/usr/share/doc/avogadro/examples/thiophene.cml is in avogadro 1.2.0-1+deb9u1.
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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 | <?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_thiophene">
<formula concise=" C 4 H 4 S 1 "/>
<identifier convention="iupac:inchi" value="1/C4H4S/c1-2-4-5-3-1/h1-4H"/>
<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>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">84.1396</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">84.0033711</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-38</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">84</scalar>
</property>
</propertyList>
</molecule>
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