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Viewing changes to data/molecules/ethane-1_2-diol.cml

  • Committer: Bazaar Package Importer
  • Author(s): Philip Muškovac
  • Date: 2011-07-03 12:28:58 UTC
  • Revision ID: james.westby@ubuntu.com-20110703122858-q1yyxncs89e4w0hs
Tags: upstream-4.6.90+repack
Import upstream version 4.6.90+repack

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