/usr/share/avogadro/fragments/thiols/butane-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 53 54 55 56 57 58 | <?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_butane-1-thiol">
<formula concise=" C 4 H 10 S 1 "/>
<identifier convention="iupac:inchi" value="1/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3"/>
<name convention="IUPAC">Butane-1-thiol</name>
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<atom id="a1" elementType="C" x3="0.404510" y3="0.061877" z3="0.285046"/>
<atom id="a2" elementType="C" x3="-0.887794" y3="-0.330400" z3="-0.415581"/>
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<bond atomRefs2="a11 a15" order="1"/>
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<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">90.1872</scalar>
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<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">90.0503213</scalar>
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<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-116</scalar>
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<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">98</scalar>
</property>
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</molecule>
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