<?xml version="1.0" encoding="UTF-8"?>
<molecule xmlns="http://www.xml-cml.org/schema"
          xmlns:cml="http://www.xml-cml.org/dict/cml"
          xmlns:units="http://www.xml-cml.org/units/units"
          xmlns:xsd="http://www.w3c.org/2001/XMLSchema"
          xmlns:iupac="http://www.iupac.org"
          id="CS_ethanol">
  <formula concise=" C 2 H 6 O 1 "/>
  <identifier convention="iupac:inchi" value="1/C2H6O/c1-2-3/h3H,2H2,1H3"/>
  <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>
  <propertyList>
    <property dictRef="cml:molwt" title="Molecular weight">
      <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">46.0684</scalar>
    </property>
    <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
      <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">46.0418648</scalar>
    </property>
    <property dictRef="cml:mp" title="Melting point">
      <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-114</scalar>
    </property>
    <property dictRef="cml:bp" title="Boiling point">
      <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">78</scalar>
    </property>
  </propertyList>
</molecule>
