16.065  68.490  1.00  0.00           H  
HETATM   20  H   UNK     1       9.956  14.850  71.559  1.00  0.00           H  
HETATM   21  H   UNK     1      10.181  16.544  70.786  1.00  0.00           H  
HETATM   22  H   UNK     1       8.745  18.308  67.841  1.00  0.00           H  
HETATM   23  H   UNK     1       9.914  19.413  68.626  1.00  0.00           H  
HETATM   24  H   UNK     1       5.585  18.844  68.247  1.00  0.00           H  
HETATM   25  H   UNK     1       4.027  17.966  67.749  1.00  0.00           H  
HETATM   26  H   UNK     1       4.049  18.162  70.669  1.00  0.00           H  
HETATM   27  H   UNK     1       4.511  19.852  69.920  1.00  0.00           H  
HETATM   28  H   UNK     1       7.078  19.860  68.089  1.00  0.00           H  
HETATM   29  H   UNK     1       7.218  19.569  69.949  1.00  0.00           H  
HETATM   30  H   UNK     1       7.785  22.008  68.405  1.00  0.00           H  
HETATM   31  H   UNK     1       7.909  21.710  70.233  1.00  0.00           H  
HETATM   32  H   UNK     1       9.675  14.930  68.480  1.00  0.00           H  
HETATM   33  H   UNK     1      10.577  13.733  69.499  1.00  0.00           H  
HETATM   34  H   UNK     1      12.548  15.005  68.959  1.00  0.00           H  
HETATM   35  H   UNK     1      11.894  16.306  70.100  1.00  0.00           H  
HETATM   36  H   UNK     1      10.312  16.750  67.796  1.00  0.00           H  
HETATM   37  H   UNK     1      11.905  17.636  68.172  1.00  0.00           H  
HETATM   38  H   UNK     1      11.905  16.161  67.036  1.00  0.00           H  
HETATM   39  H   UNK     1       1.962  18.178  69.370  1.00  0.00           H  
HETATM   40  H   UNK     1       2.109  19.757  70.346  1.00  0.00           H  
HETATM   41  H   UNK     1       2.458  19.757  68.517  1.00  0.00           H  
HETATM   42  H   UNK     1      10.139  20.307  69.081  1.00  0.00           H  
HETATM   43  H   UNK     1      10.039  21.918  68.155  1.00  0.00           H  
HETATM   44  H   UNK     1      10.163  21.918  70.013  1.00  0.00           H  
CONECT    1    4    5    3    2                                       
CONECT    2    1                                                      
CONECT    3    1    7                                                 
CONECT    4    6    1                                                 
CONECT    5    8    1                                                 
CONECT    6    9    4   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8   11    5   22   23                                       
CONECT    9    6   10   24   25                                       
CONECT   10    9   16   26   27                                       
CONECT   11    8   12   28   29                                       
CONECT   12   11   17   30   31                                       
CONECT   13   14    7   32   33                                       
CONECT   14   15   13   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    TBP-52 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      35.650  40.556  27.666  1.00  0.00           P  
HETATM    2  O   UNK     1      35.685  40.142  26.257  1.00  0.00           O  
HETATM    3  O   UNK     1      35.003  41.951  28.067  1.00  0.00           O  
HETATM    4  O   UNK     1      34.400  39.706  28.223  1.00  0.00           O  
HETATM    5  O   UNK     1      36.896  40.062  28.534  1.00  0.00           O  
HETATM    6  C   UNK     1      33.272  40.277  28.830  1.00  0.00           C  
HETATM    7  C   UNK     1      35.764  42.870  28.802  1.00  0.00           C  
HETATM    8  C   UNK     1      38.162  39.659  27.994  1.00  0.00           C  
HETATM    9  C   UNK     1      33.154  39.556  30.233  1.00  0.00           C  
HETATM   10  C   UNK     1      33.035  40.592  31.339  1.00  0.00           C  
HETATM   11  C   UNK     1      39.075  40.853  28.217  1.00  0.00           C  
HETATM   12  C   UNK     1      39.739  41.090  26.799  1.00  0.00           C  
HETATM   13  C   UNK     1      36.341  44.019  27.906  1.00  0.00           C  
HETATM   14  C   UNK     1      35.882  45.410  28.316  1.00  0.00           C  
HETATM   15  C   UNK     1      34.965  45.064  29.464  1.00  0.00           C  
HETATM   16  C   UNK     1      32.788  41.922  30.714  1.00  0.00           C  
HETATM   17  C   UNK     1      41.098  41.331  27.342  1.00  0.00           C  
HETATM   18  H   UNK     1      33.416  41.399  28.967  1.00  0.00           H  
HETATM   19  H   UNK     1      32.332  40.143  28.199  1.00  0.00           H  
HETATM   20  H   UNK     1      36.633  42.317  29.292  1.00  0.00           H  
HETATM   21  H   UNK     1      35.080  43.345  29.580  1.00  0.00           H  
HETATM   22  H   UNK     1      38.069  39.426  26.882  1.00  0.00           H  
HETATM   23  H   UNK     1      38.561  38.714  28.491  1.00  0.00           H  
HETATM   24  H   UNK     1      32.229  38.890  30.239  1.00  0.00           H  
HETATM   25  H   UNK     1      34.086  38.923  30.410  1.00  0.00           H  
HETATM   26  H   UNK     1      32.167  40.323  32.027  1.00  0.00           H  
HETATM   27  H   UNK     1      33.995  40.620  31.953  1.00  0.00           H  
HETATM   28  H   UNK     1      39.867  40.618  29.002  1.00  0.00           H  
HETATM   29  H   UNK     1      38.517  41.770  28.601  1.00  0.00           H  
HETATM   30  H   UNK     1      39.311  41.994  26.251  1.00  0.00           H  
HETATM   31  H   UNK     1      39.616  40.277  26.010  1.00  0.00           H  
HETATM   32  H   UNK     1      36.011  43.835  26.830  1.00  0.00           H  
HETATM   33  H   UNK     1      37.474  43.995  28.026  1.00  0.00           H  
HETATM   34  H   UNK     1      36.756  46.059  28.655  1.00  0.00           H  
HETATM   35  H   UNK     1      35.396  46.017  27.483  1.00  0.00           H  
HETATM   36  H   UNK     1      34.887  43.931  29.561  1.00  0.00           H  
HETATM   37  H   UNK     1      35.384  45.500  30.430  1.00  0.00           H  
HETATM   38  H   UNK     1      33.930  45.500  29.267  1.00  0.00           H  
HETATM   39  H   UNK     1      31.665  42.100  30.630  1.00  0.00           H  
HETATM   40  H   UNK     1      33.255  42.737  31.360  1.00  0.00           H  
HETATM   41  H   UNK     1      33.255  41.946  29.674  1.00  0.00           H  
HETATM   42  H   UNK     1      41.608  40.333  27.546  1.00  0.00           H  
HETATM   43  H   UNK     1      41.710  41.923  26.585  1.00  0.00           H  
HETATM   44  H   UNK     1      41.019  41.923  28.313  1.00  0.00           H  
CONECT    1    2    3    4    5                                       
CONECT    2    1                                                      
CONECT    3    1    7                                                 
CONECT    4    1    6                                                 
CONECT    5    1    8                                                 
CONECT    6    4    9   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8   11    5   22   23                                       
CONECT    9    6   10   24   25                                       
CONECT   10    9   16   26   27                                       
CONECT   11   12    8   28   29                                       
CONECT   12   17   11   30   31                                       
CONECT   13   14    7   32   33                                       
CONECT   14   13   15   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    TBP-53 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      15.909  27.819  61.895  1.00  0.00           P  
HETATM    2  O   UNK     1      16.688  27.836  63.139  1.00  0.00           O  
HETATM    3  O   UNK     1      16.591  26.650  60.996  1.00  0.00           O  
HETATM    4  O   UNK     1      15.893  29.051  60.992  1.00  0.00           O  
HETATM    5  O   UNK     1      14.408  27.435  62.131  1.00  0.00           O  
HETATM    6  C   UNK     1      14.606  29.501  60.617  1.00  0.00           C  
HETATM    7  C   UNK     1      16.874  26.828  59.653  1.00  0.00           C  
HETATM    8  C   UNK     1      14.030  27.180  63.497  1.00  0.00           C  
HETATM    9  C   UNK     1      14.812  30.117  59.239  1.00  0.00           C  
HETATM   10  C   UNK     1      14.069  31.361  59.199  1.00  0.00           C  
HETATM   11  C   UNK     1      13.530  25.706  63.487  1.00  0.00           C  
HETATM   12  C   UNK     1      14.569  24.824  64.279  1.00  0.00           C  
HETATM   13  C   UNK     1      16.057  26.000  58.682  1.00  0.00           C  
HETATM   14  C   UNK     1      15.107  25.092  59.603  1.00  0.00           C  
HETATM   15  C   UNK     1      15.614  23.716  59.117  1.00  0.00           C  
HETATM   16  C   UNK     1      15.225  32.155  58.689  1.00  0.00           C  
HETATM   17  C   UNK     1      15.232  23.807  63.290  1.00  0.00           C  
HETATM   18  H   UNK     1      14.219  30.279  61.354  1.00  0.00           H  
HETATM   19  H   UNK     1      13.835  28.661  60.609  1.00  0.00           H  
HETATM   20  H   UNK     1      17.973  26.569  59.492  1.00  0.00           H  
HETATM   21  H   UNK     1      16.611  27.914  59.426  1.00  0.00           H  
HETATM   22  H   UNK     1      14.925  27.298  64.193  1.00  0.00           H  
HETATM   23  H   UNK     1      13.237  27.907  63.873  1.00  0.00           H  
HETATM   24  H   UNK     1      14.426  29.407  58.435  1.00  0.00           H  
HETATM   25  H   UNK     1      15.920  30.306  59.047  1.00  0.00           H  
HETATM   26  H   UNK     1      13.708  31.702  60.225  1.00  0.00           H  
HETATM   27  H   UNK     1      13.094  31.389  58.609  1.00  0.00           H  
HETATM   28  H   UNK     1      12.509  25.642  63.989  1.00  0.00           H  
HETATM   29  H   UNK     1      13.434  25.331  62.414  1.00  0.00           H  
HETATM   30  H   UNK     1      14.034  24.256  65.110  1.00  0.00           H  
HETATM   31  H   UNK     1      15.370  25.492  64.739  1.00  0.00           H  
HETATM   32  H   UNK     1      16.738  25.347  58.042  1.00  0.00           H  
HETATM   33  H   UNK     1      15.458  26.653  57.965  1.00  0.00           H  
HETATM   34  H   UNK     1      15.295  25.255  60.715  1.00  0.00           H  
HETATM   35  H   UNK     1      13.986  25.279  59.512  1.00  0.00           H  
HETATM   36  H   UNK     1      14.724  23.045  58.879  1.00  0.00           H  
HETATM   37  H   UNK     1      16.247  23.855  58.178  1.00  0.00           H  
HETATM   38  H   UNK     1      16.246  23.234  59.934  1.00  0.00           H  
HETATM   39  H   UNK     1      16.044  31.448  58.329  1.00  0.00           H  
HETATM   40  H   UNK     1      14.883  32.812  57.823  1.00  0.00           H  
HETATM   41  H   UNK     1      15.634  32.812  59.527  1.00  0.00           H  
HETATM   42  H   UNK     1      14.419  23.234  62.732  1.00  0.00           H  
HETATM   43  H   UNK     1      15.879  24.372  62.541  1.00  0.00           H  
HETATM   44  H   UNK     1      15.879  23.074  63.876  1.00  0.00           H  
CONECT    1    4    3    5    2                                       
CONECT    2    1                                                      
CONECT    3    7    1                                                 
CONECT    4    6    1                                                 
CONECT    5    1    8                                                 
CONECT    6    9    4   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8    5   11   22   23                                       
CONECT    9   10    6   24   25                                       
CONECT   10   16    9   26   27                                       
CONECT   11    8   12   28   29                                       
CONECT   12   17   11   30   31                                       
CONECT   13   14    7   32   33                                       
CONECT   14   13   15   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    TBP-54 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1       1.055  15.083  59.833  1.00  0.00           P  
HETATM    2  O   UNK     1       2.456  15.124  60.298  1.00  0.00           O  
HETATM    3  O   UNK     1       0.209  16.356  60.374  1.00  0.00           O  
HETATM    4  O   UNK     1       0.387  13.866  60.664  1.00  0.00           O  
HETATM    5  O   UNK     1       1.096  14.871  58.238  1.00  0.00           O  
HETATM    6  C   UNK     1      -0.008  12.732  59.951  1.00  0.00           C  
HETATM    7  C   UNK     1      -0.532  17.093  59.391  1.00  0.00           C  
HETATM    8  C   UNK     1       2.353  14.756  57.676  1.00  0.00           C  
HETATM    9  C   UNK     1      -1.526  12.625  59.677  1.00  0.00           C  
HETATM   10  C   UNK     1      -2.045  12.225  58.327  1.00  0.00           C  
HETATM   11  C   UNK     1       2.808  13.367  57.098  1.00  0.00           C  
HETATM   12  C   UNK     1       1.990  12.136  57.403  1.00  0.00           C  
HETATM   13  C   UNK     1      -2.024  16.984  59.674  1.00  0.00           C  
HETATM   14  C   UNK     1      -2.763  16.488  58.409  1.00  0.00           C  
HETATM   15  C   UNK     1      -1.673  16.060  57.447  1.00  0.00           C  
HETATM   16  C   UNK     1      -3.068  13.199  57.784  1.00  0.00           C  
HETATM   17  C   UNK     1       3.090  11.215  58.028  1.00  0.00           C  
HETATM   18  H   UNK     1       0.309  11.813  60.546  1.00  0.00           H  
HETATM   19  H   UNK     1       0.495  12.808  58.931  1.00  0.00           H  
HETATM   20  H   UNK     1      -0.313  16.668  58.356  1.00  0.00           H  
HETATM   21  H   UNK     1      -0.222  18.189  59.434  1.00  0.00           H  
HETATM   22  H   UNK     1       3.027  15.626  57.633  1.00  0.00           H  
HETATM   23  H   UNK     1      -1.968  13.652  59.902  1.00  0.00           H  
HETATM   24  H   UNK     1      -1.836  11.746  60.333  1.00  0.00           H  
HETATM   25  H   UNK     1      -2.530  11.197  58.413  1.00  0.00           H  
HETATM   26  H   UNK     1      -1.161  12.216  57.607  1.00  0.00           H  
HETATM   27  H   UNK     1       3.715  13.292  56.477  1.00  0.00           H  
HETATM   28  H   UNK     1       1.155  12.359  58.146  1.00  0.00           H  
HETATM   29  H   UNK     1       1.449  11.689  56.505  1.00  0.00           H  
HETATM   30  H   UNK     1      -2.428  18.008  59.971  1.00  0.00           H  
HETATM   31  H   UNK     1      -2.193  16.244  60.524  1.00  0.00           H  
HETATM   32  H   UNK     1      -3.388  17.327  57.957  1.00  0.00           H  
HETATM   33  H   UNK     1      -3.479  15.632  58.645  1.00  0.00           H  
HETATM   34  H   UNK     1      -1.627  14.922  57.406  1.00  0.00           H  
HETATM   35  H   UNK     1      -1.902  16.469  56.407  1.00  0.00           H  
HETATM   36  H   UNK     1      -0.670  16.469  57.803  1.00  0.00           H  
HETATM   37  H   UNK     1      -3.935  12.622  57.322  1.00  0.00           H  
HETATM   38  H   UNK     1      -3.456  13.855  58.631  1.00  0.00           H  
HETATM   39  H   UNK     1      -2.582  13.855  56.988  1.00  0.00           H  
HETATM   40  H   UNK     1       2.808  10.122  57.868  1.00  0.00           H  
HETATM   41  H   UNK     1       4.092  11.426  57.527  1.00  0.00           H  
HETATM   42  H   UNK     1       3.172  11.426  59.146  1.00  0.00           H  
CONECT    1    5    2    3    4                                       
CONECT    2    1                                                      
CONECT    3    7    1                                                 
CONECT    4    1    6                                                 
CONECT    5    8    1                                                 
CONECT    6    9    4   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8   11    5   22                                            
CONECT    9   10    6   23   24                                       
CONECT   10   16    9   25   26                                       
CONECT   11   12    8   27                                            
CONECT   12   11   17   28   29                                       
CONECT   13   14    7   30   31                                       
CONECT   14   15   13   32   33                                       
CONECT   15   14   34   35   36                                       
CONECT   16   10   37   38   39                                       
CONECT   17   12   40   41   42                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    9                                                      
CONECT   24    9                                                      
CONECT   25   10                                                      
CONECT   26   10                                                      
CONECT   27   11                                                      
CONECT   28   12                                                      
CONECT   29   12                                                      
CONECT   30   13                                                      
CONECT   31   13                                                      
CONECT   32   14                                                      
CONECT   33   14                                                      
CONECT   34   15                                                      
CONECT   35   15                                                      
CONECT   36   15                                                      
CONECT   37   16                                                      
CONECT   38   16                                                      
CONECT   39   16                                                      
CONECT   40   17                                                      
CONECT   41   17                                                      
CONECT   42   17                                                      
MASTER        0    0    0    0    0    0    0    0   42    0   42    0
END
COMPND    TBP-55 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      16.384  31.502  51.497  1.00  0.00           P  
HETATM    2  O   UNK     1      15.653  32.628  52.133  1.00  0.00           O  
HETATM    3  O   UNK     1      16.086  31.499  49.887  1.00  0.00           O  
HETATM    4  O   UNK     1      17.995  31.720  51.706  1.00  0.00           O  
HETATM    5  O   UNK     1      15.797  30.120  52.085  1.00  0.00           O  
HETATM    6  C   UNK     1      18.725  30.992  52.709  1.00  0.00           C  
HETATM    7  C   UNK     1      15.037  32.267  49.341  1.00  0.00           C  
HETATM    8  C   UNK     1      15.208  29.148  51.270  1.00  0.00           C  
HETATM    9  C   UNK     1      18.909  31.953  53.920  1.00  0.00           C  
HETATM   10  C   UNK     1      17.970  31.329  54.946  1.00  0.00           C  
HETATM   11  C   UNK     1      15.825  27.908  51.804  1.00  0.00           C  
HETATM   12  C   UNK     1      16.450  27.055  50.676  1.00  0.00           C  
HETATM   13  C   UNK     1      13.711  31.687  48.874  1.00  0.00           C  
HETATM   14  C   UNK     1      12.640  32.424  49.646  1.00  0.00           C  
HETATM   15  C   UNK     1      11.132  32.118  49.550  1.00  0.00           C  
HETATM   16  C   UNK     1      18.374  30.622  56.237  1.00  0.00           C  
HETATM   17  C   UNK     1      16.009  27.842  49.412  1.00  0.00           C  
HETATM   18  H   UNK     1      18.138  30.068  53.028  1.00  0.00           H  
HETATM   19  H   UNK     1      19.733  30.642  52.308  1.00  0.00           H  
HETATM   20  H   UNK     1      15.480  32.794  48.432  1.00  0.00           H  
HETATM   21  H   UNK     1      14.703  32.860  50.256  1.00  0.00           H  
HETATM   22  H   UNK     1      15.472  29.306  50.173  1.00  0.00           H  
HETATM   23  H   UNK     1      14.068  29.149  51.293  1.00  0.00           H  
HETATM   24  H   UNK     1      19.988  31.955  54.290  1.00  0.00           H  
HETATM   25  H   UNK     1      18.684  33.045  53.686  1.00  0.00           H  
HETATM   26  H   UNK     1      16.891  31.395  54.734  1.00  0.00           H  
HETATM   27  H   UNK     1      15.024  27.293  52.333  1.00  0.00           H  
HETATM   28  H   UNK     1      16.654  28.205  52.529  1.00  0.00           H  
HETATM   29  H   UNK     1      16.030  25.995  50.675  1.00  0.00           H  
HETATM   30  H   UNK     1      17.578  26.918  50.768  1.00  0.00           H  
HETATM   31  H   UNK     1      13.578  31.853  47.754  1.00  0.00           H  
HETATM   32  H   UNK     1      13.659  30.563  49.057  1.00  0.00           H  
HETATM   33  H   UNK     1      12.958  33.234  50.322  1.00  0.00           H  
HETATM   34  H   UNK     1      10.774  31.316  48.885  1.00  0.00           H  
HETATM   35  H   UNK     1      10.412  32.701  50.146  1.00  0.00           H  
HETATM   36  H   UNK     1      19.439  30.526  56.502  1.00  0.00           H  
HETATM   37  H   UNK     1      17.601  30.209  56.904  1.00  0.00           H  
HETATM   38  H   UNK     1      14.871  27.873  49.362  1.00  0.00           H  
HETATM   39  H   UNK     1      16.417  28.905  49.465  1.00  0.00           H  
HETATM   40  H   UNK     1      16.416  27.324  48.482  1.00  0.00           H  
CONECT    1    3    4    5    2                                       
CONECT    2    1                                                      
CONECT    3    7    1                                                 
CONECT    4    1    6                                                 
CONECT    5    8    1                                                 
CONECT    6    4    9   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8   11    5   22   23                                       
CONECT    9    6   10   24   25                                       
CONECT   10    9   16   26                                            
CONECT   11   12    8   27   28                                       
CONECT   12   17   11   29   30                                       
CONECT   13    7   14   31   32                                       
CONECT   14   13   15   33                                            
CONECT   15   14   34   35                                            
CONECT   16   10   36   37                                            
CONECT   17   12   38   39   40                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   11                                                      
CONECT   28   11                                                      
CONECT   29   12                                                      
CONECT   30   12                                                      
CONECT   31   13                                                      
CONECT   32   13                                                      
CONECT   33   14                                                      
CONECT   34   15                                                      
CONECT   35   15                                                      
CONECT   36   16                                                      
CONECT   37   16                                                      
CONECT   38   17                                                      
CONECT   39   17                                                      
CONECT   40   17                                                      
MASTER        0    0    0    0    0    0    0    0   40    0   40    0
END
COMPND    TBP-56 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      24.287  40.731  23.880  1.00  0.00           P  
