/usr/share/avogadro/fragments/alkanes/heptane.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.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 | <?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_heptane">
<formula concise=" C 7 H 16 "/>
<identifier convention="iupac:inchi" value="1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3"/>
<name convention="IUPAC">Heptane</name>
<atomArray>
<atom id="a1" elementType="H" x3="4.243709" y3="0.016084" z3="1.962253"/>
<atom id="a2" elementType="C" x3="3.625409" y3="0.003571" z3="1.055729"/>
<atom id="a3" elementType="H" x3="3.907701" y3="0.877567" z3="0.453692"/>
<atom id="a4" elementType="H" x3="3.903035" y3="-0.890314" z3="0.481390"/>
<atom id="a5" elementType="C" x3="2.152131" y3="0.012620" z3="1.395537"/>
<atom id="a6" elementType="H" x3="1.905277" y3="-0.860430" z3="2.031994"/>
<atom id="a7" elementType="H" x3="1.910385" y3="0.903974" z3="2.008154"/>
<atom id="a8" elementType="C" x3="1.291517" y3="-0.001931" z3="0.142357"/>
<atom id="a9" elementType="H" x3="1.538243" y3="0.871077" z3="-0.495012"/>
<atom id="a10" elementType="H" x3="1.532897" y3="-0.893685" z3="-0.470609"/>
<atom id="a11" elementType="C" x3="-0.189143" y3="0.007184" z3="0.485895"/>
<atom id="a12" elementType="H" x3="-0.435175" y3="-0.866261" z3="1.123006"/>
<atom id="a13" elementType="H" x3="-0.430008" y3="0.898860" z3="1.099308"/>
<atom id="a14" elementType="C" x3="-1.047818" y3="-0.007288" z3="-0.768198"/>
<atom id="a15" elementType="H" x3="-0.802189" y3="0.865650" z3="-1.406084"/>
<atom id="a16" elementType="H" x3="-0.807847" y3="-0.899113" z3="-1.381613"/>
<atom id="a17" elementType="C" x3="-2.529302" y3="0.002057" z3="-0.426711"/>
<atom id="a18" elementType="H" x3="-2.774373" y3="-0.870806" z3="0.210691"/>
<atom id="a19" elementType="H" x3="-2.768990" y3="0.893584" z3="0.186463"/>
<atom id="a20" elementType="C" x3="-3.384923" y3="-0.012628" z3="-1.673170"/>
<atom id="a21" elementType="H" x3="-3.189561" y3="0.861135" z3="-2.309076"/>
<atom id="a22" elementType="H" x3="-3.197450" y3="-0.906757" z3="-2.282561"/>
<atom id="a23" elementType="H" x3="-4.453520" y3="-0.004151" z3="-1.423433"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="1"/>
<bond atomRefs2="a2 a3" order="1"/>
<bond atomRefs2="a2 a4" order="1"/>
<bond atomRefs2="a2 a5" order="1"/>
<bond atomRefs2="a5 a6" order="1"/>
<bond atomRefs2="a5 a7" order="1"/>
<bond atomRefs2="a5 a8" order="1"/>
<bond atomRefs2="a8 a9" order="1"/>
<bond atomRefs2="a8 a10" order="1"/>
<bond atomRefs2="a8 a11" order="1"/>
<bond atomRefs2="a11 a12" order="1"/>
<bond atomRefs2="a11 a13" order="1"/>
<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"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">100.2019</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">100.1252005</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-91</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">98</scalar>
</property>
</propertyList>
</molecule>
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