/usr/share/avogadro/fragments/heteroaromatics/1H-pyrrole.cml is in avogadro-data 1.0.3-5.
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 | <?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-pyrrole">
<formula concise=" C 4 H 5 N 1 "/>
<identifier convention="iupac:inchi" value="1/C4H5N/c1-2-4-5-3-1/h1-5H"/>
<name convention="IUPAC">1H-Pyrrole</name>
<atomArray>
<atom id="a1" elementType="N" x3="-0.943696" y3="0.601593" z3="-0.345679"/>
<atom id="a2" elementType="C" x3="0.301228" y3="1.160558" z3="-0.046969"/>
<atom id="a3" elementType="C" x3="1.139821" y3="0.114597" z3="0.319871"/>
<atom id="a4" elementType="C" x3="0.397161" y3="-1.094376" z3="0.243506"/>
<atom id="a5" elementType="C" x3="-0.892900" y3="-0.783292" z3="-0.169695"/>
<atom id="a6" elementType="H" x3="0.516997" y3="2.225856" z3="-0.108373"/>
<atom id="a7" elementType="H" x3="2.181950" y3="0.201218" z3="0.614310"/>
<atom id="a8" elementType="H" x3="0.776258" y3="-2.087028" z3="0.469651"/>
<atom id="a9" elementType="H" x3="-1.739154" y3="-1.446590" z3="-0.339980"/>
<atom id="a10" elementType="H" x3="-1.737666" y3="1.107465" z3="-0.636643"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="1"/>
<bond atomRefs2="a5 a1" order="1"/>
<bond atomRefs2="a1 a10" order="1"/>
<bond atomRefs2="a2 a3" order="2"/>
<bond atomRefs2="a2 a6" order="1"/>
<bond atomRefs2="a3 a4" order="1"/>
<bond atomRefs2="a3 a7" order="1"/>
<bond atomRefs2="a4 a5" order="2"/>
<bond atomRefs2="a4 a8" order="1"/>
<bond atomRefs2="a5 a9" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">67.0892</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">67.0421992</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-23</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">130</scalar>
</property>
</propertyList>
</molecule>
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