/usr/share/avogadro/fragments/ketones/cyclohexanone.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 | <?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_cyclohexanone">
<formula concise=" C 6 H 10 O 1 "/>
<identifier convention="iupac:inchi" value="1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2"/>
<name convention="IUPAC">Cyclohexanone</name>
<atomArray>
<atom id="a1" elementType="C" x3="1.249741" y3="0.610235" z3="0.331880"/>
<atom id="a2" elementType="C" x3="1.272738" y3="-0.832714" z3="-0.145637"/>
<atom id="a3" elementType="C" x3="-0.038741" y3="-1.525283" z3="0.161317"/>
<atom id="a4" elementType="C" x3="-1.285366" y3="-0.780841" z3="-0.269448"/>
<atom id="a5" elementType="C" x3="-1.250174" y3="0.660734" z3="0.211519"/>
<atom id="a6" elementType="C" x3="0.037295" y3="1.352462" z3="-0.206609"/>
<atom id="a7" elementType="O" x3="-0.086929" y3="-2.613532" z3="0.700857"/>
<atom id="a8" elementType="H" x3="2.179847" y3="1.121660" z3="0.017392"/>
<atom id="a9" elementType="H" x3="1.249706" y3="0.640098" z3="1.439728"/>
<atom id="a10" elementType="H" x3="2.128018" y3="-1.371447" z3="0.307315"/>
<atom id="a11" elementType="H" x3="1.432468" y3="-0.875281" z3="-1.241597"/>
<atom id="a12" elementType="H" x3="-2.201607" y3="-1.283640" z3="0.097349"/>
<atom id="a13" elementType="H" x3="-1.339968" y3="-0.818564" z3="-1.375815"/>
<atom id="a14" elementType="H" x3="-1.355177" y3="0.692317" z3="1.314326"/>
<atom id="a15" elementType="H" x3="-2.124512" y3="1.208678" z3="-0.189470"/>
<atom id="a16" elementType="H" x3="0.091805" y3="1.417735" z3="-1.311599"/>
<atom id="a17" elementType="H" x3="0.040857" y3="2.397383" z3="0.158491"/>
</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="a1 a6" order="1"/>
<bond atomRefs2="a6 a5" order="1"/>
<bond atomRefs2="a3 a7" order="2"/>
<bond atomRefs2="a1 a8" order="1"/>
<bond atomRefs2="a1 a9" order="1"/>
<bond atomRefs2="a2 a10" order="1"/>
<bond atomRefs2="a2 a11" order="1"/>
<bond atomRefs2="a4 a12" order="1"/>
<bond atomRefs2="a4 a13" order="1"/>
<bond atomRefs2="a5 a14" order="1"/>
<bond atomRefs2="a5 a15" order="1"/>
<bond atomRefs2="a6 a16" order="1"/>
<bond atomRefs2="a6 a17" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">98.1430</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">98.0731649</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-47</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">155</scalar>
</property>
</propertyList>
</molecule>
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