HETATM    2  O   UNK     1      24.601  41.567  22.722  1.00  0.00           O  
HETATM    3  O   UNK     1      23.416  39.387  23.348  1.00  0.00           O  
HETATM    4  O   UNK     1      25.686  40.101  24.172  1.00  0.00           O  
HETATM    5  O   UNK     1      23.618  41.731  24.997  1.00  0.00           O  
HETATM    6  C   UNK     1      26.132  40.090  25.505  1.00  0.00           C  
HETATM    7  C   UNK     1      22.194  39.115  23.926  1.00  0.00           C  
HETATM    8  C   UNK     1      23.286  43.012  24.704  1.00  0.00           C  
HETATM    9  C   UNK     1      25.978  38.712  26.277  1.00  0.00           C  
HETATM   10  C   UNK     1      25.120  38.705  27.543  1.00  0.00           C  
HETATM   11  C   UNK     1      21.817  43.302  24.591  1.00  0.00           C  
HETATM   12  C   UNK     1      21.922  43.889  23.193  1.00  0.00           C  
HETATM   13  C   UNK     1      21.520  38.354  22.837  1.00  0.00           C  
HETATM   14  C   UNK     1      20.683  39.467  22.169  1.00  0.00           C  
HETATM   15  C   UNK     1      19.256  38.933  22.283  1.00  0.00           C  
HETATM   16  C   UNK     1      24.296  39.936  27.713  1.00  0.00           C  
HETATM   17  C   UNK     1      21.265  45.298  22.946  1.00  0.00           C  
HETATM   18  H   UNK     1      27.237  40.369  25.506  1.00  0.00           H  
HETATM   19  H   UNK     1      25.465  40.830  26.060  1.00  0.00           H  
HETATM   20  H   UNK     1      21.629  40.072  24.178  1.00  0.00           H  
HETATM   21  H   UNK     1      22.260  38.554  24.916  1.00  0.00           H  
HETATM   22  H   UNK     1      23.773  43.279  23.708  1.00  0.00           H  
HETATM   23  H   UNK     1      23.655  43.634  25.585  1.00  0.00           H  
HETATM   24  H   UNK     1      25.521  37.963  25.549  1.00  0.00           H  
HETATM   25  H   UNK     1      27.031  38.462  26.637  1.00  0.00           H  
HETATM   26  H   UNK     1      24.421  37.806  27.498  1.00  0.00           H  
HETATM   27  H   UNK     1      25.834  38.656  28.430  1.00  0.00           H  
HETATM   28  H   UNK     1      21.449  44.054  25.365  1.00  0.00           H  
HETATM   29  H   UNK     1      21.087  42.443  24.757  1.00  0.00           H  
HETATM   30  H   UNK     1      22.437  43.348  22.384  1.00  0.00           H  
HETATM   31  H   UNK     1      20.858  37.525  23.254  1.00  0.00           H  
HETATM   32  H   UNK     1      22.235  37.817  22.130  1.00  0.00           H  
HETATM   33  H   UNK     1      20.983  39.608  21.079  1.00  0.00           H  
HETATM   34  H   UNK     1      20.822  40.489  22.655  1.00  0.00           H  
HETATM   35  H   UNK     1      19.276  37.793  22.281  1.00  0.00           H  
HETATM   36  H   UNK     1      18.788  39.304  23.254  1.00  0.00           H  
HETATM   37  H   UNK     1      18.641  39.304  21.398  1.00  0.00           H  
HETATM   38  H   UNK     1      23.190  39.661  27.675  1.00  0.00           H  
HETATM   39  H   UNK     1      24.533  40.416  28.720  1.00  0.00           H  
HETATM   40  H   UNK     1      24.533  40.671  26.875  1.00  0.00           H  
HETATM   41  H   UNK     1      20.755  45.819  23.771  1.00  0.00           H  
HETATM   42  H   UNK     1      21.316  45.762  21.949  1.00  0.00           H  
CONECT    1    2    3    4    5                                       
CONECT    2    1                                                      
CONECT    3    1    7                                                 
CONECT    4    1    6                                                 
CONECT    5    1    8                                                 
CONECT    6    4    9   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8   11    5   22   23                                       
CONECT    9    6   10   24   25                                       
CONECT   10    9   16   26   27                                       
CONECT   11   12    8   28   29                                       
CONECT   12   17   11   30                                            
CONECT   13   14    7   31   32                                       
CONECT   14   15   13   33   34                                       
CONECT   15   14   35   36   37                                       
CONECT   16   10   38   39   40                                       
CONECT   17   12   41   42                                            
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   13                                                      
CONECT   32   13                                                      
CONECT   33   14                                                      
CONECT   34   14                                                      
CONECT   35   15                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   16                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   17                                                      
CONECT   42   17                                                      
MASTER        0    0    0    0    0    0    0    0   42    0   42    0
END
COMPND    TBP-57 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      37.803  42.733  55.474  1.00  0.00           P  
HETATM    2  O   UNK     1      39.076  42.924  54.770  1.00  0.00           O  
HETATM    3  O   UNK     1      36.956  44.060  55.660  1.00  0.00           O  
HETATM    4  O   UNK     1      38.133  42.176  56.940  1.00  0.00           O  
HETATM    5  O   UNK     1      37.080  41.486  54.853  1.00  0.00           O  
HETATM    6  C   UNK     1      39.562  41.997  57.206  1.00  0.00           C  
HETATM    7  C   UNK     1      36.445  44.279  56.968  1.00  0.00           C  
HETATM    8  C   UNK     1      35.962  41.620  53.981  1.00  0.00           C  
HETATM    9  C   UNK     1      39.814  40.547  57.326  1.00  0.00           C  
HETATM   10  C   UNK     1      38.589  39.915  57.984  1.00  0.00           C  
HETATM   11  C   UNK     1      36.254  41.239  52.539  1.00  0.00           C  
HETATM   12  C   UNK     1      36.427  42.254  51.386  1.00  0.00           C  
HETATM   13  C   UNK     1      35.096  43.561  57.048  1.00  0.00           C  
HETATM   14  C   UNK     1      33.998  44.515  57.463  1.00  0.00           C  
HETATM   15  C   UNK     1      33.143  44.170  56.303  1.00  0.00           C  
HETATM   16  C   UNK     1      38.899  39.564  59.450  1.00  0.00           C  
HETATM   17  C   UNK     1      36.318  43.654  52.044  1.00  0.00           C  
HETATM   18  H   UNK     1      40.175  42.429  56.348  1.00  0.00           H  
HETATM   19  H   UNK     1      39.862  42.537  58.165  1.00  0.00           H  
HETATM   20  H   UNK     1      37.162  43.853  57.745  1.00  0.00           H  
HETATM   21  H   UNK     1      36.325  45.393  57.176  1.00  0.00           H  
HETATM   22  H   UNK     1      35.618  42.706  54.003  1.00  0.00           H  
HETATM   23  H   UNK     1      35.162  40.899  54.357  1.00  0.00           H  
HETATM   24  H   UNK     1      39.975  40.094  56.292  1.00  0.00           H  
HETATM   25  H   UNK     1      40.747  40.354  57.952  1.00  0.00           H  
HETATM   26  H   UNK     1      37.720  40.652  57.949  1.00  0.00           H  
HETATM   27  H   UNK     1      38.314  38.962  57.423  1.00  0.00           H  
HETATM   28  H   UNK     1      35.398  40.557  52.221  1.00  0.00           H  
HETATM   29  H   UNK     1      37.320  40.845  52.635  1.00  0.00           H  
HETATM   30  H   UNK     1      35.606  42.116  50.608  1.00  0.00           H  
HETATM   31  H   UNK     1      37.423  42.117  50.849  1.00  0.00           H  
HETATM   32  H   UNK     1      34.844  43.125  56.025  1.00  0.00           H  
HETATM   33  H   UNK     1      35.171  42.732  57.827  1.00  0.00           H  
HETATM   34  H   UNK     1      34.328  45.606  57.473  1.00  0.00           H  
HETATM   35  H   UNK     1      33.561  44.422  58.512  1.00  0.00           H  
HETATM   36  H   UNK     1      33.072  43.036  56.206  1.00  0.00           H  
HETATM   37  H   UNK     1      32.100  44.604  56.456  1.00  0.00           H  
HETATM   38  H   UNK     1      33.600  44.604  55.352  1.00  0.00           H  
HETATM   39  H   UNK     1      37.922  39.427  60.022  1.00  0.00           H  
HETATM   40  H   UNK     1      39.501  38.597  59.490  1.00  0.00           H  
HETATM   41  H   UNK     1      39.501  40.408  59.923  1.00  0.00           H  
HETATM   42  H   UNK     1      35.219  43.929  52.173  1.00  0.00           H  
HETATM   43  H   UNK     1      36.827  43.635  53.063  1.00  0.00           H  
HETATM   44  H   UNK     1      36.827  44.427  51.378  1.00  0.00           H  
CONECT    1    2    5    3    4                                       
CONECT    2    1                                                      
CONECT    3    1    7                                                 
CONECT    4    1    6                                                 
CONECT    5    8    1                                                 
CONECT    6    4    9   18   19                                       
CONECT    7    3   13   20   21                                       
CONECT    8   11    5   22   23                                       
CONECT    9    6   10   24   25                                       
CONECT   10    9   16   26   27                                       
CONECT   11   12    8   28   29                                       
CONECT   12   17   11   30   31                                       
CONECT   13    7   14   32   33                                       
CONECT   14   15   13   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    TBP-58 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      37.888  41.068  43.087  1.00  0.00           P  
HETATM    2  O   UNK     1      37.161  40.830  41.806  1.00  0.00           O  
HETATM    3  O   UNK     1      39.535  41.197  42.955  1.00  0.00           O  
HETATM    4  O   UNK     1      37.535  39.743  43.935  1.00  0.00           O  
HETATM    5  O   UNK     1      37.315  42.319  43.958  1.00  0.00           O  
HETATM    6  C   UNK     1      36.801  38.673  43.343  1.00  0.00           C  
HETATM    7  C   UNK     1      40.341  40.308  43.563  1.00  0.00           C  
HETATM    8  C   UNK     1      36.244  43.205  43.581  1.00  0.00           C  
HETATM    9  C   UNK     1      35.316  38.881  43.554  1.00  0.00           C  
HETATM   10  C   UNK     1      34.372  38.729  42.296  1.00  0.00           C  
HETATM   11  C   UNK     1      36.813  44.615  43.800  1.00  0.00           C  
HETATM   12  C   UNK     1      36.894  45.325  42.428  1.00  0.00           C  
HETATM   13  C   UNK     1      40.969  39.321  42.593  1.00  0.00           C  
HETATM   14  C   UNK     1      40.384  37.952  42.770  1.00  0.00           C  
HETATM   15  C   UNK     1      40.217  37.264  41.401  1.00  0.00           C  
HETATM   16  C   UNK     1      33.428  39.871  42.181  1.00  0.00           C  
HETATM   17  C   UNK     1      36.088  46.672  42.419  1.00  0.00           C  
HETATM   18  H   UNK     1      37.116  37.689  43.823  1.00  0.00           H  
HETATM   19  H   UNK     1      37.018  38.647  42.224  1.00  0.00           H  
HETATM   20  H   UNK     1      39.730  39.727  44.329  1.00  0.00           H  
HETATM   21  H   UNK     1      41.189  40.893  44.052  1.00  0.00           H  
HETATM   22  H   UNK     1      35.328  43.034  44.238  1.00  0.00           H  
HETATM   23  H   UNK     1      35.903  43.039  42.505  1.00  0.00           H  
HETATM   24  H   UNK     1      35.173  39.935  43.964  1.00  0.00           H  
HETATM   25  H   UNK     1      35.002  38.039  44.256  1.00  0.00           H  
HETATM   26  H   UNK     1      33.775  37.763  42.395  1.00  0.00           H  
HETATM   27  H   UNK     1      35.024  38.710  41.361  1.00  0.00           H  
HETATM   28  H   UNK     1      37.854  44.544  44.259  1.00  0.00           H  
HETATM   29  H   UNK     1      36.141  45.204  44.509  1.00  0.00           H  
HETATM   30  H   UNK     1      36.465  44.633  41.630  1.00  0.00           H  
HETATM   31  H   UNK     1      37.988  45.565  42.218  1.00  0.00           H  
HETATM   32  H   UNK     1      42.093  39.275  42.782  1.00  0.00           H  
HETATM   33  H   UNK     1      40.759  39.672  41.529  1.00  0.00           H  
HETATM   34  H   UNK     1      39.366  38.040  43.275  1.00  0.00           H  
HETATM   35  H   UNK     1      41.086  37.328  43.417  1.00  0.00           H  
HETATM   36  H   UNK     1      39.107  37.147  41.167  1.00  0.00           H  
HETATM   37  H   UNK     1      40.710  37.900  40.593  1.00  0.00           H  
HETATM   38  H   UNK     1      40.710  36.236  41.429  1.00  0.00           H  
HETATM   39  H   UNK     1      32.356  39.484  42.220  1.00  0.00           H  
HETATM   40  H   UNK     1      33.601  40.596  43.044  1.00  0.00           H  
HETATM   41  H   UNK     1      33.601  40.410  41.192  1.00  0.00           H  
HETATM   42  H   UNK     1      34.971  46.447  42.421  1.00  0.00           H  
HETATM   43  H   UNK     1      36.355  47.280  43.346  1.00  0.00           H  
HETATM   44  H   UNK     1      36.355  47.267  41.484  1.00  0.00           H  
CONECT    1    2    3    4    5                                       
CONECT    2    1                                                      
CONECT    3    1    7                                                 
CONECT    4    1    6                                                 
CONECT    5    1    8                                                 
CONECT    6    9    4   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8   11    5   22   23                                       
CONECT    9   10    6   24   25                                       
CONECT   10   16    9   26   27                                       
CONECT   11   12    8   28   29                                       
CONECT   12   17   11   30   31                                       
CONECT   13   14    7   32   33                                       
CONECT   14   15   13   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    TBP-59 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1       9.537  21.428  24.647  1.00  0.00           P  
HETATM    2  O   UNK     1       9.493  21.651  23.159  1.00  0.00           O  
HETATM    3  O   UNK     1       8.519  22.375  25.364  1.00  0.00           O  
HETATM    4  O   UNK     1      11.044  21.727  25.147  1.00  0.00           O  
HETATM    5  O   UNK     1       9.034  19.947  25.096  1.00  0.00           O  
HETATM    6  C   UNK     1      12.028  21.792  24.209  1.00  0.00           C  
HETATM    7  C   UNK     1       8.857  23.477  26.163  1.00  0.00           C  
HETATM    8  C   UNK     1       9.868  19.005  25.800  1.00  0.00           C  
HETATM    9  C   UNK     1      12.202  23.212  23.787  1.00  0.00           C  
HETATM   10  C   UNK     1      13.627  23.571  24.015  1.00  0.00           C  
HETATM   11  C   UNK     1       9.345  19.003  27.274  1.00  0.00           C  
HETATM   12  C   UNK     1      10.593  19.115  28.208  1.00  0.00           C  
HETATM   13  C   UNK     1       8.739  23.110  27.618  1.00  0.00           C  
HETATM   14  C   UNK     1       7.563  23.715  28.344  1.00  0.00           C  
HETATM   15  C   UNK     1       6.679  22.471  28.657  1.00  0.00           C  
HETATM   16  C   UNK     1      14.320  23.641  22.666  1.00  0.00           C  
HETATM   17  C   UNK     1      11.929  19.635  27.781  1.00  0.00           C  
HETATM   18  H   UNK     1      11.740  21.157  23.307  1.00  0.00           H  
HETATM   19  H   UNK     1      13.004  21.398  24.647  1.00  0.00           H  
HETATM   20  H   UNK     1       9.929  23.793  25.939  1.00  0.00           H  
HETATM   21  H   UNK     1       8.146  24.339  25.935  1.00  0.00           H  
HETATM   22  H   UNK     1       9.770  17.966  25.341  1.00  0.00           H  
HETATM   23  H   UNK     1      10.970  19.292  25.743  1.00  0.00           H  
HETATM   24  H   UNK     1      11.525  23.889  24.407  1.00  0.00           H  
HETATM   25  H   UNK     1      11.923  23.343  22.689  1.00  0.00           H  
HETATM   26  H   UNK     1      14.126  22.778  24.664  1.00  0.00           H  
HETATM   27  H   UNK     1      13.700  24.576  24.547  1.00  0.00           H  
HETATM   28  H   UNK     1       8.649  19.890  27.443  1.00  0.00           H  
HETATM   29  H   UNK     1       8.760  18.049  27.494  1.00  0.00           H  
HETATM   30  H   UNK     1      10.480  18.789  29.254  1.00  0.00           H  
HETATM   31  H   UNK     1       8.650  21.975  27.688  1.00  0.00           H  
HETATM   32  H   UNK     1       9.671  23.528  28.124  1.00  0.00           H  
HETATM   33  H   UNK     1       7.895  24.235  29.303  1.00  0.00           H  
HETATM   34  H   UNK     1       7.021  24.516  27.741  1.00  0.00           H  
HETATM   35  H   UNK     1       5.578  22.758  28.585  1.00  0.00           H  
HETATM   36  H   UNK     1       6.905  21.645  27.904  1.00  0.00           H  
HETATM   37  H   UNK     1       6.905  22.098  29.710  1.00  0.00           H  
HETATM   38  H   UNK     1      14.516  22.585  22.284  1.00  0.00           H  
HETATM   39  H   UNK     1      13.654  24.195  21.926  1.00  0.00           H  
HETATM   40  H   UNK     1      15.310  24.195  22.777  1.00  0.00           H  
HETATM   41  H   UNK     1      12.083  19.972  26.744  1.00  0.00           H  
HETATM   42  H   UNK     1      12.758  19.681  28.504  1.00  0.00           H  
CONECT    1    2    5    4    3                                       
CONECT    2    1                                                      
CONECT    3    1    7                                                 
CONECT    4    6    1                                                 
CONECT    5    1    8                                                 
CONECT    6    9    4   18   19                                       
CONECT    7    3   13   20   21                                       
CONECT    8    5   11   22   23                                       
CONECT    9   10    6   24   25                                       
CONECT   10   16    9   26   27                                       
CONECT   11    8   12   28   29                                       
CONECT   12   11   17   30                                            
CONECT   13    7   14   31   32                                       
CONECT   14   13   15   33   34                                       
CONECT   15   14   35   36   37                                       
CONECT   16   10   38   39   40                                       
CONECT   17   12   41   42                                            
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   13                                                      
CONECT   32   13                                                      
CONECT   33   14                                                      
CONECT   34   14                                                      
CONECT   35   15                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   16                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   17                                                      
CONECT   42   17                                                      
MASTER        0    0    0    0    0    0    0    0   42    0   42    0
END
COMPND    TBP-60 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1       1.515   8.006  68.797  1.00  0.00           P  
HETATM    2  O   UNK     1       2.161   8.077  70.116  1.00  0.00           O  
HETATM    3  O   UNK     1       0.499   9.139  68.785  1.00  0.00           O  
HETATM    4  O   UNK     1       2.719   8.351  67.680  1.00  0.00           O  
HETATM    5  O   UNK     1       0.772   6.508  68.795  1.00  0.00           O  
HETATM    6  C   UNK     1       2.811   7.285  66.802  1.00  0.00           C  
HETATM    7  C   UNK     1      -0.844   9.034  68.399  1.00  0.00           C  
HETATM    8  C   UNK     1       0.730   5.684  69.947  1.00  0.00           C  
HETATM    9  C   UNK     1       3.712   6.400  67.625  1.00  0.00           C  
HETATM   10  C   UNK     1       4.776   5.816  66.736  1.00  0.00           C  
HETATM   11  C   UNK     1       1.888   4.864  70.287  1.00  0.00           C  
HETATM   12  C   UNK     1       1.289   3.409  70.315  1.00  0.00           C  
HETATM   13  C   UNK     1      -1.147  10.022  67.311  1.00  0.00           C  
HETATM   14  C   UNK     1       0.121  10.663  66.911  1.00  0.00           C  
HETATM   15  C   UNK     1       0.421  10.477  65.446  1.00  0.00           C  
HETATM   16  C   UNK     1       6.135   6.386  67.203  1.00  0.00           C  
HETATM   17  C   UNK     1       2.240   2.338  69.760  1.00  0.00           C  
HETATM   18  H   UNK     1       3.289   7.583  65.811  1.00  0.00           H  
HETATM   19  H   UNK     1       1.821   6.821  66.478  1.00  0.00           H  
HETATM   20  H   UNK     1      -1.511   9.247  69.298  1.00  0.00           H  
HETATM   21  H   UNK     1      -1.039   7.980  68.012  1.00  0.00           H  
HETATM   22  H   UNK     1       0.536   6.369  70.838  1.00  0.00           H  
HETATM   23  H   UNK     1      -0.077   4.917  69.699  1.00  0.00           H  
HETATM   24  H   UNK     1       3.099   5.558  68.090  1.00  0.00           H  
HETATM   25  H   UNK     1       4.198   7.013  68.454  1.00  0.00           H  
HETATM   26  H   UNK     1       4.583   6.111  65.652  1.00  0.00           H  
HETATM   27  H   UNK     1       4.774   4.678  66.801  1.00  0.00           H  
HETATM   28  H   UNK     1       2.704   4.957  69.496  1.00  0.00           H  
HETATM   29  H   UNK     1       2.384   5.167  71.268  1.00  0.00           H  
HETATM   30  H   UNK     1       0.335   3.402  69.691  1.00  0.00           H  
HETATM   31  H   UNK     1       1.097   3.150  71.408  1.00  0.00           H  
HETATM   32  H   UNK     1      -1.875  10.810  67.695  1.00  0.00           H  
HETATM   33  H   UNK     1      -1.624   9.495  66.419  1.00  0.00           H  
HETATM   34  H   UNK     1       0.969  10.206  67.520  1.00  0.00           H  
HETATM   35  H   UNK     1       0.021  11.781  67.107  1.00  0.00           H  
HETATM   36  H   UNK     1       0.471   9.363  65.206  1.00  0.00           H  
HETATM   37  H   UNK     1      -0.401  10.963  64.824  1.00  0.00           H  
HETATM   38  H   UNK     1       1.423  10.963  65.199  1.00  0.00           H  
HETATM   39  H   UNK     1       6.844   5.527  67.446  1.00  0.00           H  
HETATM   40  H   UNK     1       6.584   7.025  66.373  1.00  0.00           H  
HETATM   41  H   UNK     1       5.979   7.025  68.133  1.00  0.00           H  
HETATM   42  H   UNK     1       1.631   1.482  69.317  1.00  0.00           H  
HETATM   43  H   UNK     1       2.897   2.797  68.949  1.00  0.00           H  
HETATM   44  H   UNK     1       2.897   1.941  70.602  1.00  0.00           H  
CONECT    1    4    3    5    2                                       
CONECT    2    1                                                      
CONECT    3    7    1                                                 
CONECT    4    6    1                                                 
CONECT    5    1    8                                                 
CONECT    6    9    4   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8    5   11   22   23                                       
