/usr/share/avogadro/fragments/thiols/hexane-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 59 60 61 62 63 64 65 66 67 68 69 70 | <?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_hexane-1-thiol">
<formula concise=" C 6 H 14 S 1 "/>
<identifier convention="iupac:inchi" value="1/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3"/>
<name convention="IUPAC">Hexane-1-thiol</name>
<atomArray>
<atom id="a1" elementType="C" x3="3.407217" y3="0.496390" z3="-0.051528"/>
<atom id="a2" elementType="C" x3="2.178596" y3="-0.384423" z3="-0.026618"/>
<atom id="a3" elementType="C" x3="0.902197" y3="0.441591" z3="-0.016821"/>
<atom id="a4" elementType="C" x3="-0.331417" y3="-0.446076" z3="0.007941"/>
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<atom id="a6" elementType="C" x3="-2.832563" y3="-0.504274" z3="0.043096"/>
<atom id="a7" elementType="S" x3="-4.323018" y3="0.549458" z3="0.060831"/>
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<atom id="a20" elementType="H" x3="-5.237420" y3="-0.383988" z3="0.077996"/>
<atom id="a21" elementType="H" x3="4.326583" y3="-0.102816" z3="-0.057050"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="1"/>
<bond atomRefs2="a2 a3" order="1"/>
<bond atomRefs2="a3 a4" order="1"/>
<bond atomRefs2="a4 a5" order="1"/>
<bond atomRefs2="a5 a6" order="1"/>
<bond atomRefs2="a6 a7" order="1"/>
<bond atomRefs2="a1 a8" order="1"/>
<bond atomRefs2="a1 a9" order="1"/>
<bond atomRefs2="a2 a10" order="1"/>
<bond atomRefs2="a2 a11" order="1"/>
<bond atomRefs2="a3 a12" order="1"/>
<bond atomRefs2="a3 a13" order="1"/>
<bond atomRefs2="a4 a14" order="1"/>
<bond atomRefs2="a4 a15" order="1"/>
<bond atomRefs2="a5 a16" order="1"/>
<bond atomRefs2="a5 a17" order="1"/>
<bond atomRefs2="a6 a18" order="1"/>
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<bond atomRefs2="a7 a20" order="1"/>
<bond atomRefs2="a1 a21" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">118.2404</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">118.0816214</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-80</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:bp" units="units:celsius">152</scalar>
</property>
</propertyList>
</molecule>
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