/usr/share/avogadro/fragments/alkanes/ethane.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 | <?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_ethane">
<formula concise=" C 2 H 6 "/>
<identifier convention="iupac:inchi" value="1/C2H6/c1-2/h1-2H3"/>
<name convention="IUPAC">Ethane</name>
<atomArray>
<atom id="a1" elementType="H" x3="1.185080" y3="-0.003838" z3="0.987524"/>
<atom id="a2" elementType="C" x3="0.751621" y3="-0.022441" z3="-0.020839"/>
<atom id="a3" elementType="H" x3="1.166929" y3="0.833015" z3="-0.569312"/>
<atom id="a4" elementType="H" x3="1.115519" y3="-0.932892" z3="-0.514525"/>
<atom id="a5" elementType="C" x3="-0.751587" y3="0.022496" z3="0.020891"/>
<atom id="a6" elementType="H" x3="-1.166882" y3="-0.833372" z3="0.568699"/>
<atom id="a7" elementType="H" x3="-1.115691" y3="0.932608" z3="0.515082"/>
<atom id="a8" elementType="H" x3="-1.184988" y3="0.004424" z3="-0.987522"/>
</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"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">30.0690</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">30.0469502</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-172</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">-88</scalar>
</property>
</propertyList>
</molecule>
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