CONECT    9   10    6   24   25                                       
CONECT   10   16    9   26   27                                       
CONECT   11    8   12   28   29                                       
CONECT   12   17   11   30   31                                       
CONECT   13   14    7   32   33                                       
CONECT   14   15   13   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    TBP-61 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1       4.517  21.216  50.669  1.00  0.00           P  
HETATM    2  O   UNK     1       5.348  22.104  49.849  1.00  0.00           O  
HETATM    3  O   UNK     1       4.061  22.104  51.963  1.00  0.00           O  
HETATM    4  O   UNK     1       3.208  21.037  49.854  1.00  0.00           O  
HETATM    5  O   UNK     1       5.396  19.847  50.788  1.00  0.00           O  
HETATM    6  C   UNK     1       3.069  21.143  48.528  1.00  0.00           C  
HETATM    7  C   UNK     1       4.293  21.736  53.287  1.00  0.00           C  
HETATM    8  C   UNK     1       4.836  18.602  50.431  1.00  0.00           C  
HETATM    9  C   UNK     1       1.953  22.142  48.478  1.00  0.00           C  
HETATM   10  C   UNK     1       0.986  21.484  47.521  1.00  0.00           C  
HETATM   11  C   UNK     1       4.828  18.461  48.925  1.00  0.00           C  
HETATM   12  C   UNK     1       5.785  17.206  48.785  1.00  0.00           C  
HETATM   13  C   UNK     1       3.936  20.265  53.591  1.00  0.00           C  
HETATM   14  C   UNK     1       5.096  19.549  54.284  1.00  0.00           C  
HETATM   15  C   UNK     1       6.364  20.267  53.728  1.00  0.00           C  
HETATM   16  C   UNK     1      -0.522  21.464  47.849  1.00  0.00           C  
HETATM   17  C   UNK     1       6.083  16.602  50.125  1.00  0.00           C  
HETATM   18  H   UNK     1       2.773  20.150  48.050  1.00  0.00           H  
HETATM   19  H   UNK     1       4.013  21.439  47.961  1.00  0.00           H  
HETATM   20  H   UNK     1       5.399  21.894  53.516  1.00  0.00           H  
HETATM   21  H   UNK     1       3.619  22.386  53.937  1.00  0.00           H  
HETATM   22  H   UNK     1       3.768  18.540  50.823  1.00  0.00           H  
HETATM   23  H   UNK     1       5.460  17.762  50.886  1.00  0.00           H  
HETATM   24  H   UNK     1       2.313  23.146  48.077  1.00  0.00           H  
HETATM   25  H   UNK     1       1.501  22.379  49.497  1.00  0.00           H  
HETATM   26  H   UNK     1       1.357  21.020  46.594  1.00  0.00           H  
HETATM   27  H   UNK     1       5.256  19.383  48.408  1.00  0.00           H  
HETATM   28  H   UNK     1       3.798  18.347  48.450  1.00  0.00           H  
HETATM   29  H   UNK     1       5.278  16.423  48.129  1.00  0.00           H  
HETATM   30  H   UNK     1       6.765  17.548  48.316  1.00  0.00           H  
HETATM   31  H   UNK     1       3.022  20.238  54.271  1.00  0.00           H  
HETATM   32  H   UNK     1       3.720  19.734  52.606  1.00  0.00           H  
HETATM   33  H   UNK     1       5.027  19.666  55.416  1.00  0.00           H  
HETATM   34  H   UNK     1       5.102  18.427  54.086  1.00  0.00           H  
HETATM   35  H   UNK     1       7.126  19.488  53.393  1.00  0.00           H  
HETATM   36  H   UNK     1       6.072  20.919  52.839  1.00  0.00           H  
HETATM   37  H   UNK     1       6.820  20.918  54.544  1.00  0.00           H  
HETATM   38  H   UNK     1      -0.890  21.928  48.778  1.00  0.00           H  
HETATM   39  H   UNK     1      -1.230  20.985  47.155  1.00  0.00           H  
HETATM   40  H   UNK     1       5.106  16.361  50.660  1.00  0.00           H  
HETATM   41  H   UNK     1       6.686  15.644  49.985  1.00  0.00           H  
HETATM   42  H   UNK     1       6.685  17.342  50.749  1.00  0.00           H  
CONECT    1    2    4    5    3                                       
CONECT    2    1                                                      
CONECT    3    1    7                                                 
CONECT    4    6    1                                                 
CONECT    5    8    1                                                 
CONECT    6    9    4   18   19                                       
CONECT    7    3   13   20   21                                       
CONECT    8   11    5   22   23                                       
CONECT    9   10    6   24   25                                       
CONECT   10   16    9   26                                            
CONECT   11   12    8   27   28                                       
CONECT   12   11   17   29   30                                       
CONECT   13    7   14   31   32                                       
CONECT   14   13   15   33   34                                       
CONECT   15   14   35   36   37                                       
CONECT   16   10   38   39                                            
CONECT   17   12   40   41   42                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   11                                                      
CONECT   28   11                                                      
CONECT   29   12                                                      
CONECT   30   12                                                      
CONECT   31   13                                                      
CONECT   32   13                                                      
CONECT   33   14                                                      
CONECT   34   14                                                      
CONECT   35   15                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   16                                                      
CONECT   39   16                                                      
CONECT   40   17                                                      
CONECT   41   17                                                      
CONECT   42   17                                                      
MASTER        0    0    0    0    0    0    0    0   42    0   42    0
END
COMPND    TBP-62 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      36.469  27.090  23.843  1.00  0.00           P  
HETATM    2  O   UNK     1      36.580  27.595  22.447  1.00  0.00           O  
HETATM    3  O   UNK     1      37.355  25.767  23.837  1.00  0.00           O  
HETATM    4  O   UNK     1      34.976  26.773  24.244  1.00  0.00           O  
HETATM    5  O   UNK     1      36.992  28.231  24.768  1.00  0.00           O  
HETATM    6  C   UNK     1      34.401  25.761  24.951  1.00  0.00           C  
HETATM    7  C   UNK     1      38.599  25.741  24.470  1.00  0.00           C  
HETATM    8  C   UNK     1      36.045  28.894  25.623  1.00  0.00           C  
HETATM    9  C   UNK     1      33.857  24.918  23.824  1.00  0.00           C  
HETATM   10  C   UNK     1      34.264  25.005  22.367  1.00  0.00           C  
HETATM   11  C   UNK     1      36.635  30.327  25.959  1.00  0.00           C  
HETATM   12  C   UNK     1      35.945  31.376  25.154  1.00  0.00           C  
HETATM   13  C   UNK     1      39.527  26.800  23.953  1.00  0.00           C  
HETATM   14  C   UNK     1      40.929  26.209  24.035  1.00  0.00           C  
HETATM   15  C   UNK     1      41.639  26.499  22.734  1.00  0.00           C  
HETATM   16  C   UNK     1      34.703  23.523  22.177  1.00  0.00           C  
HETATM   17  C   UNK     1      34.713  30.749  24.416  1.00  0.00           C  
HETATM   18  H   UNK     1      33.570  26.141  25.632  1.00  0.00           H  
HETATM   19  H   UNK     1      35.107  25.212  25.658  1.00  0.00           H  
HETATM   20  H   UNK     1      38.444  25.903  25.588  1.00  0.00           H  
HETATM   21  H   UNK     1      39.075  24.727  24.257  1.00  0.00           H  
HETATM   22  H   UNK     1      35.044  29.001  25.088  1.00  0.00           H  
HETATM   23  H   UNK     1      35.873  28.295  26.578  1.00  0.00           H  
HETATM   24  H   UNK     1      32.732  25.101  23.831  1.00  0.00           H  
HETATM   25  H   UNK     1      34.321  23.912  24.094  1.00  0.00           H  
HETATM   26  H   UNK     1      35.124  25.735  22.201  1.00  0.00           H  
HETATM   27  H   UNK     1      33.467  25.388  21.647  1.00  0.00           H  
HETATM   28  H   UNK     1      37.749  30.341  25.717  1.00  0.00           H  
HETATM   29  H   UNK     1      36.473  30.544  27.066  1.00  0.00           H  
HETATM   30  H   UNK     1      36.671  31.802  24.386  1.00  0.00           H  
HETATM   31  H   UNK     1      35.587  32.208  25.846  1.00  0.00           H  
HETATM   32  H   UNK     1      39.455  27.738  24.597  1.00  0.00           H  
HETATM   33  H   UNK     1      39.263  27.100  22.886  1.00  0.00           H  
HETATM   34  H   UNK     1      40.865  25.082  24.196  1.00  0.00           H  
HETATM   35  H   UNK     1      41.501  26.669  24.907  1.00  0.00           H  
HETATM   36  H   UNK     1      41.916  25.518  22.225  1.00  0.00           H  
HETATM   37  H   UNK     1      40.950  27.100  22.052  1.00  0.00           H  
HETATM   38  H   UNK     1      42.585  27.099  22.944  1.00  0.00           H  
HETATM   39  H   UNK     1      33.779  22.860  22.093  1.00  0.00           H  
HETATM   40  H   UNK     1      35.325  23.430  21.227  1.00  0.00           H  
HETATM   41  H   UNK     1      35.325  23.193  23.074  1.00  0.00           H  
HETATM   42  H   UNK     1      34.782  29.612  24.458  1.00  0.00           H  
HETATM   43  H   UNK     1      33.751  31.090  24.925  1.00  0.00           H  
HETATM   44  H   UNK     1      34.709  31.090  23.328  1.00  0.00           H  
CONECT    1    2    3    4    5                                       
CONECT    2    1                                                      
CONECT    3    1    7                                                 
CONECT    4    1    6                                                 
CONECT    5    1    8                                                 
CONECT    6    9    4   18   19                                       
CONECT    7    3   13   20   21                                       
CONECT    8    5   11   22   23                                       
CONECT    9   10    6   24   25                                       
CONECT   10   16    9   26   27                                       
CONECT   11   12    8   28   29                                       
CONECT   12   17   11   30   31                                       
CONECT   13   14    7   32   33                                       
CONECT   14   15   13   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    TBP-63 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      16.432  21.389  72.987  1.00  0.00           P  
HETATM    2  O   UNK     1      15.919  22.108  74.133  1.00  0.00           O  
HETATM    3  O   UNK     1      16.305  22.382  71.842  1.00  0.00           O  
HETATM    4  O   UNK     1      15.475  20.147  72.590  1.00  0.00           O  
HETATM    5  O   UNK     1      17.895  20.937  73.444  1.00  0.00           O  
HETATM    6  C   UNK     1      14.895  20.152  71.346  1.00  0.00           C  
HETATM    7  C   UNK     1      17.455  22.776  71.195  1.00  0.00           C  
HETATM    8  C   UNK     1      18.287  19.537  73.562  1.00  0.00           C  
HETATM    9  C   UNK     1      14.904  18.692  70.789  1.00  0.00           C  
HETATM   10  C   UNK     1      13.519  18.280  70.740  1.00  0.00           C  
HETATM   11  C   UNK     1      19.454  19.130  72.642  1.00  0.00           C  
HETATM   12  C   UNK     1      20.045  20.390  71.964  1.00  0.00           C  
HETATM   13  C   UNK     1      17.044  22.898  69.721  1.00  0.00           C  
HETATM   14  C   UNK     1      17.842  22.010  68.833  1.00  0.00           C  
HETATM   15  C   UNK     1      18.350  22.667  67.592  1.00  0.00           C  
HETATM   16  C   UNK     1      12.600  19.084  71.605  1.00  0.00           C  
HETATM   17  C   UNK     1      21.519  20.392  72.238  1.00  0.00           C  
HETATM   18  H   UNK     1      15.486  20.833  70.649  1.00  0.00           H  
HETATM   19  H   UNK     1      13.824  20.537  71.416  1.00  0.00           H  
HETATM   20  H   UNK     1      18.276  21.995  71.321  1.00  0.00           H  
HETATM   21  H   UNK     1      17.874  23.751  71.611  1.00  0.00           H  
HETATM   22  H   UNK     1      17.385  18.890  73.304  1.00  0.00           H  
HETATM   23  H   UNK     1      18.647  19.387  74.633  1.00  0.00           H  
HETATM   24  H   UNK     1      15.497  18.007  71.481  1.00  0.00           H  
HETATM   25  H   UNK     1      15.394  18.638  69.762  1.00  0.00           H  
HETATM   26  H   UNK     1      13.160  18.367  69.662  1.00  0.00           H  
HETATM   27  H   UNK     1      13.485  17.212  71.137  1.00  0.00           H  
HETATM   28  H   UNK     1      19.073  18.412  71.842  1.00  0.00           H  
HETATM   29  H   UNK     1      20.263  18.617  73.260  1.00  0.00           H  
HETATM   30  H   UNK     1      19.566  21.329  72.399  1.00  0.00           H  
HETATM   31  H   UNK     1      19.843  20.379  70.842  1.00  0.00           H  
HETATM   32  H   UNK     1      17.192  23.978  69.388  1.00  0.00           H  
HETATM   33  H   UNK     1      15.952  22.580  69.638  1.00  0.00           H  
HETATM   34  H   UNK     1      17.186  21.130  68.526  1.00  0.00           H  
HETATM   35  H   UNK     1      18.760  21.696  69.431  1.00  0.00           H  
HETATM   36  H   UNK     1      17.469  23.006  66.953  1.00  0.00           H  
HETATM   37  H   UNK     1      18.985  23.571  67.874  1.00  0.00           H  
HETATM   38  H   UNK     1      18.984  21.926  67.003  1.00  0.00           H  
HETATM   39  H   UNK     1      11.945  18.383  72.221  1.00  0.00           H  
HETATM   40  H   UNK     1      13.215  19.742  72.304  1.00  0.00           H  
HETATM   41  H   UNK     1      11.939  19.741  70.948  1.00  0.00           H  
HETATM   42  H   UNK     1      21.895  19.318  72.308  1.00  0.00           H  
HETATM   43  H   UNK     1      22.062  20.930  71.392  1.00  0.00           H  
HETATM   44  H   UNK     1      21.722  20.930  73.223  1.00  0.00           H  
CONECT    1    3    4    5    2                                       
CONECT    2    1                                                      
CONECT    3    7    1                                                 
CONECT    4    6    1                                                 
CONECT    5    1    8                                                 
CONECT    6    9    4   18   19                                       
CONECT    7   13    3   20   21                                       
CONECT    8   11    5   22   23                                       
CONECT    9   10    6   24   25                                       
CONECT   10    9   16   26   27                                       
CONECT   11   12    8   28   29                                       
CONECT   12   17   11   30   31                                       
CONECT   13   14    7   32   33                                       
CONECT   14   15   13   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    TBP-64 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  P   UNK     1      27.074  21.051  22.307  1.00  0.00           P  
HETATM    2  O   UNK     1      26.845  21.876  21.132  1.00  0.00           O  
HETATM    3  O   UNK     1      26.775  21.892  23.586  1.00  0.00           O  
HETATM    4  O   UNK     1      26.243  19.670  22.254  1.00  0.00           O  
HETATM    5  O   UNK     1      28.669  20.711  22.415  1.00  0.00           O  
HETATM    6  C   UNK     1      26.897  18.400  22.067  1.00  0.00           C  
HETATM    7  C   UNK     1      26.264  23.177  23.576  1.00  0.00           C  
HETATM    8  C   UNK     1      29.318  20.964  23.591  1.00  0.00           C  
HETATM    9  C   UNK     1      27.142  17.866  23.456  1.00  0.00           C  
HETATM   10  C   UNK     1      26.435  16.535  23.622  1.00  0.00           C  
HETATM   11  C   UNK     1      29.911  19.687  24.136  1.00  0.00           C  
HETATM   12  C   UNK     1      31.437  19.831  24.315  1.00  0.00           C  
HETATM   13  C   UNK     1      24.945  23.407  24.244  1.00  0.00           C  
HETATM   14  C   UNK     1      23.780  23.565  23.350  1.00  0.00           C  
HETATM   15  C   UNK     1      23.155  24.976  23.351  1.00  0.00           C  
HETATM   16  C   UNK     1      26.135  16.149  22.191  1.00  0.00           C  
HETATM   17  C   UNK     1      31.540  21.320  24.610  1.00  0.00           C  
HETATM   18  H   UNK     1      26.226  17.689  21.480  1.00  0.00           H  
HETATM   19  H   UNK     1      27.866  18.505  21.476  1.00  0.00           H  
HETATM   20  H   UNK     1      27.027  23.850  24.090  1.00  0.00           H  
HETATM   21  H   UNK     1      26.072  23.401  22.475  1.00  0.00           H  
HETATM   22  H   UNK     1      30.152  21.720  23.408  1.00  0.00           H  
HETATM   23  H   UNK     1      28.576  21.386  24.347  1.00  0.00           H  
HETATM   24  H   UNK     1      28.262  17.724  23.616  1.00  0.00           H  
HETATM   25  H   UNK     1      26.739  18.607  24.223  1.00  0.00           H  
HETATM   26  H   UNK     1      25.476  16.650  24.228  1.00  0.00           H  
HETATM   27  H   UNK     1      27.051  15.759  24.184  1.00  0.00           H  
HETATM   28  H   UNK     1      29.435  19.453  25.145  1.00  0.00           H  
HETATM   29  H   UNK     1      29.705  18.842  23.398  1.00  0.00           H  
HETATM   30  H   UNK     1      31.820  19.201  25.185  1.00  0.00           H  
HETATM   31  H   UNK     1      32.056  19.478  23.425  1.00  0.00           H  
HETATM   32  H   UNK     1      25.034  24.355  24.871  1.00  0.00           H  
HETATM   33  H   UNK     1      24.740  22.462  24.847  1.00  0.00           H  
HETATM   34  H   UNK     1      22.979  22.822  23.676  1.00  0.00           H  
HETATM   35  H   UNK     1      24.158  23.381  22.291  1.00  0.00           H  
HETATM   36  H   UNK     1      22.018  24.888  23.351  1.00  0.00           H  
HETATM   37  H   UNK     1      23.493  25.540  24.282  1.00  0.00           H  
HETATM   38  H   UNK     1      23.492  25.541  22.420  1.00  0.00           H  
HETATM   39  H   UNK     1      25.007  16.107  22.036  1.00  0.00           H  
HETATM   40  H   UNK     1      26.587  16.922  21.486  1.00  0.00           H  
HETATM   41  H   UNK     1      26.587  15.125  21.972  1.00  0.00           H  
HETATM   42  H   UNK     1      30.494  21.764  24.698  1.00  0.00           H  
HETATM   43  H   UNK     1      32.102  21.475  25.590  1.00  0.00           H  
HETATM   44  H   UNK     1      32.102  21.837  23.763  1.00  0.00           H  
CONECT    1    2    4    5    3                                       
CONECT    2    1                                                      
CONECT    3    1    7                                                 
CONECT    4    6    1                                                 
CONECT    5    1    8                                                 
CONECT    6    4    9   18   19                                       
CONECT    7    3   13   20   21                                       
CONECT    8    5   11   22   23                                       
CONECT    9    6   10   24   25                                       
CONECT   10   16    9   26   27                                       
CONECT   11    8   12   28   29                                       
CONECT   12   11   17   30   31                                       
CONECT   13   14    7   32   33                                       
CONECT   14   15   13   34   35                                       
CONECT   15   14   36   37   38                                       
CONECT   16   10   39   40   41                                       
CONECT   17   12   42   43   44                                       
CONECT   18    6                                                      
CONECT   19    6                                                      
CONECT   20    7                                                      
CONECT   21    7                                                      
CONECT   22    8                                                      
CONECT   23    8                                                      
CONECT   24    9                                                      
CONECT   25    9                                                      
CONECT   26   10                                                      
CONECT   27   10                                                      
CONECT   28   11                                                      
CONECT   29   11                                                      
CONECT   30   12                                                      
CONECT   31   12                                                      
CONECT   32   13                                                      
CONECT   33   13                                                      
CONECT   34   14                                                      
CONECT   35   14                                                      
CONECT   36   15                                                      
CONECT   37   15                                                      
CONECT   38   15                                                      
CONECT   39   16                                                      
CONECT   40   16                                                      
CONECT   41   16                                                      
CONECT   42   17                                                      
CONECT   43   17                                                      
CONECT   44   17                                                      
MASTER        0    0    0    0    0    0    0    0   44    0   44    0
END
COMPND    H2O-1 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      30.673  18.659  13.540  1.00  0.00           O  
HETATM    2  H   HOH     1      29.836  18.027  13.605  1.00  0.00           H  
HETATM    3  H   HOH     1      30.755  19.184  14.450  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-2 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      22.230  13.411   1.007  1.00  0.00           O  
HETATM    2  H   HOH     1      21.204  13.709   1.243  1.00  0.00           H  
HETATM    3  H   HOH     1      22.835  14.111   1.415  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-3 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       0.654   8.372   5.362  1.00  0.00           O  
HETATM    2  H   HOH     1       0.199   7.710   6.014  1.00  0.00           H  
HETATM    3  H   HOH     1       1.008   7.805   4.543  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-4 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      27.432   7.774  12.489  1.00  0.00           O  
HETATM    2  H   HOH     1      28.222   8.415  12.396  1.00  0.00           H  
HETATM    3  H   HOH     1      26.556   8.143  12.143  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-5 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       8.097   5.908  10.588  1.00  0.00           O  
HETATM    2  H   HOH     1       8.897   6.397  10.147  1.00  0.00           H  
HETATM    3  H   HOH     1       7.946   6.524  11.385  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-6 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       3.785  15.081   4.880  1.00  0.00           O  
