/usr/share/avogadro/fragments/aromatics/benzaldehyde.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 | <?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_benzaldehyde">
<formula concise=" C 7 H 6 O 1 "/>
<identifier convention="iupac:inchi" value="1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H"/>
<name convention="IUPAC">Benzaldehyde</name>
<atomArray>
<atom id="a1" elementType="C" x3="-0.012007" y3="1.228241" z3="-0.006582"/>
<atom id="a2" elementType="C" x3="1.366600" y3="1.042867" z3="-0.010126"/>
<atom id="a3" elementType="C" x3="1.898359" y3="-0.241940" z3="-0.004941"/>
<atom id="a4" elementType="C" x3="1.050898" y3="-1.346339" z3="0.003802"/>
<atom id="a5" elementType="C" x3="-0.326370" y3="-1.165865" z3="0.007372"/>
<atom id="a6" elementType="C" x3="-0.864652" y3="0.123699" z3="0.002189"/>
<atom id="a7" elementType="C" x3="-2.340255" y3="0.282247" z3="0.006188"/>
<atom id="a8" elementType="O" x3="-2.902337" y3="1.354211" z3="0.002210"/>
<atom id="a9" elementType="H" x3="2.033221" y3="1.911636" z3="-0.017010"/>
<atom id="a10" elementType="H" x3="2.983969" y3="-0.385976" z3="-0.007750"/>
<atom id="a11" elementType="H" x3="1.470069" y3="-2.357976" z3="0.007880"/>
<atom id="a12" elementType="H" x3="-0.992517" y3="-2.036946" z3="0.014262"/>
<atom id="a13" elementType="H" x3="-2.932050" y3="-0.649104" z3="0.013174"/>
<atom id="a14" elementType="H" x3="-0.432930" y3="2.241247" z3="-0.010669"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="2"/>
<bond atomRefs2="a2 a3" order="1"/>
<bond atomRefs2="a3 a4" order="2"/>
<bond atomRefs2="a4 a5" order="1"/>
<bond atomRefs2="a5 a6" order="2"/>
<bond atomRefs2="a6 a1" order="1"/>
<bond atomRefs2="a6 a7" order="1"/>
<bond atomRefs2="a8 a7" order="2"/>
<bond atomRefs2="a2 a9" order="1"/>
<bond atomRefs2="a3 a10" order="1"/>
<bond atomRefs2="a4 a11" order="1"/>
<bond atomRefs2="a5 a12" order="1"/>
<bond atomRefs2="a7 a13" order="1"/>
<bond atomRefs2="a1 a14" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">106.1219</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">106.0418648</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-26</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">179</scalar>
</property>
</propertyList>
</molecule>
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