<?xml version="1.0"?>
<molecule xmlns="http://www.xml-cml.org/schema/cml2/core" id="CS_butane">
 <formula concise=" C 4 H 10 "/>
 <identifier version="InChI/1">
  <basic>1/C4H10/c1-3-4-2/h3-4H2,1-2H3</basic>
 </identifier>
 <name convention="IUPAC">Butane</name>
 <atomArray>
  <atom id="a1" elementType="H" x3="2.305665" y3="0.032528" z3="1.571782"/>
  <atom id="a2" elementType="C" x3="1.836195" y3="-0.010684" z3="0.580832"/>
  <atom id="a3" elementType="H" x3="2.224138" y3="0.834450" z3="-0.003364"/>
  <atom id="a4" elementType="H" x3="2.184416" y3="-0.930635" z3="0.092569"/>
  <atom id="a5" elementType="C" x3="0.328443" y3="0.028758" z3="0.685087"/>
  <atom id="a6" elementType="H" x3="-0.030460" y3="-0.813387" z3="1.309697"/>
  <atom id="a7" elementType="H" x3="0.008972" y3="0.947950" z3="1.215352"/>
  <atom id="a8" elementType="C" x3="-0.328429" y3="-0.030103" z3="-0.684989"/>
  <atom id="a9" elementType="H" x3="0.031880" y3="0.810697" z3="-1.310614"/>
  <atom id="a10" elementType="H" x3="-0.010606" y3="-0.950402" z3="-1.214299"/>
  <atom id="a11" elementType="C" x3="-1.836109" y3="0.011872" z3="-0.580820"/>
  <atom id="a12" elementType="H" x3="-2.225448" y3="-0.832789" z3="0.003097"/>
  <atom id="a13" elementType="H" x3="-2.183085" y3="0.932306" z3="-0.092509"/>
  <atom id="a14" elementType="H" x3="-2.305567" y3="-0.030561" z3="-1.571826"/>
 </atomArray>
 <bondArray>
  <bond atomRefs2="a1 a2" order="1"/>
  <bond atomRefs2="a2 a3" order="1"/>
  <bond atomRefs2="a2 a4" order="1"/>
  <bond atomRefs2="a2 a5" order="1"/>
  <bond atomRefs2="a5 a6" order="1"/>
  <bond atomRefs2="a5 a7" order="1"/>
  <bond atomRefs2="a5 a8" order="1"/>
  <bond atomRefs2="a8 a9" order="1"/>
  <bond atomRefs2="a8 a10" order="1"/>
  <bond atomRefs2="a8 a11" order="1"/>
  <bond atomRefs2="a11 a12" order="1"/>
  <bond atomRefs2="a11 a13" order="1"/>
  <bond atomRefs2="a11 a14" order="1"/>
 </bondArray>
 <list>
  <propertyList>
   <property dictRef="cml:molwt" title="molecular weight">
    <scalar dataType="xsd:decimal" dictRef="cml:molwt" units="unit:g">58.1222</scalar>
   </property>
   <property dictRef="chemwt:exact_molwt" title="exact molecular weight">
    <scalar dataType="xsd:decimal" dictRef="chemwt:exact_molwt" units="unit:g">58.0782503</scalar>
   </property>
   <property dictRef="cml:mpt" title="melting point">
    <scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:mpt" units="unit:celsius">-138</scalar>
   </property>
   <property dictRef="cml:bpt" title="boiling point">
    <scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:bpt" units="unit:celsius">-1</scalar>
   </property>
  </propertyList>
 </list>
</molecule>