HETATM    2  H   HOH     1       3.464  15.356   5.784  1.00  0.00           H  
HETATM    3  H   HOH     1       3.201  14.335   4.429  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-7 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      44.785  43.117   9.171  1.00  0.00           O  
HETATM    2  H   HOH     1      45.767  43.149   9.471  1.00  0.00           H  
HETATM    3  H   HOH     1      44.437  43.893   9.778  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-8 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      36.144  36.920  18.235  1.00  0.00           O  
HETATM    2  H   HOH     1      35.947  36.275  17.401  1.00  0.00           H  
HETATM    3  H   HOH     1      35.604  36.468  18.977  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-9 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      10.365  46.349  20.127  1.00  0.00           O  
HETATM    2  H   HOH     1      10.823  46.922  19.407  1.00  0.00           H  
HETATM    3  H   HOH     1      10.982  45.577  20.391  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-10 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       4.100   3.033   8.406  1.00  0.00           O  
HETATM    2  H   HOH     1       4.015   3.957   8.184  1.00  0.00           H  
HETATM    3  H   HOH     1       3.150   2.641   8.574  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-11 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       6.654   8.024  15.594  1.00  0.00           O  
HETATM    2  H   HOH     1       7.263   8.106  16.382  1.00  0.00           H  
HETATM    3  H   HOH     1       5.952   7.390  15.990  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-12 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      10.137  24.858   7.895  1.00  0.00           O  
HETATM    2  H   HOH     1       9.593  24.340   7.204  1.00  0.00           H  
HETATM    3  H   HOH     1       9.604  25.584   8.363  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-13 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       8.244  32.909   3.651  1.00  0.00           O  
HETATM    2  H   HOH     1       9.168  33.169   3.977  1.00  0.00           H  
HETATM    3  H   HOH     1       7.744  33.802   3.610  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-14 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      10.158  36.552   0.076  1.00  0.00           O  
HETATM    2  H   HOH     1      10.638  36.466   0.947  1.00  0.00           H  
HETATM    3  H   HOH     1       9.479  37.269   0.029  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-15 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      33.214   5.463  19.402  1.00  0.00           O  
HETATM    2  H   HOH     1      32.298   4.999  19.310  1.00  0.00           H  
HETATM    3  H   HOH     1      32.988   6.428  19.517  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-16 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      30.674   7.557  15.345  1.00  0.00           O  
HETATM    2  H   HOH     1      30.692   8.419  14.821  1.00  0.00           H  
HETATM    3  H   HOH     1      30.240   6.803  14.801  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-17 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       3.292  13.096  18.673  1.00  0.00           O  
HETATM    2  H   HOH     1       2.848  13.929  18.154  1.00  0.00           H  
HETATM    3  H   HOH     1       3.487  13.368  19.721  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-18 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      45.494  22.483   6.984  1.00  0.00           O  
HETATM    2  H   HOH     1      46.092  21.700   6.766  1.00  0.00           H  
HETATM    3  H   HOH     1      45.968  23.342   7.285  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-19 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      15.175  32.086   6.940  1.00  0.00           O  
HETATM    2  H   HOH     1      16.089  31.733   7.191  1.00  0.00           H  
HETATM    3  H   HOH     1      14.504  31.773   7.688  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-20 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       2.656  10.412  19.112  1.00  0.00           O  
HETATM    2  H   HOH     1       3.239   9.944  18.399  1.00  0.00           H  
HETATM    3  H   HOH     1       2.748  11.429  18.989  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-21 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      11.534  30.465  15.841  1.00  0.00           O  
HETATM    2  H   HOH     1      12.373  30.879  16.349  1.00  0.00           H  
HETATM    3  H   HOH     1      10.977  29.891  16.495  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-22 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       1.506   4.336   3.195  1.00  0.00           O  
HETATM    2  H   HOH     1       0.848   3.557   3.433  1.00  0.00           H  
HETATM    3  H   HOH     1       1.075   5.212   3.052  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-23 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      37.167  40.434   5.315  1.00  0.00           O  
HETATM    2  H   HOH     1      38.083  40.721   5.684  1.00  0.00           H  
HETATM    3  H   HOH     1      37.425  39.698   4.657  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-24 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      46.824   5.019   9.920  1.00  0.00           O  
HETATM    2  H   HOH     1      47.434   5.669  10.414  1.00  0.00           H  
HETATM    3  H   HOH     1      47.406   4.374   9.369  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-25 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      27.670  18.756  10.743  1.00  0.00           O  
HETATM    2  H   HOH     1      28.001  18.029  10.058  1.00  0.00           H  
HETATM    3  H   HOH     1      27.675  19.551  10.103  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-26 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      33.055  44.793  18.869  1.00  0.00           O  
HETATM    2  H   HOH     1      32.650  44.929  19.784  1.00  0.00           H  
HETATM    3  H   HOH     1      34.082  44.858  18.857  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-27 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      23.267  42.698  17.181  1.00  0.00           O  
HETATM    2  H   HOH     1      23.861  43.284  17.765  1.00  0.00           H  
HETATM    3  H   HOH     1      23.798  42.039  16.551  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-28 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      24.570   2.949  15.409  1.00  0.00           O  
HETATM    2  H   HOH     1      25.580   3.116  15.270  1.00  0.00           H  
HETATM    3  H   HOH     1      24.639   2.085  16.015  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-29 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       4.093   5.999   0.090  1.00  0.00           O  
HETATM    2  H   HOH     1       4.506   6.429  -0.818  1.00  0.00           H  
HETATM    3  H   HOH     1       4.664   6.211   0.897  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-30 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       2.860  44.870   8.924  1.00  0.00           O  
HETATM    2  H   HOH     1       2.933  43.913   9.398  1.00  0.00           H  
HETATM    3  H   HOH     1       2.070  44.765   8.225  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-31 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      22.090  45.069  14.944  1.00  0.00           O  
HETATM    2  H   HOH     1      22.244  44.115  14.623  1.00  0.00           H  
HETATM    3  H   HOH     1      22.547  45.287  15.808  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-32 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      22.060  12.909  19.772  1.00  0.00           O  
HETATM    2  H   HOH     1      22.403  13.156  20.682  1.00  0.00           H  
HETATM    3  H   HOH     1      21.115  12.576  19.937  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-33 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      16.888  46.389  14.570  1.00  0.00           O  
HETATM    2  H   HOH     1      16.378  45.901  15.357  1.00  0.00           H  
HETATM    3  H   HOH     1      17.041  47.322  14.863  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-34 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      27.813  32.111  15.442  1.00  0.00           O  
HETATM    2  H   HOH     1      27.898  31.188  14.990  1.00  0.00           H  
HETATM    3  H   HOH     1      26.909  32.407  15.118  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-35 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      34.668   3.264   5.504  1.00  0.00           O  
HETATM    2  H   HOH     1      34.811   2.595   6.234  1.00  0.00           H  
HETATM    3  H   HOH     1      33.788   3.781   5.708  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-36 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      38.738  12.862  16.056  1.00  0.00           O  
HETATM    2  H   HOH     1      38.301  12.371  16.882  1.00  0.00           H  
HETATM    3  H   HOH     1      39.601  13.308  16.526  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-37 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      30.947   0.525  13.858  1.00  0.00           O  
HETATM    2  H   HOH     1      30.099   1.083  14.004  1.00  0.00           H  
HETATM    3  H   HOH     1      30.766  -0.449  13.566  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-38 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      11.726  15.232  20.691  1.00  0.00           O  
HETATM    2  H   HOH     1      11.538  14.982  21.705  1.00  0.00           H  
HETATM    3  H   HOH     1      12.280  16.067  20.683  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-39 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      46.462  18.020   4.381  1.00  0.00           O  
HETATM    2  H   HOH     1      47.245  18.684   4.490  1.00  0.00           H  
HETATM    3  H   HOH     1      46.630  17.120   3.918  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-40 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       4.270   9.166  17.329  1.00  0.00           O  
HETATM    2  H   HOH     1       4.413   8.175  17.020  1.00  0.00           H  
HETATM    3  H   HOH     1       4.041   9.820  16.560  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-41 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       3.311  14.387  21.113  1.00  0.00           O  
HETATM    2  H   HOH     1       4.302  14.823  21.238  1.00  0.00           H  
HETATM    3  H   HOH     1       3.034  14.040  22.092  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-42 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       8.621   1.056   0.283  1.00  0.00           O  
HETATM    2  H   HOH     1       7.880   0.425   0.541  1.00  0.00           H  
HETATM    3  H   HOH     1       8.263   2.005   0.127  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-43 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      26.276  32.826  12.273  1.00  0.00           O  
HETATM    2  H   HOH     1      26.081  33.598  12.973  1.00  0.00           H  
HETATM    3  H   HOH     1      25.365  32.283  12.314  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-44 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      22.595  17.251   6.610  1.00  0.00           O  
HETATM    2  H   HOH     1      21.616  17.276   6.540  1.00  0.00           H  
HETATM    3  H   HOH     1      22.723  17.132   7.634  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-45 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       5.835   4.865  11.486  1.00  0.00           O  
HETATM    2  H   HOH     1       5.718   4.876  12.515  1.00  0.00           H  
HETATM    3  H   HOH     1       6.777   5.224  11.254  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-46 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      38.182  34.594   7.415  1.00  0.00           O  
HETATM    2  H   HOH     1      39.008  34.322   6.870  1.00  0.00           H  
HETATM    3  H   HOH     1      37.319  34.144   7.027  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-47 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       7.075  42.583  10.264  1.00  0.00           O  
HETATM    2  H   HOH     1       7.483  41.917   9.573  1.00  0.00           H  
HETATM    3  H   HOH     1       6.527  43.385   9.835  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-48 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      35.354   0.409  14.148  1.00  0.00           O  
HETATM    2  H   HOH     1      36.336   0.194  13.906  1.00  0.00           H  
HETATM    3  H   HOH     1      35.203   0.988  14.965  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-49 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      27.283   3.385  15.231  1.00  0.00           O  
HETATM    2  H   HOH     1      27.751   4.276  15.127  1.00  0.00           H  
HETATM    3  H   HOH     1      27.503   2.779  14.439  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-50 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      18.777  22.241  19.196  1.00  0.00           O  
HETATM    2  H   HOH     1      19.365  22.326  20.045  1.00  0.00           H  
HETATM    3  H   HOH     1      17.975  22.826  19.426  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-51 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      15.407  27.288  18.189  1.00  0.00           O  
HETATM    2  H   HOH     1      16.293  27.766  18.010  1.00  0.00           H  
HETATM    3  H   HOH     1      15.172  27.526  19.102  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-52 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      40.241   2.124  23.284  1.00  0.00           O  
HETATM    2  H   HOH     1      40.395   1.347  23.882  1.00  0.00           H  
HETATM    3  H   HOH     1      40.613   3.052  23.679  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-53 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      37.971   8.748   8.185  1.00  0.00           O  
HETATM    2  H   HOH     1      37.214   8.540   8.854  1.00  0.00           H  
HETATM    3  H   HOH     1      38.023   9.772   8.007  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-54 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       9.774  28.958  17.132  1.00  0.00           O  
HETATM    2  H   HOH     1       9.075  29.099  16.337  1.00  0.00           H  
HETATM    3  H   HOH     1       9.218  28.825  17.970  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-55 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       0.349   6.835   3.042  1.00  0.00           O  
HETATM    2  H   HOH     1      -0.595   6.465   3.239  1.00  0.00           H  
HETATM    3  H   HOH     1       0.439   7.850   2.830  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-56 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      37.048  47.147   7.008  1.00  0.00           O  
HETATM    2  H   HOH     1      37.267  46.883   7.951  1.00  0.00           H  
HETATM    3  H   HOH     1      37.668  47.848   6.568  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-57 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      38.825  33.429   9.766  1.00  0.00           O  
HETATM    2  H   HOH     1      39.372  34.039  10.359  1.00  0.00           H  
HETATM    3  H   HOH     1      38.632  33.914   8.871  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-58 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      35.827  37.964  10.420  1.00  0.00           O  
HETATM    2  H   HOH     1      35.163  37.181  10.579  1.00  0.00           H  
HETATM    3  H   HOH     1      36.542  37.597   9.731  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-59 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      21.344   5.366  13.858  1.00  0.00           O  
HETATM    2  H   HOH     1      22.230   5.463  13.296  1.00  0.00           H  
HETATM    3  H   HOH     1      21.472   4.712  14.652  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-60 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       0.388  15.277  12.348  1.00  0.00           O  
HETATM    2  H   HOH     1       0.616  14.899  11.433  1.00  0.00           H  
HETATM    3  H   HOH     1       1.304  15.334  12.815  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-61 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      34.273  40.597   5.706  1.00  0.00           O  
HETATM    2  H   HOH     1      35.267  40.385   5.519  1.00  0.00           H  
HETATM    3  H   HOH     1      33.879  39.976   6.421  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-62 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      -0.030  43.257  10.104  1.00  0.00           O  
HETATM    2  H   HOH     1       0.868  42.960   9.759  1.00  0.00           H  
HETATM    3  H   HOH     1      -0.066  42.942  11.120  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-63 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       3.332  34.151  20.672  1.00  0.00           O  
HETATM    2  H   HOH     1       3.677  33.247  20.941  1.00  0.00           H  
HETATM    3  H   HOH     1       3.967  34.839  21.009  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-64 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       7.595   8.872   2.147  1.00  0.00           O  
HETATM    2  H   HOH     1       8.590   8.602   1.982  1.00  0.00           H  
HETATM    3  H   HOH     1       7.502   9.866   1.860  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-65 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      27.985  29.754  20.297  1.00  0.00           O  
HETATM    2  H   HOH     1      27.744  29.677  19.306  1.00  0.00           H  
HETATM    3  H   HOH     1      27.244  30.096  20.837  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-66 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      42.359   5.882   2.313  1.00  0.00           O  
HETATM    2  H   HOH     1      43.238   5.424   1.959  1.00  0.00           H  
HETATM    3  H   HOH     1      42.600   6.847   2.055  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-67 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       3.114  40.126  20.349  1.00  0.00           O  
HETATM    2  H   HOH     1       2.398  40.903  20.323  1.00  0.00           H  
HETATM    3  H   HOH     1       3.644  40.393  21.190  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-68 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      36.210  40.964  20.379  1.00  0.00           O  
HETATM    2  H   HOH     1      36.891  40.645  21.102  1.00  0.00           H  
HETATM    3  H   HOH     1      35.224  40.770  20.681  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-69 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       8.270  12.080   3.714  1.00  0.00           O  
HETATM    2  H   HOH     1       7.649  11.860   2.928  1.00  0.00           H  
HETATM    3  H   HOH     1       9.168  11.780   3.353  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-70 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      38.913  45.659  15.030  1.00  0.00           O  
HETATM    2  H   HOH     1      38.252  45.210  15.656  1.00  0.00           H  
HETATM    3  H   HOH     1      39.739  45.945  15.608  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-71 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      17.568  16.049  12.696  1.00  0.00           O  
HETATM    2  H   HOH     1      18.604  16.258  12.780  1.00  0.00           H  
HETATM    3  H   HOH     1      17.102  16.697  13.303  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-72 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      44.470  37.810  18.085  1.00  0.00           O  
HETATM    2  H   HOH     1      43.534  38.153  18.251  1.00  0.00           H  
HETATM    3  H   HOH     1      44.949  37.802  19.025  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-73 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      17.837  42.649   4.399  1.00  0.00           O  
HETATM    2  H   HOH     1      17.397  43.386   4.950  1.00  0.00           H  
HETATM    3  H   HOH     1      17.432  41.699   4.608  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-74 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      39.046  17.853   6.862  1.00  0.00           O  
HETATM    2  H   HOH     1      39.503  18.744   6.974  1.00  0.00           H  
HETATM    3  H   HOH     1      39.489  17.290   6.080  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-75 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      34.955  25.990  18.215  1.00  0.00           O  
HETATM    2  H   HOH     1      35.734  26.240  18.839  1.00  0.00           H  
HETATM    3  H   HOH     1      34.542  25.070  18.614  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-76 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       7.622  40.063   2.357  1.00  0.00           O  
HETATM    2  H   HOH     1       8.390  40.650   2.650  1.00  0.00           H  
HETATM    3  H   HOH     1       7.115  39.783   3.237  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-77 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      41.426  15.189  72.338  1.00  0.00           O  
HETATM    2  H   HOH     1      40.589  15.078  71.764  1.00  0.00           H  
HETATM    3  H   HOH     1      41.872  14.266  72.384  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-78 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      42.953  28.657  14.678  1.00  0.00           O  
HETATM    2  H   HOH     1      43.030  29.724  14.592  1.00  0.00           H  
HETATM    3  H   HOH     1      43.079  28.297  15.607  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-79 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      25.301   0.517  12.416  1.00  0.00           O  
HETATM    2  H   HOH     1      25.655   0.833  11.495  1.00  0.00           H  
HETATM    3  H   HOH     1      25.450  -0.503  12.518  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-80 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      31.073  14.281   6.331  1.00  0.00           O  
HETATM    2  H   HOH     1      30.369  14.958   5.906  1.00  0.00           H  
HETATM    3  H   HOH     1      30.610  13.371   6.060  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-81 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       0.157  23.995  18.442  1.00  0.00           O  
HETATM    2  H   HOH     1       0.810  23.215  18.742  1.00  0.00           H  
HETATM    3  H   HOH     1       0.479  24.707  19.097  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-82 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       6.032  10.438  18.816  1.00  0.00           O  
HETATM    2  H   HOH     1       6.511  11.012  18.051  1.00  0.00           H  
HETATM    3  H   HOH     1       5.398   9.761  18.407  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-83 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      30.903  25.781  17.884  1.00  0.00           O  
HETATM    2  H   HOH     1      31.461  26.413  18.417  1.00  0.00           H  
HETATM    3  H   HOH     1      29.981  25.875  18.370  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-84 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      32.170  25.016  15.484  1.00  0.00           O  
HETATM    2  H   HOH     1      31.652  25.054  16.313  1.00  0.00           H  
