/usr/share/kalzium/data/molecules/thiophene.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 46 | <?xml version="1.0"?>
<molecule xmlns="http://www.xml-cml.org/schema/cml2/core" id="CS_thiophene">
<formula concise=" C 4 H 4 S 1 "/>
<identifier version="InChI/1">
<basic>1/C4H4S/c1-2-4-5-3-1/h1-4H</basic>
</identifier>
<name convention="IUPAC">Thiophene</name>
<atomArray>
<atom id="a1" elementType="C" x3="1.126214" y3="0.765886" z3="0.000000"/>
<atom id="a2" elementType="C" x3="0.819345" y3="-0.564955" z3="0.000000"/>
<atom id="a3" elementType="C" x3="-0.598383" y3="-0.795127" z3="0.000000"/>
<atom id="a4" elementType="C" x3="-1.310706" y3="0.370165" z3="0.000000"/>
<atom id="a5" elementType="S" x3="-0.285330" y3="1.757144" z3="0.000000"/>
<atom id="a6" elementType="H" x3="2.130424" y3="1.185837" z3="0.000000"/>
<atom id="a7" elementType="H" x3="1.548377" y3="-1.375303" z3="0.000000"/>
<atom id="a8" elementType="H" x3="-1.033768" y3="-1.794407" z3="0.000000"/>
<atom id="a9" elementType="H" x3="-2.396173" y3="0.450760" z3="0.000000"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="2"/>
<bond atomRefs2="a2 a3" order="1"/>
<bond atomRefs2="a3 a4" order="2"/>
<bond atomRefs2="a4 a5" order="1"/>
<bond atomRefs2="a5 a1" order="1"/>
<bond atomRefs2="a1 a6" order="1"/>
<bond atomRefs2="a2 a7" order="1"/>
<bond atomRefs2="a3 a8" order="1"/>
<bond atomRefs2="a4 a9" order="1"/>
</bondArray>
<list>
<propertyList>
<property dictRef="cml:molwt" title="molecular weight">
<scalar dataType="xsd:decimal" dictRef="cml:molwt" units="unit:g">84.1396</scalar>
</property>
<property dictRef="chemwt:exact_molwt" title="exact molecular weight">
<scalar dataType="xsd:decimal" dictRef="chemwt:exact_molwt" units="unit:g">84.0033711</scalar>
</property>
<property dictRef="cml:mpt" title="melting point">
<scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:mpt" units="unit:celsius">-38</scalar>
</property>
<property dictRef="cml:bpt" title="boiling point">
<scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:bpt" units="unit:celsius">84</scalar>
</property>
</propertyList>
</list>
</molecule>
|