/usr/share/kalzium/data/molecules/ethanol.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 40 41 42 43 44 45 | <?xml version="1.0"?>
<molecule xmlns="http://www.xml-cml.org/schema/cml2/core" id="CS_ethanol">
<formula concise=" C 2 H 6 O 1 "/>
<identifier version="InChI/1">
<basic>1/C2H6O/c1-2-3/h3H,2H2,1H3</basic>
</identifier>
<name convention="IUPAC">Ethanol</name>
<atomArray>
<atom id="a1" elementType="H" x3="1.626544" y3="-0.037693" z3="0.845612"/>
<atom id="a2" elementType="C" x3="1.011200" y3="-0.045292" z3="-0.062605"/>
<atom id="a3" elementType="H" x3="1.325261" y3="0.803088" z3="-0.684698"/>
<atom id="a4" elementType="H" x3="1.250124" y3="-0.961175" z3="-0.618887"/>
<atom id="a5" elementType="C" x3="-0.462076" y3="0.030628" z3="0.294699"/>
<atom id="a6" elementType="H" x3="-0.758002" y3="-0.826323" z3="0.931560"/>
<atom id="a7" elementType="H" x3="-0.682225" y3="0.953690" z3="0.866556"/>
<atom id="a8" elementType="O" x3="-1.198129" y3="0.018094" z3="-0.907245"/>
<atom id="a9" elementType="H" x3="-2.112696" y3="0.064982" z3="-0.664993"/>
</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"/>
</bondArray>
<list>
<propertyList>
<property dictRef="cml:molwt" title="molecular weight">
<scalar dataType="xsd:decimal" dictRef="cml:molwt" units="unit:g">46.0684</scalar>
</property>
<property dictRef="chemwt:exact_molwt" title="exact molecular weight">
<scalar dataType="xsd:decimal" dictRef="chemwt:exact_molwt" units="unit:g">46.0418648</scalar>
</property>
<property dictRef="cml:mpt" title="melting point">
<scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:mpt" units="unit:celsius">-114</scalar>
</property>
<property dictRef="cml:bpt" title="boiling point">
<scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:bpt" units="unit:celsius">78</scalar>
</property>
</propertyList>
</list>
</molecule>
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