HETATM    3  H   HOH     1      32.897  25.736  15.421  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-85 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      33.026   0.422   5.051  1.00  0.00           O  
HETATM    2  H   HOH     1      33.556   0.880   5.868  1.00  0.00           H  
HETATM    3  H   HOH     1      32.635   1.146   4.416  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-86 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      24.364   6.035  17.753  1.00  0.00           O  
HETATM    2  H   HOH     1      24.025   6.298  16.784  1.00  0.00           H  
HETATM    3  H   HOH     1      24.481   6.951  18.234  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-87 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       5.964   3.333  21.755  1.00  0.00           O  
HETATM    2  H   HOH     1       6.145   3.999  22.557  1.00  0.00           H  
HETATM    3  H   HOH     1       6.382   2.409  21.972  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-88 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      38.312  11.118  10.653  1.00  0.00           O  
HETATM    2  H   HOH     1      38.739  11.950  10.108  1.00  0.00           H  
HETATM    3  H   HOH     1      38.605  10.210  10.373  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-89 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       9.948  24.964  20.055  1.00  0.00           O  
HETATM    2  H   HOH     1      10.733  25.455  20.508  1.00  0.00           H  
HETATM    3  H   HOH     1       9.076  25.470  20.231  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-90 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      18.666  25.921   1.467  1.00  0.00           O  
HETATM    2  H   HOH     1      18.878  24.916   1.161  1.00  0.00           H  
HETATM    3  H   HOH     1      17.622  26.121   1.288  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-91 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      14.491  18.052   1.446  1.00  0.00           O  
HETATM    2  H   HOH     1      14.066  18.984   1.512  1.00  0.00           H  
HETATM    3  H   HOH     1      14.783  17.691   2.352  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-92 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      42.191  30.077   9.593  1.00  0.00           O  
HETATM    2  H   HOH     1      43.005  29.596  10.132  1.00  0.00           H  
HETATM    3  H   HOH     1      42.088  29.468   8.721  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-93 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      34.689   5.260   1.566  1.00  0.00           O  
HETATM    2  H   HOH     1      35.037   5.600   0.639  1.00  0.00           H  
HETATM    3  H   HOH     1      34.694   5.928   2.365  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-94 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      43.654  17.194  17.119  1.00  0.00           O  
HETATM    2  H   HOH     1      43.451  16.835  16.172  1.00  0.00           H  
HETATM    3  H   HOH     1      43.356  18.162  17.272  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-95 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      12.714  11.938  11.994  1.00  0.00           O  
HETATM    2  H   HOH     1      13.643  11.972  11.640  1.00  0.00           H  
HETATM    3  H   HOH     1      12.487  12.685  12.713  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-96 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      24.506  38.174   6.303  1.00  0.00           O  
HETATM    2  H   HOH     1      24.262  38.695   5.409  1.00  0.00           H  
HETATM    3  H   HOH     1      24.730  38.909   6.965  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-97 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      22.822  45.687  17.566  1.00  0.00           O  
HETATM    2  H   HOH     1      23.655  45.185  17.931  1.00  0.00           H  
HETATM    3  H   HOH     1      22.404  46.125  18.391  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-98 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      36.473  33.649  18.816  1.00  0.00           O  
HETATM    2  H   HOH     1      35.971  32.960  18.242  1.00  0.00           H  
HETATM    3  H   HOH     1      37.304  33.932  18.256  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-99 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      38.201   3.784   2.484  1.00  0.00           O  
HETATM    2  H   HOH     1      38.809   4.576   2.699  1.00  0.00           H  
HETATM    3  H   HOH     1      37.504   3.662   3.274  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-100 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       5.475  17.025   3.833  1.00  0.00           O  
HETATM    2  H   HOH     1       6.282  17.237   4.464  1.00  0.00           H  
HETATM    3  H   HOH     1       4.778  16.368   4.176  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-101 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       6.614  39.459  15.708  1.00  0.00           O  
HETATM    2  H   HOH     1       7.038  40.236  15.247  1.00  0.00           H  
HETATM    3  H   HOH     1       5.713  39.691  16.012  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-102 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      23.457  24.744   2.878  1.00  0.00           O  
HETATM    2  H   HOH     1      22.909  25.595   3.130  1.00  0.00           H  
HETATM    3  H   HOH     1      23.043  24.429   1.965  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-103 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      36.494  28.712  12.093  1.00  0.00           O  
HETATM    2  H   HOH     1      36.476  29.754  12.073  1.00  0.00           H  
HETATM    3  H   HOH     1      36.747  28.352  11.133  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-104 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      12.769  44.736   8.674  1.00  0.00           O  
HETATM    2  H   HOH     1      13.137  45.649   9.004  1.00  0.00           H  
HETATM    3  H   HOH     1      12.812  44.634   7.615  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-105 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      20.686   6.310  20.076  1.00  0.00           O  
HETATM    2  H   HOH     1      20.668   7.309  20.332  1.00  0.00           H  
HETATM    3  H   HOH     1      19.833   6.137  19.539  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-106 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      46.440  40.273   5.945  1.00  0.00           O  
HETATM    2  H   HOH     1      45.437  40.127   6.168  1.00  0.00           H  
HETATM    3  H   HOH     1      46.786  40.062   4.996  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-107 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      16.999  45.520  10.945  1.00  0.00           O  
HETATM    2  H   HOH     1      16.549  46.416  10.939  1.00  0.00           H  
HETATM    3  H   HOH     1      17.748  45.619  11.667  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-108 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      19.831  17.394   6.240  1.00  0.00           O  
HETATM    2  H   HOH     1      19.387  17.715   7.131  1.00  0.00           H  
HETATM    3  H   HOH     1      19.201  16.762   5.789  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-109 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      41.232  10.713  20.577  1.00  0.00           O  
HETATM    2  H   HOH     1      41.736  11.250  19.894  1.00  0.00           H  
HETATM    3  H   HOH     1      41.749   9.866  20.858  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-110 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      24.087   6.996  15.068  1.00  0.00           O  
HETATM    2  H   HOH     1      24.869   7.606  14.726  1.00  0.00           H  
HETATM    3  H   HOH     1      24.040   6.199  14.424  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-111 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       1.915   4.511   5.840  1.00  0.00           O  
HETATM    2  H   HOH     1       2.661   5.062   6.305  1.00  0.00           H  
HETATM    3  H   HOH     1       2.162   4.442   4.872  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-112 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      22.481  39.189   9.013  1.00  0.00           O  
HETATM    2  H   HOH     1      22.705  39.955   8.310  1.00  0.00           H  
HETATM    3  H   HOH     1      22.371  39.690   9.894  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-113 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       4.654  35.709   0.949  1.00  0.00           O  
HETATM    2  H   HOH     1       5.323  35.094   0.651  1.00  0.00           H  
HETATM    3  H   HOH     1       4.944  36.573   0.481  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-114 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      34.285  26.905  15.784  1.00  0.00           O  
HETATM    2  H   HOH     1      34.562  26.376  16.686  1.00  0.00           H  
HETATM    3  H   HOH     1      33.850  27.816  16.085  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-115 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       6.949  23.945  72.318  1.00  0.00           O  
HETATM    2  H   HOH     1       6.202  24.196  73.026  1.00  0.00           H  
HETATM    3  H   HOH     1       7.819  24.332  72.627  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-116 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      26.551   5.638  19.449  1.00  0.00           O  
HETATM    2  H   HOH     1      25.817   5.557  18.770  1.00  0.00           H  
HETATM    3  H   HOH     1      26.899   4.665  19.610  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-117 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       2.159  12.984   3.890  1.00  0.00           O  
HETATM    2  H   HOH     1       1.992  13.041   4.907  1.00  0.00           H  
HETATM    3  H   HOH     1       1.323  12.565   3.457  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-118 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      37.022  16.610  20.034  1.00  0.00           O  
HETATM    2  H   HOH     1      36.892  16.590  18.969  1.00  0.00           H  
HETATM    3  H   HOH     1      38.043  16.390  20.176  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-119 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       7.268  29.792  18.835  1.00  0.00           O  
HETATM    2  H   HOH     1       6.550  30.023  18.207  1.00  0.00           H  
HETATM    3  H   HOH     1       7.146  30.481  19.551  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-120 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      13.980   2.956  10.405  1.00  0.00           O  
HETATM    2  H   HOH     1      14.092   3.096  11.401  1.00  0.00           H  
HETATM    3  H   HOH     1      14.578   3.575   9.842  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-121 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      11.537  26.042   0.234  1.00  0.00           O  
HETATM    2  H   HOH     1      11.900  25.680   1.108  1.00  0.00           H  
HETATM    3  H   HOH     1      11.692  27.046   0.219  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-122 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      25.539  25.912  18.382  1.00  0.00           O  
HETATM    2  H   HOH     1      24.560  25.855  18.534  1.00  0.00           H  
HETATM    3  H   HOH     1      25.628  26.560  17.580  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-123 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       2.711  14.841  13.553  1.00  0.00           O  
HETATM    2  H   HOH     1       3.158  15.258  14.322  1.00  0.00           H  
HETATM    3  H   HOH     1       2.103  14.134  13.890  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-124 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       8.133   3.678  15.095  1.00  0.00           O  
HETATM    2  H   HOH     1       8.032   2.706  14.672  1.00  0.00           H  
HETATM    3  H   HOH     1       9.103   3.763  15.489  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-125 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      13.154  39.726   8.473  1.00  0.00           O  
HETATM    2  H   HOH     1      12.379  40.387   8.517  1.00  0.00           H  
HETATM    3  H   HOH     1      12.895  38.890   9.028  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-126 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       0.631  30.423  11.456  1.00  0.00           O  
HETATM    2  H   HOH     1      -0.225  30.948  11.727  1.00  0.00           H  
HETATM    3  H   HOH     1       1.295  30.611  12.259  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-127 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      11.944  41.827  20.923  1.00  0.00           O  
HETATM    2  H   HOH     1      11.193  41.941  21.668  1.00  0.00           H  
HETATM    3  H   HOH     1      11.888  40.900  20.495  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-128 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      17.276  36.029  72.761  1.00  0.00           O  
HETATM    2  H   HOH     1      16.724  36.605  72.108  1.00  0.00           H  
HETATM    3  H   HOH     1      17.148  36.397  73.785  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-129 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      22.980   2.503   8.723  1.00  0.00           O  
HETATM    2  H   HOH     1      23.510   2.096   7.973  1.00  0.00           H  
HETATM    3  H   HOH     1      22.804   3.521   8.558  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-130 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      45.007  25.978  17.331  1.00  0.00           O  
HETATM    2  H   HOH     1      44.213  25.383  17.037  1.00  0.00           H  
HETATM    3  H   HOH     1      44.740  26.945  17.236  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-131 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       0.678  37.426  17.105  1.00  0.00           O  
HETATM    2  H   HOH     1      -0.248  37.371  16.745  1.00  0.00           H  
HETATM    3  H   HOH     1       0.687  37.960  17.952  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-132 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      15.298   3.073   1.551  1.00  0.00           O  
HETATM    2  H   HOH     1      14.446   3.531   1.246  1.00  0.00           H  
HETATM    3  H   HOH     1      15.416   3.256   2.563  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-133 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       0.893  23.897   0.642  1.00  0.00           O  
HETATM    2  H   HOH     1       1.184  22.895   0.710  1.00  0.00           H  
HETATM    3  H   HOH     1       0.352  23.853  -0.267  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-134 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      42.223  28.557   3.110  1.00  0.00           O  
HETATM    2  H   HOH     1      42.196  27.562   2.907  1.00  0.00           H  
HETATM    3  H   HOH     1      42.071  28.977   2.217  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-135 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       9.528  36.068   6.236  1.00  0.00           O  
HETATM    2  H   HOH     1       8.805  36.468   5.625  1.00  0.00           H  
HETATM    3  H   HOH     1       8.920  35.591   6.961  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-136 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      28.483  27.446  21.753  1.00  0.00           O  
HETATM    2  H   HOH     1      28.284  28.320  21.264  1.00  0.00           H  
HETATM    3  H   HOH     1      29.462  27.287  21.510  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-137 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      38.449  44.415  12.929  1.00  0.00           O  
HETATM    2  H   HOH     1      39.371  44.542  12.408  1.00  0.00           H  
HETATM    3  H   HOH     1      38.688  44.851  13.842  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-138 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       8.871  26.565   9.554  1.00  0.00           O  
HETATM    2  H   HOH     1       9.245  26.786  10.488  1.00  0.00           H  
HETATM    3  H   HOH     1       7.995  27.108   9.581  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-139 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      26.340  12.736   0.562  1.00  0.00           O  
HETATM    2  H   HOH     1      25.613  13.346   0.205  1.00  0.00           H  
HETATM    3  H   HOH     1      26.628  13.120   1.491  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-140 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      31.264   5.085   3.492  1.00  0.00           O  
HETATM    2  H   HOH     1      31.493   4.659   2.532  1.00  0.00           H  
HETATM    3  H   HOH     1      31.585   6.084   3.494  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-141 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       8.211   7.578  17.678  1.00  0.00           O  
HETATM    2  H   HOH     1       7.681   7.397  18.474  1.00  0.00           H  
HETATM    3  H   HOH     1       9.161   7.311  17.928  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-142 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      12.840  28.572  11.366  1.00  0.00           O  
HETATM    2  H   HOH     1      12.867  28.145  12.316  1.00  0.00           H  
HETATM    3  H   HOH     1      11.902  29.018  11.368  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-143 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      22.883  22.393   4.472  1.00  0.00           O  
HETATM    2  H   HOH     1      23.049  23.184   3.889  1.00  0.00           H  
HETATM    3  H   HOH     1      21.931  22.478   4.761  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-144 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      44.930  26.377   1.547  1.00  0.00           O  
HETATM    2  H   HOH     1      44.766  26.532   0.519  1.00  0.00           H  
HETATM    3  H   HOH     1      45.930  26.397   1.488  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-145 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      28.183  29.508  14.280  1.00  0.00           O  
HETATM    2  H   HOH     1      28.739  28.717  14.526  1.00  0.00           H  
HETATM    3  H   HOH     1      27.349  29.300  13.727  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-146 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       9.514  21.393  11.502  1.00  0.00           O  
HETATM    2  H   HOH     1      10.201  22.089  11.063  1.00  0.00           H  
HETATM    3  H   HOH     1       8.966  21.863  12.218  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-147 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      45.604  13.854   4.139  1.00  0.00           O  
HETATM    2  H   HOH     1      46.242  14.659   3.779  1.00  0.00           H  
HETATM    3  H   HOH     1      45.322  13.288   3.364  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-148 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      21.407  17.135   1.588  1.00  0.00           O  
HETATM    2  H   HOH     1      20.691  16.911   0.916  1.00  0.00           H  
HETATM    3  H   HOH     1      22.263  17.272   0.988  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-149 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      19.495   8.512  17.243  1.00  0.00           O  
HETATM    2  H   HOH     1      19.106   9.361  16.754  1.00  0.00           H  
HETATM    3  H   HOH     1      19.257   7.709  16.696  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-150 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      25.117  24.504   5.066  1.00  0.00           O  
HETATM    2  H   HOH     1      24.596  24.968   4.256  1.00  0.00           H  
HETATM    3  H   HOH     1      26.095  24.760   5.235  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-151 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       4.580  37.943   3.244  1.00  0.00           O  
HETATM    2  H   HOH     1       4.319  36.959   3.484  1.00  0.00           H  
HETATM    3  H   HOH     1       4.135  38.307   2.382  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-152 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      33.753  23.876  19.021  1.00  0.00           O  
HETATM    2  H   HOH     1      32.875  23.872  18.534  1.00  0.00           H  
HETATM    3  H   HOH     1      33.922  22.949  19.405  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-153 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       7.011  24.782  17.781  1.00  0.00           O  
HETATM    2  H   HOH     1       6.521  24.282  17.032  1.00  0.00           H  
HETATM    3  H   HOH     1       7.250  25.627  17.214  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-154 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       2.403  46.877  20.253  1.00  0.00           O  
HETATM    2  H   HOH     1       2.944  47.726  20.516  1.00  0.00           H  
HETATM    3  H   HOH     1       1.621  47.007  19.592  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-155 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      36.734  17.685   2.526  1.00  0.00           O  
HETATM    2  H   HOH     1      36.363  17.284   1.645  1.00  0.00           H  
HETATM    3  H   HOH     1      36.472  18.683   2.503  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-156 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      32.401   8.032  20.021  1.00  0.00           O  
HETATM    2  H   HOH     1      31.971   8.830  19.500  1.00  0.00           H  
HETATM    3  H   HOH     1      31.945   8.108  20.950  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-157 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      24.505  28.964  14.265  1.00  0.00           O  
HETATM    2  H   HOH     1      25.202  28.628  13.590  1.00  0.00           H  
HETATM    3  H   HOH     1      23.687  29.056  13.696  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-158 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      27.226   3.588   4.366  1.00  0.00           O  
HETATM    2  H   HOH     1      27.814   3.061   3.738  1.00  0.00           H  
HETATM    3  H   HOH     1      26.389   4.115   4.000  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-159 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       0.104  15.514   6.913  1.00  0.00           O  
HETATM    2  H   HOH     1      -0.647  16.272   6.686  1.00  0.00           H  
HETATM    3  H   HOH     1       0.927  16.073   6.983  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-160 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       6.269   3.181   6.834  1.00  0.00           O  
HETATM    2  H   HOH     1       7.068   3.228   7.469  1.00  0.00           H  
HETATM    3  H   HOH     1       5.446   2.853   7.381  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-161 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      26.054   9.483  14.917  1.00  0.00           O  
HETATM    2  H   HOH     1      25.862  10.341  15.522  1.00  0.00           H  
HETATM    3  H   HOH     1      26.686   8.929  15.485  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-162 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      34.270  38.573  22.663  1.00  0.00           O  
HETATM    2  H   HOH     1      33.960  37.618  22.510  1.00  0.00           H  
HETATM    3  H   HOH     1      35.046  38.439  23.395  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-163 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      44.375  34.057   0.520  1.00  0.00           O  
