/usr/share/avogadro/fragments/alcohols/propan-2-ol.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 49 50 51 52 | <?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_propan-2-ol">
<formula concise=" C 3 H 8 O 1 "/>
<identifier convention="iupac:inchi" value="1/C3H8O/c1-3(2)4/h3-4H,1-2H3"/>
<name convention="IUPAC">Propan-2-ol</name>
<atomArray>
<atom id="a1" elementType="H" x3="1.968904" y3="-0.028022" z3="1.059642"/>
<atom id="a2" elementType="C" x3="1.370384" y3="-0.060751" z3="0.140144"/>
<atom id="a3" elementType="H" x3="1.628613" y3="0.828390" z3="-0.450287"/>
<atom id="a4" elementType="H" x3="1.684746" y3="-0.942964" z3="-0.431595"/>
<atom id="a5" elementType="C" x3="-0.122380" y3="-0.124966" z3="0.444378"/>
<atom id="a6" elementType="H" x3="-0.342327" y3="-1.042220" z3="1.044874"/>
<atom id="a7" elementType="O" x3="-0.425535" y3="1.008964" z3="1.238514"/>
<atom id="a8" elementType="H" x3="-1.365612" y3="1.013059" z3="1.358342"/>
<atom id="a9" elementType="C" x3="-0.939836" y3="-0.153996" z3="-0.845989"/>
<atom id="a10" elementType="H" x3="-0.777551" y3="0.747262" z3="-1.452004"/>
<atom id="a11" elementType="H" x3="-0.662336" y3="-1.019266" z3="-1.460930"/>
<atom id="a12" elementType="H" x3="-2.017071" y3="-0.225489" z3="-0.645088"/>
</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 a9" order="1"/>
<bond atomRefs2="a7 a8" order="1"/>
<bond atomRefs2="a9 a10" order="1"/>
<bond atomRefs2="a9 a11" order="1"/>
<bond atomRefs2="a9 a12" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">60.0950</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">60.0575149</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-89</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">82</scalar>
</property>
</propertyList>
</molecule>
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