/usr/share/avogadro/fragments/heteroaromatics/isonicotinamide.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 53 54 55 56 | <?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_pyridine-4-carboxamide">
<formula concise=" C 6 H 6 N 2 O 1 "/>
<identifier convention="iupac:inchi" value="1/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)"/>
<name convention="IUPAC">Pyridine-4-carboxamide</name>
<atomArray>
<atom id="a1" elementType="C" x3="1.358404" y3="1.447433" z3="-0.927821"/>
<atom id="a2" elementType="C" x3="0.080937" y3="1.214120" z3="-0.418631"/>
<atom id="a3" elementType="C" x3="-0.149936" y3="0.038447" z3="0.291967"/>
<atom id="a4" elementType="C" x3="0.895534" y3="-0.867006" z3="0.479706"/>
<atom id="a5" elementType="C" x3="2.151115" y3="-0.574074" z3="-0.058526"/>
<atom id="a6" elementType="N" x3="2.370288" y3="0.567447" z3="-0.749957"/>
<atom id="a7" elementType="C" x3="-1.506577" y3="-0.217135" z3="0.861337"/>
<atom id="a8" elementType="N" x3="-2.461078" y3="-0.775284" z3="0.005932"/>
<atom id="a9" elementType="O" x3="-1.841813" y3="0.022213" z3="2.013991"/>
<atom id="a10" elementType="H" x3="1.593547" y3="2.357698" z3="-1.489096"/>
<atom id="a11" elementType="H" x3="-0.723796" y3="1.943643" z3="-0.560622"/>
<atom id="a12" elementType="H" x3="0.750150" y3="-1.788463" z3="1.051041"/>
<atom id="a13" elementType="H" x3="3.024333" y3="-1.232485" z3="0.048221"/>
<atom id="a14" elementType="H" x3="-2.211229" y3="-1.046091" z3="-0.912119"/>
<atom id="a15" elementType="H" x3="-3.329880" y3="-1.090465" z3="0.364575"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="1"/>
<bond atomRefs2="a2 a3" order="2"/>
<bond atomRefs2="a3 a4" order="1"/>
<bond atomRefs2="a4 a5" order="2"/>
<bond atomRefs2="a5 a6" order="1"/>
<bond atomRefs2="a1 a6" order="2"/>
<bond atomRefs2="a3 a7" order="1"/>
<bond atomRefs2="a7 a8" order="1"/>
<bond atomRefs2="a7 a9" order="2"/>
<bond atomRefs2="a1 a10" order="1"/>
<bond atomRefs2="a2 a11" order="1"/>
<bond atomRefs2="a4 a12" order="1"/>
<bond atomRefs2="a5 a13" order="1"/>
<bond atomRefs2="a8 a14" order="1"/>
<bond atomRefs2="a8 a15" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">122.1246</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">122.0480128</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">156</scalar>
</property>
</propertyList>
</molecule>
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