/usr/share/avogadro/fragments/carboxylic_acids/acetic_acid.cml is in avogadro-data 1.0.3-1ubuntu4.
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_acetic_acid">
<formula concise=" C 2 H 4 O 2 "/>
<identifier convention="iupac:inchi" value="1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)"/>
<name convention="IUPAC">Acetic acid</name>
<atomArray>
<atom id="a1" elementType="H" x3="1.464920" y3="-0.127722" z3="0.748765"/>
<atom id="a2" elementType="C" x3="0.933683" y3="-0.194167" z3="-0.209816"/>
<atom id="a3" elementType="H" x3="1.268776" y3="0.642786" z3="-0.836558"/>
<atom id="a4" elementType="H" x3="1.232691" y3="-1.128721" z3="-0.701067"/>
<atom id="a5" elementType="C" x3="-0.547721" y3="-0.142614" z3="-0.001295"/>
<atom id="a6" elementType="O" x3="-1.393966" y3="-0.967368" z3="-0.296097"/>
<atom id="a7" elementType="O" x3="-1.006038" y3="0.981650" z3="0.600553"/>
<atom id="a8" elementType="H" x3="-1.952344" y3="0.936156" z3="0.695512"/>
</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="2"/>
<bond atomRefs2="a5 a7" order="1"/>
<bond atomRefs2="a7 a8" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">60.0520</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">60.0211294</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">16</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">117</scalar>
</property>
</propertyList>
</molecule>
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