/usr/share/avogadro/fragments/thiols/proprane-1-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-1-thiol">
<formula concise=" C 3 H 8 S 1 "/>
<identifier convention="iupac:inchi" value="1/C3H8S/c1-2-3-4/h4H,2-3H2,1H3"/>
<name convention="IUPAC">Proprane-1-thiol</name>
<atomArray>
<atom id="a1" elementType="C" x3="0.943507" y3="-0.742911" z3="1.007909"/>
<atom id="a2" elementType="C" x3="0.460069" y3="0.313739" z3="0.039252"/>
<atom id="a3" elementType="C" x3="-0.835361" y3="-0.107878" z3="-0.628220"/>
<atom id="a4" elementType="S" x3="-1.460684" y3="1.054763" z3="-1.876896"/>
<atom id="a5" elementType="H" x3="1.236378" y3="0.509414" z3="-0.727254"/>
<atom id="a6" elementType="H" x3="0.316091" y3="1.275484" z3="0.571576"/>
<atom id="a7" elementType="H" x3="-1.607595" y3="-0.306252" z3="0.137814"/>
<atom id="a8" elementType="H" x3="-0.694739" y3="-1.061923" z3="-1.173134"/>
<atom id="a9" elementType="H" x3="-1.579641" y3="2.134297" z3="-1.148418"/>
<atom id="a10" elementType="H" x3="1.134969" y3="-1.698867" z3="0.502464"/>
<atom id="a11" elementType="H" x3="0.208642" y3="-0.934383" z3="1.801257"/>
<atom id="a12" elementType="H" x3="1.878364" y3="-0.435483" z3="1.493650"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="1"/>
<bond atomRefs2="a2 a3" order="1"/>
<bond atomRefs2="a3 a4" order="1"/>
<bond atomRefs2="a2 a5" order="1"/>
<bond atomRefs2="a2 a6" order="1"/>
<bond atomRefs2="a3 a7" order="1"/>
<bond atomRefs2="a3 a8" order="1"/>
<bond atomRefs2="a4 a9" order="1"/>
<bond atomRefs2="a1 a10" order="1"/>
<bond atomRefs2="a1 a11" order="1"/>
<bond atomRefs2="a1 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">-113</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">67</scalar>
</property>
</propertyList>
</molecule>
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