<?xml version="1.0"?>
<molecule xmlns="http://www.xml-cml.org/schema/cml2/core" id="CS_ethane-1_2-diol">
 <formula concise=" C 2 H 6 O 2 "/>
 <identifier version="InChI/1">
  <basic>1/C2H6O2/c3-1-2-4/h3-4H,1-2H2</basic>
 </identifier>
 <name convention="IUPAC">Ethane-1,2-diol</name>
 <atomArray>
  <atom id="a1" elementType="H" x3="1.408675" y3="-0.160093" z3="0.827057"/>
  <atom id="a2" elementType="C" x3="0.773787" y3="-0.077623" z3="-0.072111"/>
  <atom id="a3" elementType="H" x3="1.066642" y3="0.849125" z3="-0.605433"/>
  <atom id="a4" elementType="O" x3="1.131128" y3="-1.207165" z3="-0.817493"/>
  <atom id="a5" elementType="H" x3="0.617832" y3="-1.196739" z3="-1.616080"/>
  <atom id="a6" elementType="C" x3="-0.725352" y3="-0.057057" z3="0.283874"/>
  <atom id="a7" elementType="H" x3="-1.016016" y3="-0.932806" z3="0.889698"/>
  <atom id="a8" elementType="H" x3="-1.349636" y3="-0.061309" z3="-0.632238"/>
  <atom id="a9" elementType="O" x3="-1.065536" y3="1.024163" z3="1.105157"/>
  <atom id="a10" elementType="H" x3="-0.841525" y3="1.819505" z3="0.637568"/>
 </atomArray>
 <bondArray>
  <bond atomRefs2="a1 a2" order="1"/>
  <bond atomRefs2="a2 a3" order="1"/>
  <bond atomRefs2="a2 a4" order="1"/>
  <bond atomRefs2="a2 a6" order="1"/>
  <bond atomRefs2="a4 a5" order="1"/>
  <bond atomRefs2="a6 a7" order="1"/>
  <bond atomRefs2="a6 a8" order="1"/>
  <bond atomRefs2="a6 a9" order="1"/>
  <bond atomRefs2="a9 a10" order="1"/>
 </bondArray>
 <list>
  <propertyList>
   <property dictRef="cml:molwt" title="molecular weight">
    <scalar dataType="xsd:decimal" dictRef="cml:molwt" units="unit:g">62.0678</scalar>
   </property>
   <property dictRef="chemwt:exact_molwt" title="exact molecular weight">
    <scalar dataType="xsd:decimal" dictRef="chemwt:exact_molwt" units="unit:g">62.0367794</scalar>
   </property>
   <property dictRef="cml:mpt" title="melting point">
    <scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:mpt" units="unit:celsius">-13</scalar>
   </property>
   <property dictRef="cml:bpt" title="boiling point">
    <scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:bpt" units="unit:celsius">197</scalar>
   </property>
  </propertyList>
 </list>
</molecule>
