/usr/share/avogadro/fragments/thiols/proprane-2-thiol.cml is in avogadro-data 1.2.0-3.
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 47 48 49 50 51 52 | <?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_proprane-2-thiol">
<formula concise=" C 3 H 8 S 1 "/>
<identifier convention="iupac:inchi" value="1/C3H8S/c1-3(2)4/h3-4H,1-2H3"/>
<name convention="IUPAC">Proprane-2-thiol</name>
<atomArray>
<atom id="a1" elementType="C" x3="1.303817" y3="0.101270" z3="0.176830"/>
<atom id="a2" elementType="C" x3="-0.012204" y3="-0.217913" z3="-0.504132"/>
<atom id="a3" elementType="S" x3="-0.550344" y3="1.106146" z3="-1.654583"/>
<atom id="a4" elementType="H" x3="2.087765" y3="0.346466" z3="-0.551739"/>
<atom id="a5" elementType="H" x3="1.211229" y3="0.953341" z3="0.864458"/>
<atom id="a6" elementType="C" x3="-1.072535" y3="-0.564916" z3="0.521990"/>
<atom id="a7" elementType="H" x3="0.131847" y3="-1.087312" z3="-1.190359"/>
<atom id="a8" elementType="H" x3="-0.706249" y3="2.099202" z3="-0.817460"/>
<atom id="a9" elementType="H" x3="1.657599" y3="-0.755414" z3="0.766738"/>
<atom id="a10" elementType="H" x3="-2.031805" y3="-0.808885" z3="0.046966"/>
<atom id="a11" elementType="H" x3="-1.249825" y3="0.263595" z3="1.221706"/>
<atom id="a12" elementType="H" x3="-0.769295" y3="-1.435580" z3="1.119585"/>
</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="a2 a6" order="1"/>
<bond atomRefs2="a2 a7" order="1"/>
<bond atomRefs2="a3 a8" order="1"/>
<bond atomRefs2="a1 a9" order="1"/>
<bond atomRefs2="a6 a10" order="1"/>
<bond atomRefs2="a6 a11" order="1"/>
<bond atomRefs2="a6 a12" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">76.1606</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">76.0346713</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-131</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:bp" units="units:celsius">57</scalar>
</property>
</propertyList>
</molecule>
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