/usr/share/avogadro/fragments/sulfoxides/dimethyl_sulfoxide.cml is in avogadro-data 1.0.3-1ubuntu4.
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 | <?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_methylsulfinylmethane">
<formula concise=" C 2 H 6 O 1 S 1 "/>
<identifier convention="iupac:inchi" value="1/C2H6OS/c1-4(2)3/h1-2H3"/>
<name convention="IUPAC">Methylsulfinylmethane</name>
<atomArray>
<atom id="a1" elementType="C" x3="1.359080" y3="0.298313" z3="0.164941"/>
<atom id="a2" elementType="S" x3="-0.297448" y3="0.985458" z3="-0.134860"/>
<atom id="a3" elementType="C" x3="-1.209899" y3="-0.558836" z3="-0.432287"/>
<atom id="a4" elementType="O" x3="-0.781814" y3="1.460352" z3="1.266649"/>
<atom id="a5" elementType="H" x3="2.082498" y3="1.117632" z3="0.257632"/>
<atom id="a6" elementType="H" x3="1.678490" y3="-0.333247" z3="-0.671256"/>
<atom id="a7" elementType="H" x3="1.437418" y3="-0.297680" z3="1.081697"/>
<atom id="a8" elementType="H" x3="-0.745511" y3="-1.139653" z3="-1.236744"/>
<atom id="a9" elementType="H" x3="-2.235197" y3="-0.322760" z3="-0.742349"/>
<atom id="a10" elementType="H" x3="-1.287616" y3="-1.209578" z3="0.446577"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="1"/>
<bond atomRefs2="a2 a3" order="1"/>
<bond atomRefs2="a2 a4" order="2"/>
<bond atomRefs2="a1 a5" order="1"/>
<bond atomRefs2="a1 a6" order="1"/>
<bond atomRefs2="a1 a7" order="1"/>
<bond atomRefs2="a3 a8" order="1"/>
<bond atomRefs2="a3 a9" order="1"/>
<bond atomRefs2="a3 a10" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">78.1334</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">78.0139358</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">18</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">189</scalar>
</property>
</propertyList>
</molecule>
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