/usr/share/avogadro/fragments/alkenes/but-1-ene.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 | <?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_but-1-ene">
<formula concise=" C 4 H 8 "/>
<identifier convention="iupac:inchi" value="1/C4H8/c1-3-4-2/h3H,1,4H2,2H3"/>
<name convention="IUPAC">But-1-ene</name>
<atomArray>
<atom id="a1" elementType="C" x3="1.519039" y3="-0.394956" z3="-0.436214"/>
<atom id="a2" elementType="C" x3="0.454116" y3="0.534424" z3="0.105009"/>
<atom id="a3" elementType="C" x3="-0.766112" y3="-0.216635" z3="0.508324"/>
<atom id="a4" elementType="C" x3="-1.991417" y3="0.130401" z3="0.133270"/>
<atom id="a5" elementType="H" x3="-0.597296" y3="-1.089864" z3="1.150396"/>
<atom id="a6" elementType="H" x3="1.803789" y3="-1.159308" z3="0.299025"/>
<atom id="a7" elementType="H" x3="2.428275" y3="0.157654" z3="-0.705019"/>
<atom id="a8" elementType="H" x3="1.175829" y3="-0.920921" z3="-1.336381"/>
<atom id="a9" elementType="H" x3="0.836631" y3="1.080035" z3="0.991091"/>
<atom id="a10" elementType="H" x3="-2.199948" y3="0.983594" z3="-0.506648"/>
<atom id="a11" elementType="H" x3="-2.875758" y3="-0.417909" z3="0.442750"/>
<atom id="a12" elementType="H" x3="0.212851" y3="1.313485" z3="-0.645601"/>
</atomArray>
<bondArray>
<bond atomRefs2="a2 a1" order="1"/>
<bond atomRefs2="a1 a6" order="1"/>
<bond atomRefs2="a1 a7" order="1"/>
<bond atomRefs2="a1 a8" order="1"/>
<bond atomRefs2="a2 a3" order="1"/>
<bond atomRefs2="a2 a9" order="1"/>
<bond atomRefs2="a2 a12" order="1"/>
<bond atomRefs2="a3 a5" order="1"/>
<bond atomRefs2="a4 a3" order="2"/>
<bond atomRefs2="a4 a10" order="1"/>
<bond atomRefs2="a4 a11" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">56.1063</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">56.0626003</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">-6</scalar>
</property>
</propertyList>
</molecule>
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