/usr/share/avogadro/fragments/amines/pyrrolidine.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 | <?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_pyrrolidine">
<formula concise=" C 4 H 9 N 1 "/>
<identifier convention="iupac:inchi" value="1/C4H9N/c1-2-4-5-3-1/h5H,1-4H2"/>
<name convention="IUPAC">Pyrrolidine</name>
<atomArray>
<atom id="a1" elementType="C" x3="0.388012" y3="1.112863" z3="0.067369"/>
<atom id="a2" elementType="C" x3="1.163171" y3="-0.201217" z3="-0.017726"/>
<atom id="a3" elementType="C" x3="0.124201" y3="-1.323786" z3="0.026368"/>
<atom id="a4" elementType="C" x3="-1.091788" y3="0.738761" z3="0.174417"/>
<atom id="a5" elementType="N" x3="-1.220163" y3="-0.708893" z3="-0.145730"/>
<atom id="a6" elementType="H" x3="0.579123" y3="1.745835" z3="-0.819177"/>
<atom id="a7" elementType="H" x3="0.709654" y3="1.718664" z3="0.933910"/>
<atom id="a8" elementType="H" x3="1.889152" y3="-0.298031" z3="0.809935"/>
<atom id="a9" elementType="H" x3="1.766796" y3="-0.248299" z3="-0.943145"/>
<atom id="a10" elementType="H" x3="0.122799" y3="-1.836668" z3="1.007049"/>
<atom id="a11" elementType="H" x3="0.311505" y3="-2.104746" z3="-0.733747"/>
<atom id="a12" elementType="H" x3="-1.734181" y3="1.355645" z3="-0.480839"/>
<atom id="a13" elementType="H" x3="-1.471486" y3="0.878087" z3="1.204574"/>
<atom id="a14" elementType="H" x3="-1.536796" y3="-0.828213" z3="-1.083258"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="1"/>
<bond atomRefs2="a2 a3" order="1"/>
<bond atomRefs2="a1 a4" order="1"/>
<bond atomRefs2="a4 a5" order="1"/>
<bond atomRefs2="a3 a5" order="1"/>
<bond atomRefs2="a1 a6" order="1"/>
<bond atomRefs2="a1 a7" order="1"/>
<bond atomRefs2="a2 a8" order="1"/>
<bond atomRefs2="a2 a9" order="1"/>
<bond atomRefs2="a3 a10" order="1"/>
<bond atomRefs2="a3 a11" order="1"/>
<bond atomRefs2="a4 a12" order="1"/>
<bond atomRefs2="a4 a13" order="1"/>
<bond atomRefs2="a5 a14" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">71.1210</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">71.0734993</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">87</scalar>
</property>
</propertyList>
</molecule>
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