/usr/share/kalzium/data/molecules/methane.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 | <?xml version="1.0"?>
<molecule xmlns="http://www.xml-cml.org/schema/cml2/core" id="CS_methane">
<formula concise=" C 1 H 4 "/>
<identifier version="InChI/1">
<basic>1/CH4/h1H4</basic>
</identifier>
<name convention="IUPAC">Methane</name>
<atomArray>
<atom id="a1" elementType="H" x3="0.528809" y3="0.161048" z3="0.935955"/>
<atom id="a2" elementType="C" x3="0.000014" y3="0.000046" z3="0.000035"/>
<atom id="a3" elementType="H" x3="0.205136" y3="0.824021" z3="-0.678591"/>
<atom id="a4" elementType="H" x3="0.334551" y3="-0.931400" z3="-0.449551"/>
<atom id="a5" elementType="H" x3="-1.068510" y3="-0.053715" z3="0.192152"/>
</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"/>
</bondArray>
<list>
<propertyList>
<property dictRef="cml:molwt" title="molecular weight">
<scalar dataType="xsd:decimal" dictRef="cml:molwt" units="unit:g">16.0425</scalar>
</property>
<property dictRef="chemwt:exact_molwt" title="exact molecular weight">
<scalar dataType="xsd:decimal" dictRef="chemwt:exact_molwt" units="unit:g">16.0313001</scalar>
</property>
<property dictRef="cml:mpt" title="melting point">
<scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:mpt" units="unit:celsius">-183</scalar>
</property>
<property dictRef="cml:bpt" title="boiling point">
<scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:bpt" units="unit:celsius">-161</scalar>
</property>
</propertyList>
</list>
</molecule>
|