/usr/share/avogadro/fragments/heteroaromatics/benzothiophene.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 | <?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_benzothiophene">
<formula concise=" C 8 H 6 S 1 "/>
<identifier convention="iupac:inchi" value="1/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H"/>
<name convention="IUPAC">Benzothiophene</name>
<atomArray>
<atom id="a1" elementType="C" x3="2.175859" y3="0.074627" z3="0.005426"/>
<atom id="a2" elementType="C" x3="1.643948" y3="-1.221878" z3="-0.001272"/>
<atom id="a3" elementType="C" x3="0.275263" y3="-1.425009" z3="-0.005351"/>
<atom id="a4" elementType="C" x3="-0.571230" y3="-0.312387" z3="-0.002655"/>
<atom id="a5" elementType="C" x3="1.348403" y3="1.184816" z3="0.008153"/>
<atom id="a6" elementType="C" x3="-0.034833" y3="0.994337" z3="0.004098"/>
<atom id="a7" elementType="C" x3="-2.018917" y3="-0.307591" z3="-0.006048"/>
<atom id="a8" elementType="C" x3="-2.527265" y3="0.949868" z3="-0.001945"/>
<atom id="a9" elementType="H" x3="3.262859" y3="0.208360" z3="0.008547"/>
<atom id="a10" elementType="H" x3="2.323296" y3="-2.080747" z3="-0.003283"/>
<atom id="a11" elementType="H" x3="-0.149423" y3="-2.433938" z3="-0.010584"/>
<atom id="a12" elementType="H" x3="1.766845" y3="2.196880" z3="0.013395"/>
<atom id="a13" elementType="H" x3="-2.602571" y3="-1.228846" z3="-0.011291"/>
<atom id="a14" elementType="H" x3="-3.585062" y3="1.208952" z3="-0.003345"/>
<atom id="a15" elementType="S" x3="-1.307172" y3="2.192556" z3="0.006154"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="2"/>
<bond atomRefs2="a2 a3" order="1"/>
<bond atomRefs2="a3 a4" order="2"/>
<bond atomRefs2="a1 a5" order="1"/>
<bond atomRefs2="a5 a6" order="2"/>
<bond atomRefs2="a6 a4" order="1"/>
<bond atomRefs2="a4 a7" order="1"/>
<bond atomRefs2="a8 a7" order="2"/>
<bond atomRefs2="a1 a9" order="1"/>
<bond atomRefs2="a2 a10" order="1"/>
<bond atomRefs2="a3 a11" order="1"/>
<bond atomRefs2="a5 a12" order="1"/>
<bond atomRefs2="a7 a13" order="1"/>
<bond atomRefs2="a8 a14" order="1"/>
<bond atomRefs2="a6 a15" order="1"/>
<bond atomRefs2="a15 a8" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">134.1982</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">134.0190212</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">32</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">221</scalar>
</property>
</propertyList>
</molecule>
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