/usr/share/avogadro/fragments/alkenes/propene.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 | <?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_propene">
<formula concise=" C 3 H 6 "/>
<identifier convention="iupac:inchi" value="1/C3H6/c1-3-2/h3H,1H2,2H3"/>
<name convention="IUPAC">Propene</name>
<atomArray>
<atom id="a1" elementType="H" x3="1.860524" y3="-0.134236" z3="1.435669"/>
<atom id="a2" elementType="C" x3="1.261630" y3="-0.025587" z3="0.536869"/>
<atom id="a3" elementType="H" x3="1.842569" y3="0.135005" z3="-0.367307"/>
<atom id="a4" elementType="C" x3="-0.064935" y3="-0.084727" z3="0.547745"/>
<atom id="a5" elementType="H" x3="-0.612613" y3="-0.248742" z3="1.483459"/>
<atom id="a6" elementType="C" x3="-0.896569" y3="0.061125" z3="-0.667797"/>
<atom id="a7" elementType="H" x3="-0.300719" y3="0.224507" z3="-1.575622"/>
<atom id="a8" elementType="H" x3="-1.505626" y3="-0.838571" z3="-0.828228"/>
<atom id="a9" elementType="H" x3="-1.584257" y3="0.911225" z3="-0.564789"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="1"/>
<bond atomRefs2="a2 a3" order="1"/>
<bond atomRefs2="a2 a4" order="2"/>
<bond atomRefs2="a4 a5" order="1"/>
<bond atomRefs2="a4 a6" order="1"/>
<bond atomRefs2="a6 a7" order="1"/>
<bond atomRefs2="a6 a8" order="1"/>
<bond atomRefs2="a6 a9" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">42.0797</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">42.0469502</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-185</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">-48</scalar>
</property>
</propertyList>
</molecule>
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