/usr/share/avogadro/fragments/alkanes/2-methylpropane.cml is in avogadro-data 1.0.3-10.1.
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 | <?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_2-methylpropane">
<formula concise=" C 4 H 10 "/>
<identifier convention="iupac:inchi" value="1/C4H10/c1-4(2)3/h4H,1-3H3"/>
<name convention="IUPAC">2-Methylpropane</name>
<atomArray>
<atom id="a1" elementType="H" x3="2.023313" y3="-0.365417" z3="0.755709"/>
<atom id="a2" elementType="C" x3="1.412552" y3="-0.255752" z3="-0.149765"/>
<atom id="a3" elementType="H" x3="1.655894" y3="0.718785" z3="-0.594222"/>
<atom id="a4" elementType="H" x3="1.731698" y3="-1.029360" z3="-0.860146"/>
<atom id="a5" elementType="C" x3="-0.069418" y3="-0.371904" z3="0.165322"/>
<atom id="a6" elementType="H" x3="-0.257277" y3="-1.378489" z3="0.612506"/>
<atom id="a7" elementType="C" x3="-0.483849" y3="0.686446" z3="1.173871"/>
<atom id="a8" elementType="H" x3="0.088302" y3="0.595567" z3="2.106290"/>
<atom id="a9" elementType="H" x3="-0.319920" y3="1.700652" z3="0.785305"/>
<atom id="a10" elementType="H" x3="-1.548119" y3="0.600503" z3="1.428681"/>
<atom id="a11" elementType="C" x3="-0.894849" y3="-0.249347" z3="-1.104543"/>
<atom id="a12" elementType="H" x3="-0.748201" y3="0.725349" z3="-1.589249"/>
<atom id="a13" elementType="H" x3="-0.622710" y3="-1.023011" z3="-1.834159"/>
<atom id="a14" elementType="H" x3="-1.967418" y3="-0.354023" z3="-0.895598"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="1"/>
<bond atomRefs2="a2 a3" order="1"/>
<bond atomRefs2="a2 a4" order="1"/>
<bond atomRefs2="a2 a5" order="1"/>
<bond atomRefs2="a5 a6" order="1"/>
<bond atomRefs2="a5 a7" order="1"/>
<bond atomRefs2="a5 a11" order="1"/>
<bond atomRefs2="a7 a8" order="1"/>
<bond atomRefs2="a7 a9" order="1"/>
<bond atomRefs2="a7 a10" order="1"/>
<bond atomRefs2="a11 a12" order="1"/>
<bond atomRefs2="a11 a13" order="1"/>
<bond atomRefs2="a11 a14" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">58.1222</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">58.0782503</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-160</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">-12</scalar>
</property>
</propertyList>
</molecule>
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