/usr/share/avogadro/fragments/alkanes/octane.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 75 76 77 78 79 80 | <?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_octane">
<formula concise=" C 8 H 18 "/>
<identifier convention="iupac:inchi" value="1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3"/>
<name convention="IUPAC">Octane</name>
<atomArray>
<atom id="a1" elementType="H" x3="4.802202" y3="0.023529" z3="2.237048"/>
<atom id="a2" elementType="C" x3="4.208763" y3="-0.020079" z3="1.314989"/>
<atom id="a3" elementType="H" x3="4.525518" y3="0.818600" z3="0.680707"/>
<atom id="a4" elementType="H" x3="4.483319" y3="-0.945554" z3="0.791435"/>
<atom id="a5" elementType="C" x3="2.727251" y3="0.033870" z3="1.612186"/>
<atom id="a6" elementType="H" x3="2.445154" y3="-0.802220" z3="2.282720"/>
<atom id="a7" elementType="H" x3="2.487292" y3="0.958507" z3="2.174090"/>
<atom id="a8" elementType="C" x3="1.901123" y3="-0.025164" z3="0.337293"/>
<atom id="a9" elementType="H" x3="2.183406" y3="0.810609" z3="-0.334312"/>
<atom id="a10" elementType="H" x3="2.140504" y3="-0.950423" z3="-0.224681"/>
<atom id="a11" elementType="C" x3="0.412135" y3="0.029710" z3="0.637895"/>
<atom id="a12" elementType="H" x3="0.130534" y3="-0.806399" z3="1.309431"/>
<atom id="a13" elementType="H" x3="0.173209" y3="0.954978" z3="1.200177"/>
<atom id="a14" elementType="C" x3="-0.412058" y3="-0.029609" z3="-0.637973"/>
<atom id="a15" elementType="H" x3="-0.130550" y3="0.806300" z3="-1.309814"/>
<atom id="a16" elementType="H" x3="-0.173210" y3="-0.954958" z3="-1.200124"/>
<atom id="a17" elementType="C" x3="-1.901044" y3="0.025027" z3="-0.337286"/>
<atom id="a18" elementType="H" x3="-2.183156" y3="-0.811216" z3="0.333793"/>
<atom id="a19" elementType="H" x3="-2.140658" y3="0.949980" z3="0.225129"/>
<atom id="a20" elementType="C" x3="-2.727261" y3="-0.033858" z3="-1.612125"/>
<atom id="a21" elementType="H" x3="-2.444916" y3="0.801804" z3="-2.283100"/>
<atom id="a22" elementType="H" x3="-2.487778" y3="-0.958768" z3="-2.173746"/>
<atom id="a23" elementType="C" x3="-4.208742" y3="0.020527" z3="-1.314844"/>
<atom id="a24" elementType="H" x3="-4.525903" y3="-0.819026" z3="-0.681950"/>
<atom id="a25" elementType="H" x3="-4.482991" y3="0.945356" z3="-0.789954"/>
<atom id="a26" elementType="H" x3="-4.802167" y3="-0.021523" z3="-2.236990"/>
</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"/>
<bond atomRefs2="a23 a24" order="1"/>
<bond atomRefs2="a23 a25" order="1"/>
<bond atomRefs2="a23 a26" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">114.2285</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">114.1408506</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-57</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">126</scalar>
</property>
</propertyList>
</molecule>
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