/usr/share/avogadro/fragments/alcohols/propan-1-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-1-ol">
<formula concise=" C 3 H 8 O 1 "/>
<identifier convention="iupac:inchi" value="1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3"/>
<name convention="IUPAC">Propan-1-ol</name>
<atomArray>
<atom id="a1" elementType="H" x3="1.895884" y3="0.037921" z3="1.563801"/>
<atom id="a2" elementType="C" x3="1.435537" y3="-0.008593" z3="0.568751"/>
<atom id="a3" elementType="H" x3="1.835050" y3="0.830330" z3="-0.016688"/>
<atom id="a4" elementType="H" x3="1.782305" y3="-0.934326" z3="0.090332"/>
<atom id="a5" elementType="C" x3="-0.072277" y3="0.041955" z3="0.661681"/>
<atom id="a6" elementType="H" x3="-0.444511" y3="-0.793136" z3="1.287636"/>
<atom id="a7" elementType="H" x3="-0.392217" y3="0.966393" z3="1.182103"/>
<atom id="a8" elementType="C" x3="-0.701414" y3="-0.022892" z3="-0.728343"/>
<atom id="a9" elementType="H" x3="-0.355570" y3="0.822570" z3="-1.355983"/>
<atom id="a10" elementType="H" x3="-0.409247" y3="-0.956946" z3="-1.248425"/>
<atom id="a11" elementType="O" x3="-2.100603" y3="0.028960" z3="-0.567433"/>
<atom id="a12" elementType="H" x3="-2.472938" y3="-0.012235" z3="-1.437433"/>
</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 a8" order="1"/>
<bond atomRefs2="a8 a9" order="1"/>
<bond atomRefs2="a8 a10" order="1"/>
<bond atomRefs2="a8 a11" order="1"/>
<bond atomRefs2="a11 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">-131</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">97</scalar>
</property>
</propertyList>
</molecule>
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