/usr/share/avogadro/fragments/ketones/p-benzoquinone.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 | <?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_cyclohexa-2_5-diene-1_4-dione">
<formula concise=" C 6 H 4 O 2 "/>
<identifier convention="iupac:inchi" value="1/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H"/>
<name convention="IUPAC">Cyclohexa-2,5-diene-1,4-dione</name>
<atomArray>
<atom id="a1" elementType="C" x3="0.896069" y3="1.131230" z3="-0.102068"/>
<atom id="a2" elementType="C" x3="1.407349" y3="-0.254761" z3="0.067292"/>
<atom id="a3" elementType="C" x3="0.580235" y3="-1.298949" z3="0.161476"/>
<atom id="a4" elementType="C" x3="-0.896027" y3="-1.131164" z3="0.102101"/>
<atom id="a5" elementType="C" x3="-1.407372" y3="0.254782" z3="-0.067161"/>
<atom id="a6" elementType="C" x3="-0.580197" y3="1.298996" z3="-0.161436"/>
<atom id="a7" elementType="O" x3="-1.649738" y3="-2.082783" z3="0.187842"/>
<atom id="a8" elementType="O" x3="1.649903" y3="2.082791" z3="-0.188083"/>
<atom id="a9" elementType="H" x3="2.496446" y3="-0.382832" z3="0.111595"/>
<atom id="a10" elementType="H" x3="0.961475" y3="-2.320523" z3="0.286300"/>
<atom id="a11" elementType="H" x3="-0.961659" y3="2.320434" z3="-0.286431"/>
<atom id="a12" elementType="H" x3="-2.496484" y3="0.382778" z3="-0.111429"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="1"/>
<bond atomRefs2="a2 a3" order="2"/>
<bond atomRefs2="a3 a4" order="1"/>
<bond atomRefs2="a4 a5" order="1"/>
<bond atomRefs2="a5 a6" order="2"/>
<bond atomRefs2="a6 a1" order="1"/>
<bond atomRefs2="a4 a7" order="2"/>
<bond atomRefs2="a1 a8" order="2"/>
<bond atomRefs2="a2 a9" order="1"/>
<bond atomRefs2="a3 a10" order="1"/>
<bond atomRefs2="a6 a11" order="1"/>
<bond atomRefs2="a5 a12" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">108.0948</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">108.0211294</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">113</scalar>
</property>
</propertyList>
</molecule>
|