/usr/share/avogadro/fragments/thiols/ethanethiol.cml is in avogadro-data 1.0.3-5.
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" 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_ethanethiol">
<formula concise=" C 2 H 6 S 1 "/>
<identifier convention="iupac:inchi" value="1/C2H6S/c1-2-3/h3H,2H2,1H3"/>
<name convention="IUPAC">Ethanethiol</name>
<atomArray>
<atom id="a1" elementType="C" x3="0.943975" y3="-0.102603" z3="-0.075122"/>
<atom id="a2" elementType="C" x3="-0.402355" y3="0.548541" z3="0.115926"/>
<atom id="a3" elementType="S" x3="-1.812718" y3="-0.398119" z3="-0.534662"/>
<atom id="a4" elementType="H" x3="1.014778" y3="-1.059179" z3="0.460340"/>
<atom id="a5" elementType="H" x3="1.747916" y3="0.542792" z3="0.303883"/>
<atom id="a6" elementType="H" x3="1.157340" y3="-0.302371" z3="-1.133870"/>
<atom id="a7" elementType="H" x3="-0.444212" y3="1.516790" z3="-0.419752"/>
<atom id="a8" elementType="H" x3="-0.560877" y3="0.783596" z3="1.184174"/>
<atom id="a9" elementType="H" x3="-1.643847" y3="-1.529447" z3="0.099083"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="1"/>
<bond atomRefs2="a2 a3" order="1"/>
<bond atomRefs2="a1 a4" order="1"/>
<bond atomRefs2="a1 a5" order="1"/>
<bond atomRefs2="a1 a6" order="1"/>
<bond atomRefs2="a2 a7" order="1"/>
<bond atomRefs2="a2 a8" order="1"/>
<bond atomRefs2="a3 a9" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">62.1340</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">62.0190212</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">-146</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">35</scalar>
</property>
</propertyList>
</molecule>
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