/usr/share/avogadro/fragments/amines/1H-azepine.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 | <?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_1H-azepine">
<formula concise=" C 6 H 7 N 1 "/>
<identifier convention="iupac:inchi" value="1/C6H7N/c1-2-4-6-7-5-3-1/h1-7H"/>
<name convention="IUPAC">1H-Azepine</name>
<atomArray>
<atom id="a1" elementType="N" x3="0.606076" y3="1.374409" z3="0.472502"/>
<atom id="a2" elementType="C" x3="1.518004" y3="0.401524" z3="-0.068396"/>
<atom id="a3" elementType="C" x3="1.266890" y3="-0.911535" z3="-0.163279"/>
<atom id="a4" elementType="C" x3="0.033536" y3="-1.583522" z3="0.197923"/>
<atom id="a5" elementType="C" x3="-1.191413" y3="-1.043648" z3="0.198381"/>
<atom id="a6" elementType="C" x3="-1.527532" y3="0.320295" z3="-0.162233"/>
<atom id="a7" elementType="C" x3="-0.727763" y3="1.391419" z3="-0.067364"/>
<atom id="a8" elementType="H" x3="2.507860" y3="0.792319" z3="-0.344259"/>
<atom id="a9" elementType="H" x3="2.061093" y3="-1.568233" z3="-0.540190"/>
<atom id="a10" elementType="H" x3="0.152555" y3="-2.638192" z3="0.477859"/>
<atom id="a11" elementType="H" x3="-2.050058" y3="-1.667300" z3="0.478631"/>
<atom id="a12" elementType="H" x3="-2.548417" y3="0.463801" z3="-0.538264"/>
<atom id="a13" elementType="H" x3="-1.107381" y3="2.385826" z3="-0.342453"/>
<atom id="a14" elementType="H" x3="1.006550" y3="2.282836" z3="0.401141"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="1"/>
<bond atomRefs2="a2 a3" order="2"/>
<bond atomRefs2="a3 a4" order="1"/>
<bond atomRefs2="a4 a5" order="2"/>
<bond atomRefs2="a5 a6" order="1"/>
<bond atomRefs2="a6 a7" order="2"/>
<bond atomRefs2="a7 a1" order="1"/>
<bond atomRefs2="a2 a8" order="1"/>
<bond atomRefs2="a3 a9" order="1"/>
<bond atomRefs2="a4 a10" order="1"/>
<bond atomRefs2="a5 a11" order="1"/>
<bond atomRefs2="a6 a12" order="1"/>
<bond atomRefs2="a7 a13" order="1"/>
<bond atomRefs2="a1 a14" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">93.1265</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">93.0578492</scalar>
</property>
</propertyList>
</molecule>
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