/usr/share/avogadro/fragments/heteroaromatics/1H-pyrazole.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 | <?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-pyrazole">
<formula concise=" C 3 H 4 N 2 "/>
<identifier convention="iupac:inchi" value="1/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)"/>
<name convention="IUPAC">1H-Pyrazole</name>
<atomArray>
<atom id="a1" elementType="C" x3="0.856616" y3="0.556332" z3="-0.034507"/>
<atom id="a2" elementType="C" x3="0.592051" y3="-0.812005" z3="0.008601"/>
<atom id="a3" elementType="C" x3="-0.819099" y3="-0.954406" z3="0.044480"/>
<atom id="a4" elementType="H" x3="1.814280" y3="1.074416" z3="-0.069976"/>
<atom id="a5" elementType="H" x3="1.322490" y3="-1.615980" z3="0.013421"/>
<atom id="a6" elementType="H" x3="-1.416955" y3="-1.863048" z3="0.082953"/>
<atom id="a7" elementType="N" x3="-0.383811" y3="1.184140" z3="-0.023543"/>
<atom id="a8" elementType="N" x3="-1.389408" y3="0.279643" z3="0.023875"/>
<atom id="a9" elementType="H" x3="-0.576164" y3="2.150909" z3="-0.045304"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="2"/>
<bond atomRefs2="a2 a3" order="1"/>
<bond atomRefs2="a1 a4" order="1"/>
<bond atomRefs2="a2 a5" order="1"/>
<bond atomRefs2="a3 a6" order="1"/>
<bond atomRefs2="a1 a7" order="1"/>
<bond atomRefs2="a7 a8" order="1"/>
<bond atomRefs2="a8 a3" order="2"/>
<bond atomRefs2="a7 a9" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">68.0773</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">68.0374481</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">69</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">187</scalar>
</property>
</propertyList>
</molecule>
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