/usr/share/avogadro/fragments/thiols/pentane-1-thiol.cml is in avogadro-data 1.0.3-10.1.
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 | <?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_pentane-1-thiol">
<formula concise=" C 5 H 12 S 1 "/>
<identifier convention="iupac:inchi" value="1/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3"/>
<name convention="IUPAC">Pentane-1-thiol</name>
<atomArray>
<atom id="a1" elementType="C" x3="2.810078" y3="-0.249078" z3="-0.036700"/>
<atom id="a2" elementType="C" x3="1.540715" y3="0.572296" z3="-0.026660"/>
<atom id="a3" elementType="C" x3="0.305668" y3="-0.313991" z3="-0.002143"/>
<atom id="a4" elementType="C" x3="-0.968026" y3="0.517964" z3="0.009357"/>
<atom id="a5" elementType="C" x3="-2.195421" y3="-0.372237" z3="0.033011"/>
<atom id="a6" elementType="S" x3="-3.685874" y3="0.681513" z3="0.051140"/>
<atom id="a7" elementType="H" x3="2.885050" y3="-0.890486" z3="0.851551"/>
<atom id="a8" elementType="H" x3="2.861954" y3="-0.904180" z3="-0.916543"/>
<atom id="a9" elementType="H" x3="1.511246" y3="1.234663" z3="-0.914758"/>
<atom id="a10" elementType="H" x3="1.535193" y3="1.250443" z3="0.849944"/>
<atom id="a11" elementType="H" x3="0.335115" y3="-0.977735" z3="0.885492"/>
<atom id="a12" elementType="H" x3="0.310075" y3="-0.991364" z3="-0.879876"/>
<atom id="a13" elementType="H" x3="-0.995828" y3="1.180986" z3="-0.879442"/>
<atom id="a14" elementType="H" x3="-0.971274" y3="1.194452" z3="0.888419"/>
<atom id="a15" elementType="H" x3="-2.175246" y3="-1.033098" z3="0.918700"/>
<atom id="a16" elementType="H" x3="-2.202741" y3="-1.041717" z3="-0.846345"/>
<atom id="a17" elementType="H" x3="-4.600285" y3="-0.251874" z3="0.068180"/>
<atom id="a18" elementType="H" x3="3.699603" y3="0.393442" z3="-0.053326"/>
</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="a1 a7" order="1"/>
<bond atomRefs2="a1 a8" order="1"/>
<bond atomRefs2="a2 a9" order="1"/>
<bond atomRefs2="a2 a10" order="1"/>
<bond atomRefs2="a3 a11" order="1"/>
<bond atomRefs2="a3 a12" order="1"/>
<bond atomRefs2="a4 a13" order="1"/>
<bond atomRefs2="a4 a14" order="1"/>
<bond atomRefs2="a5 a15" order="1"/>
<bond atomRefs2="a5 a16" order="1"/>
<bond atomRefs2="a6 a17" order="1"/>
<bond atomRefs2="a1 a18" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">104.2138</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">104.0659714</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-76</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">125</scalar>
</property>
</propertyList>
</molecule>
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