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

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

This file is owned by root:root, with mode 0o644.

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_pentadecane">
  <formula concise=" C 15 H 32 "/>
  <identifier convention="iupac:inchi" value="1/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3"/>
  <name convention="IUPAC">Pentadecane</name>
  <atomArray>
    <atom id="a1" elementType="C" x3="8.788224" y3="0.194582" z3="0.025518"/>
    <atom id="a2" elementType="C" x3="7.485804" y3="0.962158" z3="0.000800"/>
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    <atom id="a5" elementType="C" x3="3.782616" y3="-0.137079" z3="0.016786"/>
    <atom id="a6" elementType="C" x3="2.474171" y3="0.636322" z3="-0.008085"/>
    <atom id="a7" elementType="C" x3="1.277540" y3="-0.300905" z3="0.012448"/>
    <atom id="a8" elementType="C" x3="-0.030829" y3="0.472660" z3="-0.012446"/>
    <atom id="a9" elementType="C" x3="-1.227664" y3="-0.464276" z3="0.008063"/>
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    <atom id="a11" elementType="C" x3="-3.732732" y3="-0.627323" z3="0.003626"/>
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    <atom id="a13" elementType="C" x3="-6.237619" y3="-0.790847" z3="-0.000847"/>
    <atom id="a14" elementType="H" x3="8.874350" y3="-0.428455" z3="0.925748"/>
    <atom id="a15" elementType="H" x3="9.650947" y3="0.872718" z3="0.012111"/>
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    <atom id="a24" elementType="H" x3="3.829397" y3="-0.829538" z3="-0.847889"/>
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    <atom id="a34" elementType="H" x3="-2.582500" y3="1.002339" z3="0.847591"/>
    <atom id="a35" elementType="H" x3="-3.692245" y3="-1.273721" z3="0.903567"/>
    <atom id="a36" elementType="H" x3="-3.686106" y3="-1.319799" z3="-0.861046"/>
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    <atom id="a39" elementType="C" x3="-7.547489" y3="-0.019415" z3="-0.025473"/>
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    <atom id="a47" elementType="H" x3="-8.741611" y3="-1.623307" z3="-0.872887"/>
  </atomArray>
  <bondArray>
    <bond atomRefs2="a1 a2" order="1"/>
    <bond atomRefs2="a2 a3" order="1"/>
    <bond atomRefs2="a3 a4" order="1"/>
    <bond atomRefs2="a4 a5" order="1"/>
    <bond atomRefs2="a5 a6" order="1"/>
    <bond atomRefs2="a6 a7" order="1"/>
    <bond atomRefs2="a7 a8" order="1"/>
    <bond atomRefs2="a8 a9" order="1"/>
    <bond atomRefs2="a9 a10" order="1"/>
    <bond atomRefs2="a10 a11" order="1"/>
    <bond atomRefs2="a11 a12" order="1"/>
    <bond atomRefs2="a12 a13" order="1"/>
    <bond atomRefs2="a1 a14" order="1"/>
    <bond atomRefs2="a1 a15" order="1"/>
    <bond atomRefs2="a1 a16" order="1"/>
    <bond atomRefs2="a2 a17" order="1"/>
    <bond atomRefs2="a2 a18" order="1"/>
    <bond atomRefs2="a3 a19" order="1"/>
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    <bond atomRefs2="a4 a21" order="1"/>
    <bond atomRefs2="a4 a22" order="1"/>
    <bond atomRefs2="a5 a23" order="1"/>
    <bond atomRefs2="a5 a24" order="1"/>
    <bond atomRefs2="a6 a25" order="1"/>
    <bond atomRefs2="a6 a26" order="1"/>
    <bond atomRefs2="a7 a27" order="1"/>
    <bond atomRefs2="a7 a28" order="1"/>
    <bond atomRefs2="a8 a29" order="1"/>
    <bond atomRefs2="a8 a30" order="1"/>
    <bond atomRefs2="a9 a31" order="1"/>
    <bond atomRefs2="a9 a32" order="1"/>
    <bond atomRefs2="a10 a33" order="1"/>
    <bond atomRefs2="a10 a34" order="1"/>
    <bond atomRefs2="a11 a35" order="1"/>
    <bond atomRefs2="a11 a36" order="1"/>
    <bond atomRefs2="a12 a37" order="1"/>
    <bond atomRefs2="a12 a38" order="1"/>
    <bond atomRefs2="a13 a39" order="1"/>
    <bond atomRefs2="a13 a40" order="1"/>
    <bond atomRefs2="a13 a41" order="1"/>
    <bond atomRefs2="a39 a42" order="1"/>
    <bond atomRefs2="a39 a43" order="1"/>
    <bond atomRefs2="a39 a44" order="1"/>
    <bond atomRefs2="a43 a45" order="1"/>
    <bond atomRefs2="a43 a46" order="1"/>
    <bond atomRefs2="a43 a47" order="1"/>
  </bondArray>
  <propertyList>
    <property dictRef="cml:molwt" title="Molecular weight">
      <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">212.4146</scalar>
    </property>
    <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
      <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">212.2504010</scalar>
    </property>
    <property dictRef="cml:mp" title="Melting point">
      <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">10</scalar>
    </property>
    <property dictRef="cml:bp" title="Boiling point">
      <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">270</scalar>
    </property>
  </propertyList>
</molecule>

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