avogadro-data 1.2.0-3 / usr / share / avogadro / fragments / alkanes / eicosane.cml

This file is indexed.

/usr/share/avogadro/fragments/alkanes/eicosane.cml is in avogadro-data 1.2.0-3.

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The actual contents of the file can be viewed below. 

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<?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_eicosane">
  <formula concise=" C 20 H 42 "/>
  <identifier convention="iupac:inchi" value="1/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3"/>
  <name convention="IUPAC">Eicosane</name>
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  </atomArray>
  <bondArray>
    <bond atomRefs2="a1 a2" order="1"/>
    <bond atomRefs2="a2 a3" order="1"/>
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    <bond atomRefs2="a11 a14" order="1"/>
    <bond atomRefs2="a14 a15" order="1"/>
    <bond atomRefs2="a14 a16" order="1"/>
    <bond atomRefs2="a14 a17" order="1"/>
    <bond atomRefs2="a17 a18" order="1"/>
    <bond atomRefs2="a17 a19" order="1"/>
    <bond atomRefs2="a17 a20" order="1"/>
    <bond atomRefs2="a20 a21" order="1"/>
    <bond atomRefs2="a20 a22" order="1"/>
    <bond atomRefs2="a20 a23" order="1"/>
    <bond atomRefs2="a23 a24" order="1"/>
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  </bondArray>
  <propertyList>
    <property dictRef="cml:molwt" title="Molecular weight">
      <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">282.5475</scalar>
    </property>
    <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
      <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">282.3286513</scalar>
    </property>
    <property dictRef="cml:mp" title="Melting point">
      <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">36</scalar>
    </property>
    <property dictRef="cml:bp" title="Boiling point">
      <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">343</scalar>
    </property>
  </propertyList>
</molecule>

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