<?xml version="1.0"?>
<molecule xmlns="http://www.xml-cml.org/schema/cml2/core" id="CS_ethanol">
 <formula concise=" C 2 H 6 O 1 "/>
 <identifier version="InChI/1">
  <basic>1/C2H6O/c1-2-3/h3H,2H2,1H3</basic>
 </identifier>
 <name convention="IUPAC">Ethanol</name>
 <atomArray>
  <atom id="a1" elementType="H" x3="1.626544" y3="-0.037693" z3="0.845612"/>
  <atom id="a2" elementType="C" x3="1.011200" y3="-0.045292" z3="-0.062605"/>
  <atom id="a3" elementType="H" x3="1.325261" y3="0.803088" z3="-0.684698"/>
  <atom id="a4" elementType="H" x3="1.250124" y3="-0.961175" z3="-0.618887"/>
  <atom id="a5" elementType="C" x3="-0.462076" y3="0.030628" z3="0.294699"/>
  <atom id="a6" elementType="H" x3="-0.758002" y3="-0.826323" z3="0.931560"/>
  <atom id="a7" elementType="H" x3="-0.682225" y3="0.953690" z3="0.866556"/>
  <atom id="a8" elementType="O" x3="-1.198129" y3="0.018094" z3="-0.907245"/>
  <atom id="a9" elementType="H" x3="-2.112696" y3="0.064982" z3="-0.664993"/>
 </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"/>
 </bondArray>
 <list>
  <propertyList>
   <property dictRef="cml:molwt" title="molecular weight">
    <scalar dataType="xsd:decimal" dictRef="cml:molwt" units="unit:g">46.0684</scalar>
   </property>
   <property dictRef="chemwt:exact_molwt" title="exact molecular weight">
    <scalar dataType="xsd:decimal" dictRef="chemwt:exact_molwt" units="unit:g">46.0418648</scalar>
   </property>
   <property dictRef="cml:mpt" title="melting point">
    <scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:mpt" units="unit:celsius">-114</scalar>
   </property>
   <property dictRef="cml:bpt" title="boiling point">
    <scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:bpt" units="unit:celsius">78</scalar>
   </property>
  </propertyList>
 </list>
</molecule>
