/usr/share/avogadro/fragments/nitriles/isobutyronitrile.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 | <?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_2-methylpropanenitrile">
<formula concise=" C 4 H 7 N 1 "/>
<identifier convention="iupac:inchi" value="1/C4H7N/c1-4(2)3-5/h4H,1-2H3"/>
<name convention="IUPAC">2-Methylpropanenitrile</name>
<atomArray>
<atom id="a1" elementType="C" x3="0.016662" y3="0.258849" z3="-0.389607"/>
<atom id="a2" elementType="C" x3="-1.283232" y3="-0.388018" z3="0.068475"/>
<atom id="a3" elementType="H" x3="0.021990" y3="0.331608" z3="-1.506019"/>
<atom id="a4" elementType="C" x3="1.223245" y3="-0.547987" z3="0.069937"/>
<atom id="a5" elementType="C" x3="0.103591" y3="1.621730" z3="0.118107"/>
<atom id="a6" elementType="H" x3="-1.331370" y3="-0.477638" z3="1.161778"/>
<atom id="a7" elementType="H" x3="-1.377354" y3="-1.399154" z3="-0.348786"/>
<atom id="a8" elementType="H" x3="2.165249" y3="-0.090478" z3="-0.257643"/>
<atom id="a9" elementType="H" x3="1.186317" y3="-1.564493" z3="-0.343238"/>
<atom id="a10" elementType="H" x3="1.261137" y3="-0.638722" z3="1.163547"/>
<atom id="a11" elementType="N" x3="0.172993" y3="2.706605" z3="0.519181"/>
<atom id="a12" elementType="H" x3="-2.159227" y3="0.187699" z3="-0.255732"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="1"/>
<bond atomRefs2="a1 a3" order="1"/>
<bond atomRefs2="a1 a4" order="1"/>
<bond atomRefs2="a1 a5" order="1"/>
<bond atomRefs2="a2 a6" order="1"/>
<bond atomRefs2="a2 a7" order="1"/>
<bond atomRefs2="a4 a8" order="1"/>
<bond atomRefs2="a4 a9" order="1"/>
<bond atomRefs2="a4 a10" order="1"/>
<bond atomRefs2="a5 a11" order="3"/>
<bond atomRefs2="a2 a12" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">69.1051</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">69.0578492</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-72</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">107</scalar>
</property>
</propertyList>
</molecule>
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