HETATM    2  H   HOH     1      45.428  33.931   0.578  1.00  0.00           H  
HETATM    3  H   HOH     1      43.930  33.158   0.586  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-164 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      33.811  29.540  19.819  1.00  0.00           O  
HETATM    2  H   HOH     1      34.354  29.994  20.462  1.00  0.00           H  
HETATM    3  H   HOH     1      34.245  28.713  19.452  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-165 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      45.413  17.980  20.824  1.00  0.00           O  
HETATM    2  H   HOH     1      44.768  18.425  21.505  1.00  0.00           H  
HETATM    3  H   HOH     1      46.255  17.448  21.239  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-166 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      43.461  47.229  17.544  1.00  0.00           O  
HETATM    2  H   HOH     1      43.604  48.123  17.065  1.00  0.00           H  
HETATM    3  H   HOH     1      43.711  47.175  18.548  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-167 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      22.581  26.915  10.831  1.00  0.00           O  
HETATM    2  H   HOH     1      22.364  26.179  11.538  1.00  0.00           H  
HETATM    3  H   HOH     1      21.711  27.058  10.312  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-168 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       0.528  29.684   8.771  1.00  0.00           O  
HETATM    2  H   HOH     1       0.744  30.357   8.007  1.00  0.00           H  
HETATM    3  H   HOH     1       0.587  30.144   9.669  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-169 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      16.376  47.295   4.334  1.00  0.00           O  
HETATM    2  H   HOH     1      16.830  47.248   3.354  1.00  0.00           H  
HETATM    3  H   HOH     1      16.813  46.491   4.828  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-170 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      41.413  40.345   4.623  1.00  0.00           O  
HETATM    2  H   HOH     1      41.201  40.909   3.752  1.00  0.00           H  
HETATM    3  H   HOH     1      40.802  40.559   5.431  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-171 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      35.749  45.247  19.485  1.00  0.00           O  
HETATM    2  H   HOH     1      36.612  45.869  19.388  1.00  0.00           H  
HETATM    3  H   HOH     1      35.872  44.511  20.178  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-172 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       8.755  38.561   8.433  1.00  0.00           O  
HETATM    2  H   HOH     1       9.181  38.292   9.326  1.00  0.00           H  
HETATM    3  H   HOH     1       8.848  37.758   7.804  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-173 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      18.684   6.789   7.539  1.00  0.00           O  
HETATM    2  H   HOH     1      17.906   6.448   7.008  1.00  0.00           H  
HETATM    3  H   HOH     1      19.106   7.577   7.008  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-174 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      21.498  36.617  16.166  1.00  0.00           O  
HETATM    2  H   HOH     1      22.509  36.800  16.317  1.00  0.00           H  
HETATM    3  H   HOH     1      21.455  35.921  15.397  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-175 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      17.975  10.681  16.282  1.00  0.00           O  
HETATM    2  H   HOH     1      17.345  10.788  15.511  1.00  0.00           H  
HETATM    3  H   HOH     1      17.446  10.501  17.144  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-176 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       2.130  38.710  11.959  1.00  0.00           O  
HETATM    2  H   HOH     1       1.492  39.228  12.580  1.00  0.00           H  
HETATM    3  H   HOH     1       2.329  37.801  12.404  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-177 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      12.254  21.739   8.178  1.00  0.00           O  
HETATM    2  H   HOH     1      11.739  22.330   8.818  1.00  0.00           H  
HETATM    3  H   HOH     1      13.265  21.687   8.387  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-178 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      28.240  25.544  18.428  1.00  0.00           O  
HETATM    2  H   HOH     1      28.327  25.126  19.370  1.00  0.00           H  
HETATM    3  H   HOH     1      27.213  25.792  18.408  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-179 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      20.021  46.288   3.039  1.00  0.00           O  
HETATM    2  H   HOH     1      20.165  45.979   4.057  1.00  0.00           H  
HETATM    3  H   HOH     1      19.824  45.448   2.492  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-180 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      35.843  31.527  17.217  1.00  0.00           O  
HETATM    2  H   HOH     1      34.819  31.430  17.446  1.00  0.00           H  
HETATM    3  H   HOH     1      36.420  30.789  17.614  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-181 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      38.116  14.378   6.761  1.00  0.00           O  
HETATM    2  H   HOH     1      37.556  14.417   7.574  1.00  0.00           H  
HETATM    3  H   HOH     1      37.830  15.112   6.104  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-182 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       5.200  26.628  19.262  1.00  0.00           O  
HETATM    2  H   HOH     1       5.385  27.202  20.110  1.00  0.00           H  
HETATM    3  H   HOH     1       4.307  26.115  19.375  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-183 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      15.598   3.794   4.063  1.00  0.00           O  
HETATM    2  H   HOH     1      16.542   3.359   4.048  1.00  0.00           H  
HETATM    3  H   HOH     1      15.302   3.692   4.985  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-184 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      13.745  31.952  71.453  1.00  0.00           O  
HETATM    2  H   HOH     1      14.654  32.198  71.980  1.00  0.00           H  
HETATM    3  H   HOH     1      14.099  31.913  70.453  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-185 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      43.178  32.058  11.525  1.00  0.00           O  
HETATM    2  H   HOH     1      43.621  32.864  11.028  1.00  0.00           H  
HETATM    3  H   HOH     1      42.579  31.411  10.908  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-186 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      35.910  10.364  21.282  1.00  0.00           O  
HETATM    2  H   HOH     1      36.689   9.698  20.951  1.00  0.00           H  
HETATM    3  H   HOH     1      36.342  11.227  21.695  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-187 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      37.032  28.873   7.327  1.00  0.00           O  
HETATM    2  H   HOH     1      35.985  28.904   7.152  1.00  0.00           H  
HETATM    3  H   HOH     1      37.379  29.797   7.008  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-188 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      30.782  44.160   5.188  1.00  0.00           O  
HETATM    2  H   HOH     1      30.980  44.733   6.037  1.00  0.00           H  
HETATM    3  H   HOH     1      30.119  43.419   5.475  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-189 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      33.158   7.289  15.994  1.00  0.00           O  
HETATM    2  H   HOH     1      33.582   8.217  15.862  1.00  0.00           H  
HETATM    3  H   HOH     1      32.153   7.437  15.755  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-190 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       5.681   1.882   2.271  1.00  0.00           O  
HETATM    2  H   HOH     1       5.155   1.146   1.764  1.00  0.00           H  
HETATM    3  H   HOH     1       6.485   2.082   1.632  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-191 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      24.261   0.637  19.715  1.00  0.00           O  
HETATM    2  H   HOH     1      24.184   1.646  19.993  1.00  0.00           H  
HETATM    3  H   HOH     1      25.229   0.571  19.355  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-192 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      34.455  15.104   3.577  1.00  0.00           O  
HETATM    2  H   HOH     1      35.348  14.573   3.323  1.00  0.00           H  
HETATM    3  H   HOH     1      33.995  14.769   4.428  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-193 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      19.224   8.958   9.571  1.00  0.00           O  
HETATM    2  H   HOH     1      19.189   9.924   9.299  1.00  0.00           H  
HETATM    3  H   HOH     1      19.407   8.468   8.716  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-194 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      41.940  21.418  72.153  1.00  0.00           O  
HETATM    2  H   HOH     1      41.671  20.632  71.539  1.00  0.00           H  
HETATM    3  H   HOH     1      41.283  21.398  72.961  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-195 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      13.832  24.625   5.452  1.00  0.00           O  
HETATM    2  H   HOH     1      14.438  24.726   4.669  1.00  0.00           H  
HETATM    3  H   HOH     1      13.511  23.642   5.637  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-196 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      35.834  45.075  11.698  1.00  0.00           O  
HETATM    2  H   HOH     1      36.677  44.989  12.277  1.00  0.00           H  
HETATM    3  H   HOH     1      34.975  45.387  12.231  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-197 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      17.038  19.505  20.192  1.00  0.00           O  
HETATM    2  H   HOH     1      17.357  19.708  19.232  1.00  0.00           H  
HETATM    3  H   HOH     1      17.891  19.577  20.779  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-198 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      44.484   8.346   7.026  1.00  0.00           O  
HETATM    2  H   HOH     1      45.479   8.093   7.083  1.00  0.00           H  
HETATM    3  H   HOH     1      43.957   7.645   7.517  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-199 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      31.298  46.328   6.621  1.00  0.00           O  
HETATM    2  H   HOH     1      30.291  46.526   6.462  1.00  0.00           H  
HETATM    3  H   HOH     1      31.830  46.891   5.922  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-200 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      17.057  21.888  22.616  1.00  0.00           O  
HETATM    2  H   HOH     1      17.759  21.117  22.514  1.00  0.00           H  
HETATM    3  H   HOH     1      16.124  21.553  22.259  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-201 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      23.652  42.831  20.657  1.00  0.00           O  
HETATM    2  H   HOH     1      23.890  42.214  21.482  1.00  0.00           H  
HETATM    3  H   HOH     1      22.884  42.363  20.169  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-202 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      47.250  26.343  20.311  1.00  0.00           O  
HETATM    2  H   HOH     1      47.257  26.814  19.380  1.00  0.00           H  
HETATM    3  H   HOH     1      47.877  26.756  21.020  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-203 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      33.603   2.440  19.650  1.00  0.00           O  
HETATM    2  H   HOH     1      33.578   3.333  20.146  1.00  0.00           H  
HETATM    3  H   HOH     1      34.588   2.268  19.442  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-204 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      36.088  43.527  21.753  1.00  0.00           O  
HETATM    2  H   HOH     1      35.767  42.554  21.578  1.00  0.00           H  
HETATM    3  H   HOH     1      35.670  43.942  22.613  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-205 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       8.997   8.774  10.583  1.00  0.00           O  
HETATM    2  H   HOH     1       9.585   8.798   9.704  1.00  0.00           H  
HETATM    3  H   HOH     1       9.509   9.495  11.127  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-206 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       0.285  24.415   7.450  1.00  0.00           O  
HETATM    2  H   HOH     1      -0.423  24.895   8.001  1.00  0.00           H  
HETATM    3  H   HOH     1       0.383  24.857   6.601  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-207 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      22.617  26.911   4.323  1.00  0.00           O  
HETATM    2  H   HOH     1      23.106  27.660   3.883  1.00  0.00           H  
HETATM    3  H   HOH     1      22.327  27.230   5.249  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-208 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       0.201  34.214  13.523  1.00  0.00           O  
HETATM    2  H   HOH     1      -0.138  33.824  12.586  1.00  0.00           H  
HETATM    3  H   HOH     1      -0.611  34.087  14.133  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-209 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      28.485  21.652   0.455  1.00  0.00           O  
HETATM    2  H   HOH     1      29.391  22.187   0.416  1.00  0.00           H  
HETATM    3  H   HOH     1      28.253  21.394   1.375  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-210 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      22.183  20.417  13.342  1.00  0.00           O  
HETATM    2  H   HOH     1      23.129  20.559  13.673  1.00  0.00           H  
HETATM    3  H   HOH     1      22.137  19.388  13.397  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-211 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      21.440  30.276  19.642  1.00  0.00           O  
HETATM    2  H   HOH     1      21.588  30.766  18.748  1.00  0.00           H  
HETATM    3  H   HOH     1      21.563  29.264  19.691  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-212 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      42.740  41.751  16.489  1.00  0.00           O  
HETATM    2  H   HOH     1      43.079  41.075  15.771  1.00  0.00           H  
HETATM    3  H   HOH     1      42.932  42.733  16.367  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-213 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       6.673  33.454  17.881  1.00  0.00           O  
HETATM    2  H   HOH     1       5.975  33.200  17.226  1.00  0.00           H  
HETATM    3  H   HOH     1       7.469  33.160  17.298  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-214 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      42.851  19.716  11.615  1.00  0.00           O  
HETATM    2  H   HOH     1      43.507  20.412  11.215  1.00  0.00           H  
HETATM    3  H   HOH     1      43.309  18.840  11.590  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-215 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      19.042   6.565  13.606  1.00  0.00           O  
HETATM    2  H   HOH     1      19.952   6.075  13.825  1.00  0.00           H  
HETATM    3  H   HOH     1      19.220   7.512  13.274  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-216 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      16.243  24.812  17.425  1.00  0.00           O  
HETATM    2  H   HOH     1      15.805  25.694  17.575  1.00  0.00           H  
HETATM    3  H   HOH     1      16.052  24.453  18.371  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-217 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      37.253  37.292   8.296  1.00  0.00           O  
HETATM    2  H   HOH     1      36.416  37.174   7.746  1.00  0.00           H  
HETATM    3  H   HOH     1      37.791  36.402   8.094  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-218 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       6.032  41.522   0.736  1.00  0.00           O  
HETATM    2  H   HOH     1       6.556  40.764   1.160  1.00  0.00           H  
HETATM    3  H   HOH     1       5.878  41.404  -0.274  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-219 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      13.256  27.939   8.614  1.00  0.00           O  
HETATM    2  H   HOH     1      12.528  27.607   7.936  1.00  0.00           H  
HETATM    3  H   HOH     1      12.955  27.945   9.613  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-220 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      40.688  14.144  17.395  1.00  0.00           O  
HETATM    2  H   HOH     1      41.702  14.124  17.257  1.00  0.00           H  
HETATM    3  H   HOH     1      40.449  14.293  18.355  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-221 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      40.585  27.182   0.533  1.00  0.00           O  
HETATM    2  H   HOH     1      41.108  26.393   0.191  1.00  0.00           H  
HETATM    3  H   HOH     1      40.163  26.911   1.420  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-222 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      28.466  10.265  18.361  1.00  0.00           O  
HETATM    2  H   HOH     1      27.630  10.305  18.954  1.00  0.00           H  
HETATM    3  H   HOH     1      28.697  11.140  17.833  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-223 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      17.967  20.433  17.697  1.00  0.00           O  
HETATM    2  H   HOH     1      17.046  20.743  17.356  1.00  0.00           H  
HETATM    3  H   HOH     1      18.491  21.175  18.240  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-224 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      10.838  32.831   4.359  1.00  0.00           O  
HETATM    2  H   HOH     1      10.818  31.817   4.525  1.00  0.00           H  
HETATM    3  H   HOH     1      11.293  33.058   3.463  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-225 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      30.674  31.139  19.830  1.00  0.00           O  
HETATM    2  H   HOH     1      30.176  31.932  19.398  1.00  0.00           H  
HETATM    3  H   HOH     1      29.931  30.528  20.059  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-226 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       0.179   1.083  16.090  1.00  0.00           O  
HETATM    2  H   HOH     1      -0.562   1.868  16.021  1.00  0.00           H  
HETATM    3  H   HOH     1       0.419   0.696  15.155  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-227 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      41.820  20.791  15.324  1.00  0.00           O  
HETATM    2  H   HOH     1      42.441  20.316  15.940  1.00  0.00           H  
HETATM    3  H   HOH     1      42.362  21.611  14.992  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-228 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      44.645   4.863   1.209  1.00  0.00           O  
HETATM    2  H   HOH     1      45.397   5.068   0.529  1.00  0.00           H  
HETATM    3  H   HOH     1      44.926   5.252   2.132  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-229 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      10.568  43.439   5.606  1.00  0.00           O  
HETATM    2  H   HOH     1      10.713  42.743   6.354  1.00  0.00           H  
HETATM    3  H   HOH     1       9.670  43.919   5.565  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-230 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      15.453   9.555  20.392  1.00  0.00           O  
HETATM    2  H   HOH     1      16.167   8.925  20.041  1.00  0.00           H  
HETATM    3  H   HOH     1      15.649  10.468  19.914  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-231 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      39.811  42.337  14.668  1.00  0.00           O  
HETATM    2  H   HOH     1      39.056  41.878  14.128  1.00  0.00           H  
HETATM    3  H   HOH     1      39.475  42.383  15.668  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-232 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       4.788  31.141   4.273  1.00  0.00           O  
HETATM    2  H   HOH     1       5.777  30.854   4.437  1.00  0.00           H  
HETATM    3  H   HOH     1       4.510  31.759   5.094  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-233 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      19.065   5.578   4.371  1.00  0.00           O  
HETATM    2  H   HOH     1      18.083   5.964   4.467  1.00  0.00           H  
HETATM    3  H   HOH     1      19.356   5.996   3.476  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-234 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       6.773   0.797  21.887  1.00  0.00           O  
HETATM    2  H   HOH     1       7.725   0.660  22.195  1.00  0.00           H  
HETATM    3  H   HOH     1       6.304  -0.142  21.780  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-235 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      35.653  22.895  16.296  1.00  0.00           O  
HETATM    2  H   HOH     1      36.357  22.203  15.945  1.00  0.00           H  
HETATM    3  H   HOH     1      35.895  23.248  17.209  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-236 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      20.903  13.765  11.239  1.00  0.00           O  
HETATM    2  H   HOH     1      21.426  14.143  12.065  1.00  0.00           H  
HETATM    3  H   HOH     1      21.193  14.014  10.259  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-237 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      27.744  12.769  16.797  1.00  0.00           O  
HETATM    2  H   HOH     1      27.968  13.016  15.829  1.00  0.00           H  
HETATM    3  H   HOH     1      28.531  13.210  17.259  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-238 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      26.752  16.885  18.819  1.00  0.00           O  
HETATM    2  H   HOH     1      26.888  17.188  17.819  1.00  0.00           H  
HETATM    3  H   HOH     1      25.774  17.148  19.118  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-239 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      12.311  14.044  13.707  1.00  0.00           O  
HETATM    2  H   HOH     1      12.802  14.165  14.613  1.00  0.00           H  
HETATM    3  H   HOH     1      12.345  14.951  13.166  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-240 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      14.794  46.825  16.879  1.00  0.00           O  
HETATM    2  H   HOH     1      14.981  47.349  17.759  1.00  0.00           H  
HETATM    3  H   HOH     1      14.202  47.429  16.351  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-241 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      30.871  43.530   1.426  1.00  0.00           O  
