/usr/share/avogadro/fragments/nitriles/propionitrile.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 | <?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_propanenitrile">
<formula concise=" C 3 H 5 N 1 "/>
<identifier convention="iupac:inchi" value="1/C3H5N/c1-2-3-4/h2H2,1H3"/>
<name convention="IUPAC">Propanenitrile</name>
<atomArray>
<atom id="a1" elementType="C" x3="0.991079" y3="0.173134" z3="-0.046845"/>
<atom id="a2" elementType="C" x3="-0.352314" y3="-0.505742" z3="0.124194"/>
<atom id="a3" elementType="C" x3="-1.446594" y3="0.418510" z3="-0.093822"/>
<atom id="a4" elementType="N" x3="-2.323125" y3="1.156550" z3="-0.268131"/>
<atom id="a5" elementType="H" x3="1.116456" y3="0.583786" z3="-1.057021"/>
<atom id="a6" elementType="H" x3="1.807058" y3="-0.541351" z3="0.121727"/>
<atom id="a7" elementType="H" x3="1.125350" y3="0.999812" z3="0.662670"/>
<atom id="a8" elementType="H" x3="-0.454586" y3="-0.933729" z3="1.141731"/>
<atom id="a9" elementType="H" x3="-0.463324" y3="-1.350971" z3="-0.584503"/>
</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"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">55.0785</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">55.0421992</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-93</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">97</scalar>
</property>
</propertyList>
</molecule>
|