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Viewing changes to data/molecules/butane.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/butane.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_butane">
 
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 <formula concise=" C 4 H 10 "/>
 
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 <identifier version="InChI/1">
 
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  <basic>1/C4H10/c1-3-4-2/h3-4H2,1-2H3</basic>
 
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 </identifier>
 
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 <name convention="IUPAC">Butane</name>
 
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 <atomArray>
 
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  <atom id="a1" elementType="H" x3="2.305665" y3="0.032528" z3="1.571782"/>
 
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  <atom id="a2" elementType="C" x3="1.836195" y3="-0.010684" z3="0.580832"/>
 
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  <atom id="a3" elementType="H" x3="2.224138" y3="0.834450" z3="-0.003364"/>
 
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  <atom id="a4" elementType="H" x3="2.184416" y3="-0.930635" z3="0.092569"/>
 
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  <atom id="a5" elementType="C" x3="0.328443" y3="0.028758" z3="0.685087"/>
 
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  <atom id="a6" elementType="H" x3="-0.030460" y3="-0.813387" z3="1.309697"/>
 
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  <atom id="a7" elementType="H" x3="0.008972" y3="0.947950" z3="1.215352"/>
 
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  <atom id="a8" elementType="C" x3="-0.328429" y3="-0.030103" z3="-0.684989"/>
 
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  <atom id="a9" elementType="H" x3="0.031880" y3="0.810697" z3="-1.310614"/>
 
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  <atom id="a10" elementType="H" x3="-0.010606" y3="-0.950402" z3="-1.214299"/>
 
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  <atom id="a11" elementType="C" x3="-1.836109" y3="0.011872" z3="-0.580820"/>
 
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  <atom id="a12" elementType="H" x3="-2.225448" y3="-0.832789" z3="0.003097"/>
 
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  <atom id="a13" elementType="H" x3="-2.183085" y3="0.932306" z3="-0.092509"/>
 
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  <atom id="a14" elementType="H" x3="-2.305567" y3="-0.030561" z3="-1.571826"/>
 
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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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  <bond atomRefs2="a11 a12" order="1"/>
 
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  <bond atomRefs2="a11 a13" order="1"/>
 
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  <bond atomRefs2="a11 a14" 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">58.1222</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">58.0782503</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">-138</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">-1</scalar>
 
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   </property>
 
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  </propertyList>
 
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 </list>
 
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</molecule>