/usr/share/avogadro/fragments/cyclic alkanes/cubane.cml is in avogadro-data 1.0.3-5.
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 | <?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_cubane">
<formula concise=" C 8 H 8 "/>
<identifier convention="iupac:inchi" value="1/C8H8/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-8H/t1-,2+,3-,4+,5+,6-,7+,8-"/>
<name convention="IUPAC">Cubane</name>
<atomArray>
<atom id="a1" elementType="C" x3="1.245470" y3="0.536689" z3="-0.072899"/>
<atom id="a2" elementType="C" x3="0.923920" y3="-0.995138" z3="0.023699"/>
<atom id="a3" elementType="C" x3="-0.122626" y3="-0.704125" z3="1.154822"/>
<atom id="a4" elementType="C" x3="0.198928" y3="0.827719" z3="1.058214"/>
<atom id="a5" elementType="C" x3="0.122650" y3="0.704171" z3="-1.154793"/>
<atom id="a6" elementType="C" x3="-0.923873" y3="0.995188" z3="-0.023692"/>
<atom id="a7" elementType="C" x3="-1.245417" y3="-0.536665" z3="0.072932"/>
<atom id="a8" elementType="C" x3="-0.198930" y3="-0.827672" z3="-1.058189"/>
<atom id="a9" elementType="H" x3="2.243070" y3="0.966594" z3="-0.131338"/>
<atom id="a10" elementType="H" x3="1.663792" y3="-1.792407" z3="0.042652"/>
<atom id="a11" elementType="H" x3="-0.220841" y3="-1.268270" z3="2.079743"/>
<atom id="a12" elementType="H" x3="0.358349" y3="1.490715" z3="1.905857"/>
<atom id="a13" elementType="H" x3="0.220835" y3="1.268081" z3="-2.079884"/>
<atom id="a14" elementType="H" x3="-1.663996" y3="1.792218" z3="-0.042655"/>
<atom id="a15" elementType="H" x3="-2.243024" y3="-0.966483" z3="0.131332"/>
<atom id="a16" elementType="H" x3="-0.358307" y3="-1.490613" z3="-1.905800"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="1"/>
<bond atomRefs2="a2 a3" order="1"/>
<bond atomRefs2="a3 a4" order="1"/>
<bond atomRefs2="a1 a4" order="1"/>
<bond atomRefs2="a1 a5" order="1"/>
<bond atomRefs2="a5 a6" order="1"/>
<bond atomRefs2="a6 a4" order="1"/>
<bond atomRefs2="a6 a7" order="1"/>
<bond atomRefs2="a7 a8" order="1"/>
<bond atomRefs2="a5 a8" order="1"/>
<bond atomRefs2="a2 a8" order="1"/>
<bond atomRefs2="a3 a7" order="1"/>
<bond atomRefs2="a1 a9" order="1"/>
<bond atomRefs2="a2 a10" order="1"/>
<bond atomRefs2="a3 a11" order="1"/>
<bond atomRefs2="a4 a12" order="1"/>
<bond atomRefs2="a5 a13" order="1"/>
<bond atomRefs2="a6 a14" order="1"/>
<bond atomRefs2="a7 a15" order="1"/>
<bond atomRefs2="a8 a16" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">104.1491</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">104.0626003</scalar>
</property>
</propertyList>
</molecule>
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