HETATM    2  H   HOH     1      31.829  43.927   1.632  1.00  0.00           H  
HETATM    3  H   HOH     1      30.777  42.748   2.062  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-242 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      11.639  13.647   9.065  1.00  0.00           O  
HETATM    2  H   HOH     1      10.797  14.235   8.783  1.00  0.00           H  
HETATM    3  H   HOH     1      12.481  14.176   9.331  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-243 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      31.896  44.813  15.032  1.00  0.00           O  
HETATM    2  H   HOH     1      30.898  44.910  15.306  1.00  0.00           H  
HETATM    3  H   HOH     1      32.551  44.692  15.776  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-244 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      36.614  16.198   0.100  1.00  0.00           O  
HETATM    2  H   HOH     1      36.491  15.216  -0.248  1.00  0.00           H  
HETATM    3  H   HOH     1      37.508  16.460  -0.213  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-245 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       1.901  12.628  14.873  1.00  0.00           O  
HETATM    2  H   HOH     1       2.024  12.212  13.940  1.00  0.00           H  
HETATM    3  H   HOH     1       2.657  12.299  15.513  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-246 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      11.470  11.975  73.247  1.00  0.00           O  
HETATM    2  H   HOH     1      10.552  12.270  72.850  1.00  0.00           H  
HETATM    3  H   HOH     1      11.989  12.701  72.815  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-247 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      40.099  45.837   6.721  1.00  0.00           O  
HETATM    2  H   HOH     1      40.707  46.553   7.136  1.00  0.00           H  
HETATM    3  H   HOH     1      39.575  46.297   5.915  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-248 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      24.375   6.488   7.784  1.00  0.00           O  
HETATM    2  H   HOH     1      24.978   5.678   7.712  1.00  0.00           H  
HETATM    3  H   HOH     1      24.460   7.032   8.620  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-249 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      28.683  10.051  21.364  1.00  0.00           O  
HETATM    2  H   HOH     1      27.832  10.519  20.950  1.00  0.00           H  
HETATM    3  H   HOH     1      28.771   9.048  20.972  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-250 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      32.610  12.866  12.516  1.00  0.00           O  
HETATM    2  H   HOH     1      33.612  12.868  12.417  1.00  0.00           H  
HETATM    3  H   HOH     1      32.284  13.588  11.837  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-251 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      28.726  44.619  21.174  1.00  0.00           O  
HETATM    2  H   HOH     1      27.981  43.887  21.081  1.00  0.00           H  
HETATM    3  H   HOH     1      28.493  45.423  21.743  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-252 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      31.541  44.754  21.148  1.00  0.00           O  
HETATM    2  H   HOH     1      30.534  44.677  21.018  1.00  0.00           H  
HETATM    3  H   HOH     1      31.846  43.761  21.048  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-253 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      39.713   7.400  22.292  1.00  0.00           O  
HETATM    2  H   HOH     1      39.050   6.630  22.495  1.00  0.00           H  
HETATM    3  H   HOH     1      40.554   6.833  21.973  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-254 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      15.617  37.894   8.348  1.00  0.00           O  
HETATM    2  H   HOH     1      15.176  36.994   8.246  1.00  0.00           H  
HETATM    3  H   HOH     1      14.789  38.490   8.418  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-255 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      13.295  46.740  23.648  1.00  0.00           O  
HETATM    2  H   HOH     1      12.474  47.275  23.393  1.00  0.00           H  
HETATM    3  H   HOH     1      14.009  47.000  22.996  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-256 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      27.832   5.945  14.843  1.00  0.00           O  
HETATM    2  H   HOH     1      27.830   6.607  15.702  1.00  0.00           H  
HETATM    3  H   HOH     1      27.711   6.385  13.995  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-257 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      28.848  42.392   6.201  1.00  0.00           O  
HETATM    2  H   HOH     1      29.366  42.496   7.107  1.00  0.00           H  
HETATM    3  H   HOH     1      27.983  41.904   6.349  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-258 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      34.568  37.369   6.647  1.00  0.00           O  
HETATM    2  H   HOH     1      34.481  36.438   7.010  1.00  0.00           H  
HETATM    3  H   HOH     1      33.694  37.706   6.199  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-259 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      10.907  43.498  10.069  1.00  0.00           O  
HETATM    2  H   HOH     1      11.551  44.031   9.440  1.00  0.00           H  
HETATM    3  H   HOH     1      10.651  43.958  10.946  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-260 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      20.555  10.634   2.654  1.00  0.00           O  
HETATM    2  H   HOH     1      20.420   9.805   3.299  1.00  0.00           H  
HETATM    3  H   HOH     1      21.410  10.643   2.092  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-261 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      41.461  44.017  18.463  1.00  0.00           O  
HETATM    2  H   HOH     1      41.334  44.453  17.520  1.00  0.00           H  
HETATM    3  H   HOH     1      41.010  44.661  19.140  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-262 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       2.594  12.063  12.059  1.00  0.00           O  
HETATM    2  H   HOH     1       3.613  12.091  12.169  1.00  0.00           H  
HETATM    3  H   HOH     1       2.435  12.346  11.063  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-263 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      27.423  21.568   5.019  1.00  0.00           O  
HETATM    2  H   HOH     1      27.543  22.555   4.830  1.00  0.00           H  
HETATM    3  H   HOH     1      26.421  21.381   5.293  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-264 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      30.467  10.063   0.128  1.00  0.00           O  
HETATM    2  H   HOH     1      31.316  10.411   0.535  1.00  0.00           H  
HETATM    3  H   HOH     1      30.094  10.889  -0.320  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-265 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      27.657  14.631   2.702  1.00  0.00           O  
HETATM    2  H   HOH     1      27.099  14.936   3.533  1.00  0.00           H  
HETATM    3  H   HOH     1      28.253  15.401   2.321  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-266 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       1.751  42.610  18.433  1.00  0.00           O  
HETATM    2  H   HOH     1       1.076  43.338  18.649  1.00  0.00           H  
HETATM    3  H   HOH     1       2.532  43.016  17.949  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-267 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      24.789  21.380   6.038  1.00  0.00           O  
HETATM    2  H   HOH     1      24.259  21.631   5.197  1.00  0.00           H  
HETATM    3  H   HOH     1      24.762  20.428   6.265  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-268 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      22.605  17.480  13.064  1.00  0.00           O  
HETATM    2  H   HOH     1      23.435  17.775  12.464  1.00  0.00           H  
HETATM    3  H   HOH     1      23.066  17.050  13.906  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-269 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       3.800  22.210   6.163  1.00  0.00           O  
HETATM    2  H   HOH     1       3.209  22.600   6.865  1.00  0.00           H  
HETATM    3  H   HOH     1       3.399  22.504   5.284  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-270 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      47.192  34.305   7.333  1.00  0.00           O  
HETATM    2  H   HOH     1      48.000  34.584   7.924  1.00  0.00           H  
HETATM    3  H   HOH     1      47.201  34.541   6.339  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-271 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       1.922  29.989  14.122  1.00  0.00           O  
HETATM    2  H   HOH     1       1.124  29.332  14.153  1.00  0.00           H  
HETATM    3  H   HOH     1       1.776  30.790  14.713  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-272 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      38.138  28.428   9.706  1.00  0.00           O  
HETATM    2  H   HOH     1      38.708  29.314   9.738  1.00  0.00           H  
HETATM    3  H   HOH     1      37.514  28.531   8.836  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-273 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      34.075  43.431   6.138  1.00  0.00           O  
HETATM    2  H   HOH     1      33.915  42.491   5.874  1.00  0.00           H  
HETATM    3  H   HOH     1      35.007  43.696   5.912  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-274 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       5.906  34.282  13.322  1.00  0.00           O  
HETATM    2  H   HOH     1       5.978  35.060  14.011  1.00  0.00           H  
HETATM    3  H   HOH     1       5.403  34.614  12.457  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-275 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      46.690  42.906   5.751  1.00  0.00           O  
HETATM    2  H   HOH     1      46.520  41.909   5.759  1.00  0.00           H  
HETATM    3  H   HOH     1      47.022  43.249   4.824  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-276 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      17.253   8.347   0.630  1.00  0.00           O  
HETATM    2  H   HOH     1      17.040   7.355   0.504  1.00  0.00           H  
HETATM    3  H   HOH     1      18.259   8.412   0.651  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-277 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      12.047  44.409  21.371  1.00  0.00           O  
HETATM    2  H   HOH     1      12.115  43.404  21.227  1.00  0.00           H  
HETATM    3  H   HOH     1      12.879  44.791  21.870  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-278 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      44.134  44.617  19.074  1.00  0.00           O  
HETATM    2  H   HOH     1      44.066  45.617  19.334  1.00  0.00           H  
HETATM    3  H   HOH     1      43.205  44.159  18.871  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-279 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      45.554  28.579   8.408  1.00  0.00           O  
HETATM    2  H   HOH     1      46.455  29.018   8.503  1.00  0.00           H  
HETATM    3  H   HOH     1      44.818  29.203   8.760  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-280 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      11.889  38.491  16.591  1.00  0.00           O  
HETATM    2  H   HOH     1      12.829  38.056  16.650  1.00  0.00           H  
HETATM    3  H   HOH     1      11.581  38.811  17.518  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-281 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      33.347  30.065  13.593  1.00  0.00           O  
HETATM    2  H   HOH     1      34.052  29.497  13.093  1.00  0.00           H  
HETATM    3  H   HOH     1      33.109  29.496  14.418  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-282 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      21.979   9.165  17.982  1.00  0.00           O  
HETATM    2  H   HOH     1      21.325   8.430  17.785  1.00  0.00           H  
HETATM    3  H   HOH     1      22.073   9.668  17.093  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-283 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       8.001  38.326   0.076  1.00  0.00           O  
HETATM    2  H   HOH     1       7.931  38.890   0.883  1.00  0.00           H  
HETATM    3  H   HOH     1       7.055  38.077  -0.221  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-284 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       0.442   0.904  13.265  1.00  0.00           O  
HETATM    2  H   HOH     1       0.540  -0.083  13.141  1.00  0.00           H  
HETATM    3  H   HOH     1       1.364   1.353  13.082  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-285 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       4.311  23.913   0.274  1.00  0.00           O  
HETATM    2  H   HOH     1       4.353  23.350   1.162  1.00  0.00           H  
HETATM    3  H   HOH     1       4.083  23.193  -0.466  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-286 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      17.669  10.664  22.840  1.00  0.00           O  
HETATM    2  H   HOH     1      17.220  11.495  22.436  1.00  0.00           H  
HETATM    3  H   HOH     1      17.320  10.615  23.833  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-287 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       3.448  28.860  12.326  1.00  0.00           O  
HETATM    2  H   HOH     1       3.898  29.560  11.660  1.00  0.00           H  
HETATM    3  H   HOH     1       2.777  29.414  12.910  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-288 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      17.586  30.125  10.568  1.00  0.00           O  
HETATM    2  H   HOH     1      17.043  29.541  11.270  1.00  0.00           H  
HETATM    3  H   HOH     1      17.574  31.127  10.930  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-289 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       2.327  15.449   1.857  1.00  0.00           O  
HETATM    2  H   HOH     1       2.058  14.646   2.418  1.00  0.00           H  
HETATM    3  H   HOH     1       3.357  15.493   1.752  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-290 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      28.660   2.171  17.439  1.00  0.00           O  
HETATM    2  H   HOH     1      28.315   2.536  16.518  1.00  0.00           H  
HETATM    3  H   HOH     1      29.384   1.526  17.184  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-291 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       1.502  17.697  73.314  1.00  0.00           O  
HETATM    2  H   HOH     1       0.509  17.649  73.119  1.00  0.00           H  
HETATM    3  H   HOH     1       1.945  16.835  73.629  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-292 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       9.453  12.061  10.074  1.00  0.00           O  
HETATM    2  H   HOH     1      10.380  12.542   9.931  1.00  0.00           H  
HETATM    3  H   HOH     1       9.535  11.613  10.986  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-293 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      25.496  30.259  21.573  1.00  0.00           O  
HETATM    2  H   HOH     1      25.505  29.700  22.431  1.00  0.00           H  
HETATM    3  H   HOH     1      24.706  30.927  21.620  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-294 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      14.006  39.804   5.893  1.00  0.00           O  
HETATM    2  H   HOH     1      13.711  39.815   6.859  1.00  0.00           H  
HETATM    3  H   HOH     1      13.229  40.317   5.365  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-295 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      28.488  16.777   8.911  1.00  0.00           O  
HETATM    2  H   HOH     1      28.043  17.110   8.069  1.00  0.00           H  
HETATM    3  H   HOH     1      29.415  16.377   8.718  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-296 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      11.773  36.266   2.629  1.00  0.00           O  
HETATM    2  H   HOH     1      12.465  36.494   3.378  1.00  0.00           H  
HETATM    3  H   HOH     1      11.930  35.267   2.591  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-297 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       6.679   9.581  11.794  1.00  0.00           O  
HETATM    2  H   HOH     1       6.679   9.798  12.802  1.00  0.00           H  
HETATM    3  H   HOH     1       7.576   9.222  11.352  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-298 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      44.183  46.287   2.899  1.00  0.00           O  
HETATM    2  H   HOH     1      44.327  45.437   2.317  1.00  0.00           H  
HETATM    3  H   HOH     1      44.673  46.078   3.753  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-299 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      37.852  21.018  12.687  1.00  0.00           O  
HETATM    2  H   HOH     1      38.842  20.981  12.339  1.00  0.00           H  
HETATM    3  H   HOH     1      37.234  20.938  11.891  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-300 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      16.380  42.572  19.761  1.00  0.00           O  
HETATM    2  H   HOH     1      16.975  41.847  20.211  1.00  0.00           H  
HETATM    3  H   HOH     1      16.348  42.331  18.783  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-301 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      29.981  22.163  10.190  1.00  0.00           O  
HETATM    2  H   HOH     1      29.035  21.855   9.974  1.00  0.00           H  
HETATM    3  H   HOH     1      30.089  22.036  11.182  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-302 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      39.671  30.963  10.639  1.00  0.00           O  
HETATM    2  H   HOH     1      40.550  30.616  10.268  1.00  0.00           H  
HETATM    3  H   HOH     1      39.305  31.887  10.269  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-303 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      42.131  29.020   6.805  1.00  0.00           O  
HETATM    2  H   HOH     1      42.816  29.264   6.097  1.00  0.00           H  
HETATM    3  H   HOH     1      41.256  28.606   6.385  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-304 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      42.036  16.685  22.437  1.00  0.00           O  
HETATM    2  H   HOH     1      42.027  16.056  23.222  1.00  0.00           H  
HETATM    3  H   HOH     1      42.594  16.416  21.663  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-305 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      12.204   7.316  21.128  1.00  0.00           O  
HETATM    2  H   HOH     1      11.802   7.888  21.859  1.00  0.00           H  
HETATM    3  H   HOH     1      12.623   6.495  21.548  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-306 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      17.671  26.657  10.366  1.00  0.00           O  
HETATM    2  H   HOH     1      17.395  27.596  10.144  1.00  0.00           H  
HETATM    3  H   HOH     1      17.818  26.511  11.367  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-307 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      14.819  44.193  24.111  1.00  0.00           O  
HETATM    2  H   HOH     1      15.594  44.224  24.707  1.00  0.00           H  
HETATM    3  H   HOH     1      14.227  44.963  24.307  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-308 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      36.110  20.613   2.661  1.00  0.00           O  
HETATM    2  H   HOH     1      36.642  21.403   2.268  1.00  0.00           H  
HETATM    3  H   HOH     1      36.311  20.597   3.701  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-309 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      36.216   8.738  10.760  1.00  0.00           O  
HETATM    2  H   HOH     1      35.987   7.823  10.933  1.00  0.00           H  
HETATM    3  H   HOH     1      36.506   9.115  11.693  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-310 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      36.691   9.048  13.765  1.00  0.00           O  
HETATM    2  H   HOH     1      35.898   9.183  14.401  1.00  0.00           H  
HETATM    3  H   HOH     1      37.354   8.375  14.180  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-311 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      30.032  23.534   7.368  1.00  0.00           O  
HETATM    2  H   HOH     1      30.711  24.285   7.073  1.00  0.00           H  
HETATM    3  H   HOH     1      30.459  22.662   7.406  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-312 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      24.880  47.097   5.882  1.00  0.00           O  
HETATM    2  H   HOH     1      25.317  46.388   5.259  1.00  0.00           H  
HETATM    3  H   HOH     1      24.143  47.612   5.382  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-313 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      17.666   6.805  15.809  1.00  0.00           O  
HETATM    2  H   HOH     1      17.103   5.927  15.675  1.00  0.00           H  
HETATM    3  H   HOH     1      18.112   6.868  14.856  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-314 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      17.207  27.327   4.427  1.00  0.00           O  
HETATM    2  H   HOH     1      18.229  27.150   4.493  1.00  0.00           H  
HETATM    3  H   HOH     1      17.077  28.326   4.132  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-315 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       7.474  10.802  21.268  1.00  0.00           O  
HETATM    2  H   HOH     1       6.840  11.062  20.497  1.00  0.00           H  
HETATM    3  H   HOH     1       8.491  10.974  21.000  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-316 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      12.138   1.896  15.972  1.00  0.00           O  
HETATM    2  H   HOH     1      12.979   1.811  15.420  1.00  0.00           H  
HETATM    3  H   HOH     1      11.709   2.802  15.789  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-317 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      45.055  19.556   8.532  1.00  0.00           O  
HETATM    2  H   HOH     1      45.663  19.933   7.830  1.00  0.00           H  
HETATM    3  H   HOH     1      44.914  20.266   9.347  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-318 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       9.490  27.112  11.995  1.00  0.00           O  
HETATM    2  H   HOH     1       9.956  27.989  12.215  1.00  0.00           H  
HETATM    3  H   HOH     1       8.454  27.215  12.180  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-319 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      36.489  45.248   3.771  1.00  0.00           O  
HETATM    2  H   HOH     1      36.323  45.104   4.792  1.00  0.00           H  
