/usr/share/avogadro/fragments/aromatics/acenaphthenequinone.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 | <?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_acenaphthene-1_2-dione">
<formula concise=" C 12 H 6 O 2 "/>
<identifier convention="iupac:inchi" value="1/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H"/>
<name convention="IUPAC">Acenaphthene-1,2-dione</name>
<atomArray>
<atom id="a1" elementType="C" x3="1.933813" y3="1.453827" z3="-0.137493"/>
<atom id="a2" elementType="C" x3="2.644434" y3="0.231609" z3="0.019506"/>
<atom id="a3" elementType="C" x3="2.008488" y3="-0.978910" z3="0.150833"/>
<atom id="a4" elementType="C" x3="0.587419" y3="-1.045456" z3="0.133588"/>
<atom id="a5" elementType="C" x3="-0.090656" y3="0.161462" z3="-0.020872"/>
<atom id="a6" elementType="C" x3="0.567221" y3="1.415596" z3="-0.157408"/>
<atom id="a7" elementType="C" x3="-1.509372" y3="0.261613" z3="-0.057392"/>
<atom id="a8" elementType="C" x3="-2.258441" y3="-0.875711" z3="0.064040"/>
<atom id="a9" elementType="C" x3="-1.584430" y3="-2.118262" z3="0.222465"/>
<atom id="a10" elementType="C" x3="-0.214474" y3="-2.214115" z3="0.257476"/>
<atom id="a11" elementType="C" x3="-0.486354" y3="2.459157" z3="-0.299511"/>
<atom id="a12" elementType="C" x3="-1.850992" y3="1.700901" z3="-0.233364"/>
<atom id="a13" elementType="H" x3="2.481701" y3="2.396884" z3="-0.239092"/>
<atom id="a14" elementType="H" x3="3.739510" y3="0.271726" z3="0.034554"/>
<atom id="a15" elementType="H" x3="2.581292" y3="-1.905317" z3="0.270029"/>
<atom id="a16" elementType="H" x3="-3.353122" y3="-0.845235" z3="0.041536"/>
<atom id="a17" elementType="H" x3="-2.192706" y3="-3.024683" z3="0.319074"/>
<atom id="a18" elementType="H" x3="0.278253" y3="-3.185053" z3="0.380395"/>
<atom id="a19" elementType="O" x3="-0.332526" y3="3.646986" z3="-0.438005"/>
<atom id="a20" elementType="O" x3="-2.949059" y3="2.192979" z3="-0.310360"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="1"/>
<bond atomRefs2="a2 a3" order="2"/>
<bond atomRefs2="a4 a5" order="2"/>
<bond atomRefs2="a5 a6" order="1"/>
<bond atomRefs2="a6 a1" order="2"/>
<bond atomRefs2="a5 a7" order="1"/>
<bond atomRefs2="a7 a8" order="2"/>
<bond atomRefs2="a8 a9" order="1"/>
<bond atomRefs2="a9 a10" order="2"/>
<bond atomRefs2="a10 a4" order="1"/>
<bond atomRefs2="a6 a11" order="1"/>
<bond atomRefs2="a11 a12" order="1"/>
<bond atomRefs2="a12 a7" order="1"/>
<bond atomRefs2="a3 a4" order="1"/>
<bond atomRefs2="a1 a13" order="1"/>
<bond atomRefs2="a2 a14" order="1"/>
<bond atomRefs2="a3 a15" order="1"/>
<bond atomRefs2="a8 a16" order="1"/>
<bond atomRefs2="a9 a17" order="1"/>
<bond atomRefs2="a10 a18" order="1"/>
<bond atomRefs2="a11 a19" order="2"/>
<bond atomRefs2="a12 a20" order="2"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">182.1748</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">182.0367794</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="3.0" dictRef="cml:mp" units="units:celsius">259</scalar>
</property>
</propertyList>
</molecule>
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