/usr/share/avogadro/fragments/nitriles/acetonitrile.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 | <?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_acetonitrile">
<formula concise=" C 2 H 3 N 1 "/>
<identifier convention="iupac:inchi" value="1/C2H3N/c1-2-3/h1H3"/>
<name convention="IUPAC">Acetonitrile</name>
<atomArray>
<atom id="a1" elementType="C" x3="0.481819" y3="-0.007754" z3="0.000294"/>
<atom id="a2" elementType="C" x3="-0.958417" y3="0.015540" z3="-0.000488"/>
<atom id="a3" elementType="N" x3="-2.117664" y3="0.034192" z3="-0.001189"/>
<atom id="a4" elementType="H" x3="0.868235" y3="0.227984" z3="1.000613"/>
<atom id="a5" elementType="H" x3="0.877196" y3="0.731017" z3="-0.709212"/>
<atom id="a6" elementType="H" x3="0.848831" y3="-1.000979" z3="-0.290017"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="1"/>
<bond atomRefs2="a1 a4" order="1"/>
<bond atomRefs2="a1 a5" order="1"/>
<bond atomRefs2="a1 a6" order="1"/>
<bond atomRefs2="a2 a3" order="3"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">41.0519</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">41.0265491</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-48</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">81</scalar>
</property>
</propertyList>
</molecule>
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