/usr/share/avogadro/fragments/nitriles/butyronitrile.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_butanenitrile">
<formula concise=" C 4 H 7 N 1 "/>
<identifier convention="iupac:inchi" value="1/C4H7N/c1-2-3-4-5/h2-3H2,1H3"/>
<name convention="IUPAC">Butanenitrile</name>
<atomArray>
<atom id="a1" elementType="C" x3="0.355226" y3="0.441873" z3="-0.194570"/>
<atom id="a2" elementType="C" x3="-0.973350" y3="-0.223845" z3="0.144107"/>
<atom id="a3" elementType="C" x3="-2.090140" y3="0.653638" z3="-0.139033"/>
<atom id="a4" elementType="N" x3="-2.986358" y3="1.353184" z3="-0.364789"/>
<atom id="a5" elementType="H" x3="0.371532" y3="0.736330" z3="-1.262293"/>
<atom id="a6" elementType="C" x3="1.511569" y3="-0.485069" z3="0.105408"/>
<atom id="a7" elementType="H" x3="0.464983" y3="1.384138" z3="0.377371"/>
<atom id="a8" elementType="H" x3="-1.011142" y3="-0.509205" z3="1.215180"/>
<atom id="a9" elementType="H" x3="-1.105129" y3="-1.160742" z3="-0.434595"/>
<atom id="a10" elementType="H" x3="2.470915" y3="-0.010875" z3="-0.137880"/>
<atom id="a11" elementType="H" x3="1.448352" y3="-1.414689" z3="-0.475846"/>
<atom id="a12" elementType="H" x3="1.543541" y3="-0.764737" z3="1.166941"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="1"/>
<bond atomRefs2="a2 a3" order="1"/>
<bond atomRefs2="a3 a4" order="3"/>
<bond atomRefs2="a1 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="a6 a10" order="1"/>
<bond atomRefs2="a6 a11" order="1"/>
<bond atomRefs2="a6 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">-112</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">116</scalar>
</property>
</propertyList>
</molecule>
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