/usr/share/avogadro/fragments/ketones/acetone.cml is in avogadro-data 1.0.3-10.1.
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 | <?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_propanone">
<formula concise=" C 3 H 6 O 1 "/>
<identifier convention="iupac:inchi" value="1/C3H6O/c1-3(2)4/h1-2H3"/>
<name convention="IUPAC">Propanone</name>
<atomArray>
<atom id="a1" elementType="H" x3="1.847235" y3="0.084307" z3="1.237503"/>
<atom id="a2" elementType="C" x3="1.237688" y3="0.063210" z3="0.324908"/>
<atom id="a3" elementType="H" x3="1.464366" y3="0.970810" z3="-0.249593"/>
<atom id="a4" elementType="H" x3="1.561659" y3="-0.798197" z3="-0.273569"/>
<atom id="a5" elementType="C" x3="-0.237605" y3="-0.022005" z3="0.609231"/>
<atom id="a6" elementType="O" x3="-0.679587" y3="-0.063197" z3="1.741756"/>
<atom id="a7" elementType="C" x3="-1.129266" y3="-0.053053" z3="-0.602582"/>
<atom id="a8" elementType="H" x3="-0.984247" y3="0.851742" z3="-1.207089"/>
<atom id="a9" elementType="H" x3="-0.885539" y3="-0.917151" z3="-1.234259"/>
<atom id="a10" elementType="H" x3="-2.194703" y3="-0.116466" z3="-0.346305"/>
</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"/>
<bond atomRefs2="a7 a9" order="1"/>
<bond atomRefs2="a7 a10" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">58.0791</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">58.0418648</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-94</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">56</scalar>
</property>
</propertyList>
</molecule>
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