HETATM    3  H   HOH     1      35.670  45.585   3.327  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-320 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      35.310  27.937   1.793  1.00  0.00           O  
HETATM    2  H   HOH     1      35.955  28.653   1.424  1.00  0.00           H  
HETATM    3  H   HOH     1      35.026  28.091   2.787  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-321 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       8.126  11.105  14.368  1.00  0.00           O  
HETATM    2  H   HOH     1       8.893  10.594  14.859  1.00  0.00           H  
HETATM    3  H   HOH     1       8.526  11.742  13.704  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-322 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      34.699   1.414   7.233  1.00  0.00           O  
HETATM    2  H   HOH     1      34.074   1.309   8.061  1.00  0.00           H  
HETATM    3  H   HOH     1      35.562   0.836   7.361  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-323 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      40.078  35.551  11.612  1.00  0.00           O  
HETATM    2  H   HOH     1      41.002  35.740  12.004  1.00  0.00           H  
HETATM    3  H   HOH     1      39.436  36.371  11.676  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-324 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      34.395  27.940   4.714  1.00  0.00           O  
HETATM    2  H   HOH     1      34.087  28.451   5.543  1.00  0.00           H  
HETATM    3  H   HOH     1      35.088  27.160   4.987  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-325 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      41.847  38.261  18.308  1.00  0.00           O  
HETATM    2  H   HOH     1      41.201  38.434  17.552  1.00  0.00           H  
HETATM    3  H   HOH     1      41.271  38.199  19.154  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-326 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      38.563   0.750   2.142  1.00  0.00           O  
HETATM    2  H   HOH     1      37.568   0.717   1.861  1.00  0.00           H  
HETATM    3  H   HOH     1      39.006   1.704   2.114  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-327 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      14.224  11.091   4.938  1.00  0.00           O  
HETATM    2  H   HOH     1      13.206  11.050   4.836  1.00  0.00           H  
HETATM    3  H   HOH     1      14.669  10.261   4.541  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-328 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      23.149  13.638  17.558  1.00  0.00           O  
HETATM    2  H   HOH     1      22.795  13.331  18.491  1.00  0.00           H  
HETATM    3  H   HOH     1      22.889  12.899  16.871  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-329 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      45.246  33.014  14.903  1.00  0.00           O  
HETATM    2  H   HOH     1      44.235  33.214  14.798  1.00  0.00           H  
HETATM    3  H   HOH     1      45.479  32.886  15.870  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-330 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       3.021  13.034   9.495  1.00  0.00           O  
HETATM    2  H   HOH     1       3.651  12.630   8.794  1.00  0.00           H  
HETATM    3  H   HOH     1       3.656  13.362  10.228  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-331 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      29.008  39.150   7.717  1.00  0.00           O  
HETATM    2  H   HOH     1      28.753  38.142   7.881  1.00  0.00           H  
HETATM    3  H   HOH     1      28.157  39.661   7.403  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-332 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      38.501   1.779   5.638  1.00  0.00           O  
HETATM    2  H   HOH     1      37.919   2.605   5.374  1.00  0.00           H  
HETATM    3  H   HOH     1      38.903   1.435   4.764  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-333 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      41.285  47.314  12.939  1.00  0.00           O  
HETATM    2  H   HOH     1      40.516  46.650  13.291  1.00  0.00           H  
HETATM    3  H   HOH     1      42.154  46.989  13.324  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-334 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      46.445  27.804  11.724  1.00  0.00           O  
HETATM    2  H   HOH     1      46.991  28.585  11.363  1.00  0.00           H  
HETATM    3  H   HOH     1      46.520  27.853  12.722  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-335 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      36.750  30.164   0.873  1.00  0.00           O  
HETATM    2  H   HOH     1      36.109  30.890   1.043  1.00  0.00           H  
HETATM    3  H   HOH     1      37.463  30.380   0.226  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-336 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      23.321  32.809   3.143  1.00  0.00           O  
HETATM    2  H   HOH     1      22.288  32.716   3.250  1.00  0.00           H  
HETATM    3  H   HOH     1      23.643  32.388   4.058  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-337 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      43.739  10.974   3.862  1.00  0.00           O  
HETATM    2  H   HOH     1      44.736  10.882   4.197  1.00  0.00           H  
HETATM    3  H   HOH     1      43.289  10.159   4.260  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-338 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       2.589  22.716  19.193  1.00  0.00           O  
HETATM    2  H   HOH     1       3.270  22.333  19.817  1.00  0.00           H  
HETATM    3  H   HOH     1       2.729  22.199  18.312  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-339 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       3.778  19.796   4.694  1.00  0.00           O  
HETATM    2  H   HOH     1       4.116  20.347   5.452  1.00  0.00           H  
HETATM    3  H   HOH     1       4.612  19.613   4.144  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-340 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      11.443   0.556   0.114  1.00  0.00           O  
HETATM    2  H   HOH     1      10.472   0.434  -0.006  1.00  0.00           H  
HETATM    3  H   HOH     1      11.695   0.644   1.116  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-341 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      15.270  44.450  21.466  1.00  0.00           O  
HETATM    2  H   HOH     1      15.569  43.713  20.863  1.00  0.00           H  
HETATM    3  H   HOH     1      15.153  44.288  22.486  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-342 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      32.641  32.759   5.386  1.00  0.00           O  
HETATM    2  H   HOH     1      32.040  33.571   5.617  1.00  0.00           H  
HETATM    3  H   HOH     1      32.582  32.736   4.351  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-343 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      15.760  32.699  73.349  1.00  0.00           O  
HETATM    2  H   HOH     1      15.244  33.293  74.009  1.00  0.00           H  
HETATM    3  H   HOH     1      16.760  32.908  73.538  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-344 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      32.102  10.534   4.692  1.00  0.00           O  
HETATM    2  H   HOH     1      31.998   9.640   5.288  1.00  0.00           H  
HETATM    3  H   HOH     1      32.311  10.374   3.708  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-345 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      33.061   5.988   6.374  1.00  0.00           O  
HETATM    2  H   HOH     1      32.320   6.625   6.554  1.00  0.00           H  
HETATM    3  H   HOH     1      33.793   6.046   7.100  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-346 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      24.076  34.255  17.460  1.00  0.00           O  
HETATM    2  H   HOH     1      24.316  35.227  17.522  1.00  0.00           H  
HETATM    3  H   HOH     1      23.254  34.064  18.112  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-347 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      37.396  21.986  19.955  1.00  0.00           O  
HETATM    2  H   HOH     1      38.034  21.357  19.502  1.00  0.00           H  
HETATM    3  H   HOH     1      37.842  22.797  20.280  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-348 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      19.094  36.683  14.619  1.00  0.00           O  
HETATM    2  H   HOH     1      19.666  36.920  15.388  1.00  0.00           H  
HETATM    3  H   HOH     1      18.150  37.032  14.512  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-349 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      38.940  46.375   4.145  1.00  0.00           O  
HETATM    2  H   HOH     1      38.828  47.125   3.396  1.00  0.00           H  
HETATM    3  H   HOH     1      38.234  45.752   3.851  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-350 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      16.118  25.020   3.460  1.00  0.00           O  
HETATM    2  H   HOH     1      16.037  25.067   2.402  1.00  0.00           H  
HETATM    3  H   HOH     1      16.491  25.946   3.710  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-351 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      37.263  46.398   9.660  1.00  0.00           O  
HETATM    2  H   HOH     1      36.483  46.046  10.220  1.00  0.00           H  
HETATM    3  H   HOH     1      37.885  46.927  10.304  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-352 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      41.571  30.743  18.520  1.00  0.00           O  
HETATM    2  H   HOH     1      40.532  30.897  18.659  1.00  0.00           H  
HETATM    3  H   HOH     1      41.584  30.147  17.675  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-353 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       2.280   3.907  22.719  1.00  0.00           O  
HETATM    2  H   HOH     1       3.244   3.647  23.019  1.00  0.00           H  
HETATM    3  H   HOH     1       2.364   4.885  22.316  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-354 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      44.720   3.305  10.727  1.00  0.00           O  
HETATM    2  H   HOH     1      44.856   2.599  11.470  1.00  0.00           H  
HETATM    3  H   HOH     1      45.707   3.637  10.388  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-355 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      18.014  28.505  17.356  1.00  0.00           O  
HETATM    2  H   HOH     1      18.900  28.044  17.666  1.00  0.00           H  
HETATM    3  H   HOH     1      17.926  29.384  17.883  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-356 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      18.692  33.668  19.192  1.00  0.00           O  
HETATM    2  H   HOH     1      19.034  32.860  19.666  1.00  0.00           H  
HETATM    3  H   HOH     1      19.245  34.461  19.523  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-357 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      23.399   6.277  12.104  1.00  0.00           O  
HETATM    2  H   HOH     1      23.061   7.150  11.681  1.00  0.00           H  
HETATM    3  H   HOH     1      24.059   5.877  11.525  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-358 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       1.491  25.694  70.802  1.00  0.00           O  
HETATM    2  H   HOH     1       0.931  24.859  70.787  1.00  0.00           H  
HETATM    3  H   HOH     1       2.407  25.548  70.294  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-359 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       6.375   0.360   4.254  1.00  0.00           O  
HETATM    2  H   HOH     1       5.554  -0.232   4.455  1.00  0.00           H  
HETATM    3  H   HOH     1       6.086   0.965   3.524  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-360 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      39.379  31.506   1.264  1.00  0.00           O  
HETATM    2  H   HOH     1      39.028  32.431   1.361  1.00  0.00           H  
HETATM    3  H   HOH     1      39.138  31.002   2.130  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-361 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      44.048  31.162  17.891  1.00  0.00           O  
HETATM    2  H   HOH     1      43.149  31.275  18.298  1.00  0.00           H  
HETATM    3  H   HOH     1      44.706  30.824  18.631  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-362 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      27.001  31.321   8.425  1.00  0.00           O  
HETATM    2  H   HOH     1      27.185  31.689   7.490  1.00  0.00           H  
HETATM    3  H   HOH     1      27.781  30.764   8.774  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-363 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      19.420  32.169   6.885  1.00  0.00           O  
HETATM    2  H   HOH     1      18.643  31.638   7.268  1.00  0.00           H  
HETATM    3  H   HOH     1      20.116  31.502   6.596  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-364 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       4.310   5.476  19.340  1.00  0.00           O  
HETATM    2  H   HOH     1       4.714   4.597  19.686  1.00  0.00           H  
HETATM    3  H   HOH     1       4.725   6.287  19.783  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-365 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       1.027  37.437   4.550  1.00  0.00           O  
HETATM    2  H   HOH     1       1.376  37.966   3.789  1.00  0.00           H  
HETATM    3  H   HOH     1       0.921  38.072   5.327  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-366 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      18.862  19.943  22.255  1.00  0.00           O  
HETATM    2  H   HOH     1      19.756  20.198  21.781  1.00  0.00           H  
HETATM    3  H   HOH     1      18.916  19.015  22.699  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-367 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      34.600  35.671  11.086  1.00  0.00           O  
HETATM    2  H   HOH     1      35.540  35.261  11.112  1.00  0.00           H  
HETATM    3  H   HOH     1      33.874  34.985  11.284  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-368 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       1.570   3.392  16.619  1.00  0.00           O  
HETATM    2  H   HOH     1       1.035   2.574  16.418  1.00  0.00           H  
HETATM    3  H   HOH     1       1.625   3.520  17.609  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-369 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      45.569  38.013  20.625  1.00  0.00           O  
HETATM    2  H   HOH     1      45.139  38.782  21.139  1.00  0.00           H  
HETATM    3  H   HOH     1      45.809  37.239  21.181  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-370 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      27.559  17.073  71.115  1.00  0.00           O  
HETATM    2  H   HOH     1      27.836  18.010  71.509  1.00  0.00           H  
HETATM    3  H   HOH     1      27.127  17.003  70.171  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-371 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      46.076  30.454  19.836  1.00  0.00           O  
HETATM    2  H   HOH     1      46.866  31.021  19.462  1.00  0.00           H  
HETATM    3  H   HOH     1      46.191  30.222  20.806  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-372 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      11.043  23.127  10.222  1.00  0.00           O  
HETATM    2  H   HOH     1      11.077  23.612  11.094  1.00  0.00           H  
HETATM    3  H   HOH     1      10.671  23.802   9.539  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-373 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      45.342   1.729  12.823  1.00  0.00           O  
HETATM    2  H   HOH     1      46.249   1.326  13.079  1.00  0.00           H  
HETATM    3  H   HOH     1      45.044   2.321  13.567  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-374 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       7.471   3.694   0.768  1.00  0.00           O  
HETATM    2  H   HOH     1       8.078   3.996   1.539  1.00  0.00           H  
HETATM    3  H   HOH     1       7.341   4.492   0.170  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-375 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      27.942  19.998  15.233  1.00  0.00           O  
HETATM    2  H   HOH     1      28.759  20.547  15.411  1.00  0.00           H  
HETATM    3  H   HOH     1      27.472  20.278  14.348  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-376 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      21.584  47.163  19.402  1.00  0.00           O  
HETATM    2  H   HOH     1      21.004  47.994  19.364  1.00  0.00           H  
HETATM    3  H   HOH     1      22.427  47.498  19.772  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-377 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       7.730   0.599   9.245  1.00  0.00           O  
HETATM    2  H   HOH     1       6.847   0.189   9.548  1.00  0.00           H  
HETATM    3  H   HOH     1       7.760   1.347   9.918  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-378 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      34.049   2.947  10.922  1.00  0.00           O  
HETATM    2  H   HOH     1      33.300   3.024  11.668  1.00  0.00           H  
HETATM    3  H   HOH     1      34.607   3.843  10.862  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-379 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      25.405  22.766   2.456  1.00  0.00           O  
HETATM    2  H   HOH     1      24.856  23.575   2.558  1.00  0.00           H  
HETATM    3  H   HOH     1      26.197  22.796   3.101  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-380 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      22.593  11.904  70.020  1.00  0.00           O  
HETATM    2  H   HOH     1      21.999  11.930  69.177  1.00  0.00           H  
HETATM    3  H   HOH     1      21.987  11.453  70.695  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-381 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      29.196   8.970   3.918  1.00  0.00           O  
HETATM    2  H   HOH     1      28.550   9.664   4.203  1.00  0.00           H  
HETATM    3  H   HOH     1      28.988   8.774   2.945  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-382 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       9.975   4.169  23.228  1.00  0.00           O  
HETATM    2  H   HOH     1      10.653   4.743  23.754  1.00  0.00           H  
HETATM    3  H   HOH     1       9.054   4.667  23.173  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-383 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      13.785  36.924   4.329  1.00  0.00           O  
HETATM    2  H   HOH     1      14.410  37.694   4.467  1.00  0.00           H  
HETATM    3  H   HOH     1      13.664  36.333   5.170  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-384 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      34.560   1.499  16.522  1.00  0.00           O  
HETATM    2  H   HOH     1      33.837   0.880  16.939  1.00  0.00           H  
HETATM    3  H   HOH     1      35.067   2.010  17.298  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-385 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      19.456  28.777   1.853  1.00  0.00           O  
HETATM    2  H   HOH     1      19.236  27.775   1.578  1.00  0.00           H  
HETATM    3  H   HOH     1      18.609  29.217   2.177  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-386 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      44.058  19.690   0.257  1.00  0.00           O  
HETATM    2  H   HOH     1      43.439  18.843   0.272  1.00  0.00           H  
HETATM    3  H   HOH     1      43.378  20.393   0.565  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-387 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      30.496   1.046   8.885  1.00  0.00           O  
HETATM    2  H   HOH     1      31.526   0.891   8.824  1.00  0.00           H  
HETATM    3  H   HOH     1      30.023   0.272   8.478  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-388 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      41.010  18.173  15.216  1.00  0.00           O  
HETATM    2  H   HOH     1      40.950  19.178  15.148  1.00  0.00           H  
HETATM    3  H   HOH     1      41.912  17.792  14.885  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-389 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       1.126  38.037  20.146  1.00  0.00           O  
HETATM    2  H   HOH     1       0.509  38.794  19.979  1.00  0.00           H  
HETATM    3  H   HOH     1       1.964  38.539  20.477  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-390 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      19.797   2.394  18.857  1.00  0.00           O  
HETATM    2  H   HOH     1      18.991   2.943  18.558  1.00  0.00           H  
HETATM    3  H   HOH     1      20.643   2.880  18.602  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-391 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      11.218   0.476   6.602  1.00  0.00           O  
HETATM    2  H   HOH     1      11.706   0.054   5.836  1.00  0.00           H  
HETATM    3  H   HOH     1      10.218   0.655   6.482  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-392 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       7.496  17.206   5.500  1.00  0.00           O  
HETATM    2  H   HOH     1       7.320  17.672   6.417  1.00  0.00           H  
HETATM    3  H   HOH     1       8.275  17.699   5.018  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-393 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      12.963  34.411  11.049  1.00  0.00           O  
HETATM    2  H   HOH     1      12.822  35.254  11.571  1.00  0.00           H  
HETATM    3  H   HOH     1      12.532  34.427  10.106  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-394 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1       3.908  40.142  16.485  1.00  0.00           O  
HETATM    2  H   HOH     1       2.979  40.375  16.097  1.00  0.00           H  
HETATM    3  H   HOH     1       3.913  39.299  17.123  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-395 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      34.609  25.363   1.461  1.00  0.00           O  
HETATM    2  H   HOH     1      34.876  26.370   1.408  1.00  0.00           H  
HETATM    3  H   HOH     1      35.458  24.863   1.220  1.00  0.00           H  
CONECT    1    3    2                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
COMPND    H2O-396 
AUTHOR    GENERATED BY OPEN BABEL 2.0.2
HETATM    1  O   HOH     1      29.140  12.588  72.828  1.00  0.00           O  
HETATM    2  H   HOH     1      29.330  13.560  72.584  1.00  0.00           H  
HETATM    3  H   HOH     1      28.147  12.469  72.739  1.00  0.00           H  
CONECT    1    2    3                                                 
CONECT    2    1                                                      
CONECT    3    1                                                      
MASTER        0    0    0    0    0    0    0    0    3    0    3    0
END
