/usr/share/avogadro/fragments/aldehydes/acetaldehyde.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 | <?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_acetaldehyde">
<formula concise=" C 2 H 4 O 1 "/>
<identifier convention="iupac:inchi" value="1/C2H4O/c1-2-3/h2H,1H3"/>
<name convention="IUPAC">Acetaldehyde</name>
<atomArray>
<atom id="a1" elementType="H" x3="1.274537" y3="0.011339" z3="0.681716"/>
<atom id="a2" elementType="C" x3="0.607834" y3="0.035721" z3="-0.190190"/>
<atom id="a3" elementType="H" x3="0.840965" y3="0.942115" z3="-0.763826"/>
<atom id="a4" elementType="H" x3="0.853753" y3="-0.829974" z3="-0.819048"/>
<atom id="a5" elementType="C" x3="-0.821652" y3="-0.040476" z3="0.253032"/>
<atom id="a6" elementType="H" x3="-1.112648" y3="-0.931183" z3="0.833772"/>
<atom id="a7" elementType="O" x3="-1.642789" y3="0.812458" z3="0.004544"/>
</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="2"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">44.0526</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">44.0262147</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-125</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">21</scalar>
</property>
</propertyList>
</molecule>
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