/usr/share/avogadro/fragments/alkanes/pentane.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 51 52 53 54 55 56 57 58 59 60 61 62 | <?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_pentane">
<formula concise=" C 5 H 12 "/>
<identifier convention="iupac:inchi" value="1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3"/>
<name convention="IUPAC">Pentane</name>
<atomArray>
<atom id="a1" elementType="H" x3="2.963689" y3="0.033276" z3="1.719286"/>
<atom id="a2" elementType="C" x3="2.401415" y3="0.025988" z3="0.776922"/>
<atom id="a3" elementType="H" x3="2.706350" y3="0.913025" z3="0.205802"/>
<atom id="a4" elementType="H" x3="2.726522" y3="-0.854958" z3="0.207533"/>
<atom id="a5" elementType="C" x3="0.910380" y3="0.009055" z3="1.027075"/>
<atom id="a6" elementType="H" x3="0.638787" y3="-0.877037" z3="1.634794"/>
<atom id="a7" elementType="H" x3="0.618866" y3="0.887419" z3="1.636795"/>
<atom id="a8" elementType="C" x3="0.126903" y3="0.001583" z3="-0.275656"/>
<atom id="a9" elementType="H" x3="0.397789" y3="0.887442" z3="-0.884770"/>
<atom id="a10" elementType="H" x3="0.417199" y3="-0.877141" z3="-0.886133"/>
<atom id="a11" elementType="C" x3="-1.372203" y3="-0.015216" z3="-0.023557"/>
<atom id="a12" elementType="H" x3="-1.641756" y3="-0.901317" z3="0.585057"/>
<atom id="a13" elementType="H" x3="-1.661312" y3="0.863136" z3="0.587326"/>
<atom id="a14" elementType="C" x3="-2.151872" y3="-0.022346" z3="-1.318931"/>
<atom id="a15" elementType="H" x3="-1.932177" y3="0.863968" z3="-1.928995"/>
<atom id="a16" elementType="H" x3="-1.915147" y3="-0.904054" z3="-1.929270"/>
<atom id="a17" elementType="H" x3="-3.233433" y3="-0.032824" z3="-1.133278"/>
</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 a8" order="1"/>
<bond atomRefs2="a8 a9" order="1"/>
<bond atomRefs2="a8 a10" order="1"/>
<bond atomRefs2="a8 a11" order="1"/>
<bond atomRefs2="a11 a12" order="1"/>
<bond atomRefs2="a11 a13" order="1"/>
<bond atomRefs2="a11 a14" order="1"/>
<bond atomRefs2="a14 a15" order="1"/>
<bond atomRefs2="a14 a16" order="1"/>
<bond atomRefs2="a14 a17" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">72.1488</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">72.0939004</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-130</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">36</scalar>
</property>
</propertyList>
</molecule>
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