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Viewing changes to data/molecules/propane.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/propane.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_propane">
 
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 <formula concise=" C 3 H 8 "/>
 
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 <identifier version="InChI/1">
 
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  <basic>1/C3H8/c1-3-2/h3H2,1-2H3</basic>
 
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 </identifier>
 
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 <name convention="IUPAC">Propane</name>
 
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 <atomArray>
 
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  <atom id="a1" elementType="H" x3="1.899888" y3="-0.122054" z3="1.085334"/>
 
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  <atom id="a2" elementType="C" x3="1.255016" y3="-0.064188" z3="0.199363"/>
 
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  <atom id="a3" elementType="H" x3="1.556942" y3="0.825326" z3="-0.369401"/>
 
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  <atom id="a4" elementType="H" x3="1.475813" y3="-0.939742" z3="-0.425536"/>
 
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  <atom id="a5" elementType="C" x3="-0.206595" y3="-0.009366" z3="0.583463"/>
 
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  <atom id="a6" elementType="H" x3="-0.470814" y3="-0.900172" z3="1.186581"/>
 
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  <atom id="a7" elementType="H" x3="-0.389866" y3="0.860845" z3="1.243977"/>
 
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  <atom id="a8" elementType="C" x3="-1.101463" y3="0.071268" z3="-0.632844"/>
 
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  <atom id="a9" elementType="H" x3="-0.888184" y3="0.965926" z3="-1.232829"/>
 
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  <atom id="a10" elementType="H" x3="-0.970055" y3="-0.799104" z3="-1.289367"/>
 
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  <atom id="a11" elementType="H" x3="-2.160680" y3="0.111260" z3="-0.348741"/>
 
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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 a5" order="1"/>
 
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  <bond atomRefs2="a5 a6" order="1"/>
 
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  <bond atomRefs2="a5 a7" order="1"/>
 
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  <bond atomRefs2="a5 a8" order="1"/>
 
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  <bond atomRefs2="a8 a9" order="1"/>
 
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  <bond atomRefs2="a8 a10" order="1"/>
 
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  <bond atomRefs2="a8 a11" 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">44.0956</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">44.0626003</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">-188</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">-42</scalar>
 
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   </property>
 
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  </propertyList>
 
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 </list>
 
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</molecule>