/usr/share/avogadro/fragments/amides/acetamide.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_acetamide">
<formula concise=" C 2 H 5 N 1 O 1 "/>
<identifier convention="iupac:inchi" value="1/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)"/>
<name convention="IUPAC">Acetamide</name>
<atomArray>
<atom id="a1" elementType="C" x3="1.119876" y3="-0.113564" z3="-0.048934"/>
<atom id="a2" elementType="C" x3="-0.221489" y3="0.537421" z3="0.153904"/>
<atom id="a3" elementType="N" x3="-1.367026" y3="-0.236934" z3="-0.045703"/>
<atom id="a4" elementType="O" x3="-0.395826" y3="1.705369" z3="0.483916"/>
<atom id="a5" elementType="H" x3="1.938133" y3="0.594584" z3="0.137095"/>
<atom id="a6" elementType="H" x3="1.231877" y3="-0.484570" z3="-1.076445"/>
<atom id="a7" elementType="H" x3="1.257953" y3="-0.963725" z3="0.632390"/>
<atom id="a8" elementType="H" x3="-2.272053" y3="0.148085" z3="0.076222"/>
<atom id="a9" elementType="H" x3="-1.291446" y3="-1.186666" z3="-0.312445"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="1"/>
<bond atomRefs2="a2 a3" order="1"/>
<bond atomRefs2="a2 a4" order="2"/>
<bond atomRefs2="a1 a5" order="1"/>
<bond atomRefs2="a1 a6" order="1"/>
<bond atomRefs2="a1 a7" order="1"/>
<bond atomRefs2="a3 a8" order="1"/>
<bond atomRefs2="a3 a9" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">59.0672</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">59.0371138</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">80</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">221</scalar>
</property>
</propertyList>
</molecule>
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