/usr/share/kalzium/data/molecules/methanol.cml is in kalzium-data 4:17.12.3-0ubuntu1.
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 | <?xml version="1.0"?>
<molecule xmlns="http://www.xml-cml.org/schema/cml2/core" id="CS_methanol">
<formula concise=" C 1 H 4 O 1 "/>
<identifier version="InChI/1">
<basic>1/CH4O/c1-2/h2H,1H3</basic>
</identifier>
<name convention="IUPAC">Methanol</name>
<atomArray>
<atom id="a1" elementType="H" x3="0.847537" y3="0.034736" z3="1.034527"/>
<atom id="a2" elementType="C" x3="0.350482" y3="0.006745" z3="0.060835"/>
<atom id="a3" elementType="H" x3="0.635075" y3="0.892764" z3="-0.520065"/>
<atom id="a4" elementType="H" x3="0.662936" y3="-0.893380" z3="-0.482833"/>
<atom id="a5" elementType="O" x3="-1.010835" y3="-0.008234" z3="0.364387"/>
<atom id="a6" elementType="H" x3="-1.485195" y3="-0.032631" z3="-0.456852"/>
</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"/>
</bondArray>
<list>
<propertyList>
<property dictRef="cml:molwt" title="molecular weight">
<scalar dataType="xsd:decimal" dictRef="cml:molwt" units="unit:g">32.0419</scalar>
</property>
<property dictRef="chemwt:exact_molwt" title="exact molecular weight">
<scalar dataType="xsd:decimal" dictRef="chemwt:exact_molwt" units="unit:g">32.0262147</scalar>
</property>
<property dictRef="cml:mpt" title="melting point">
<scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:mpt" units="unit:celsius">-98</scalar>
</property>
<property dictRef="cml:bpt" title="boiling point">
<scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:bpt" units="unit:celsius">64</scalar>
</property>
</propertyList>
</list>
</molecule>
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