/usr/share/avogadro/fragments/amides/ethyl_carbamate.cml is in avogadro-data 1.0.3-5.
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 | <?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_ethyl_carbamate">
<formula concise=" C 3 H 7 N 1 O 2 "/>
<identifier convention="iupac:inchi" value="1/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)"/>
<name convention="IUPAC">Ethyl carbamate</name>
<atomArray>
<atom id="a1" elementType="N" x3="0.554498" y3="2.438901" z3="0.725432"/>
<atom id="a2" elementType="C" x3="-0.358261" y3="1.413016" z3="0.506545"/>
<atom id="a3" elementType="O" x3="0.274616" y3="0.287973" z3="0.059554"/>
<atom id="a4" elementType="C" x3="-0.545062" y3="-0.852746" z3="-0.209012"/>
<atom id="a5" elementType="C" x3="0.388536" y3="-1.948537" z3="-0.685164"/>
<atom id="a6" elementType="O" x3="-1.566624" y3="1.500159" z3="0.687953"/>
<atom id="a7" elementType="H" x3="1.523447" y3="2.317944" z3="0.563342"/>
<atom id="a8" elementType="H" x3="0.228677" y3="3.314297" z3="1.052462"/>
<atom id="a9" elementType="H" x3="-1.298726" y3="-0.594665" z3="-0.976416"/>
<atom id="a10" elementType="H" x3="-1.084951" y3="-1.145583" z3="0.710931"/>
<atom id="a11" elementType="H" x3="1.140996" y3="-2.208885" z3="0.070849"/>
<atom id="a12" elementType="H" x3="0.928061" y3="-1.664813" z3="-1.598367"/>
<atom id="a13" elementType="H" x3="-0.185207" y3="-2.857062" z3="-0.908110"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="1"/>
<bond atomRefs2="a2 a3" order="1"/>
<bond atomRefs2="a3 a4" order="1"/>
<bond atomRefs2="a4 a5" order="1"/>
<bond atomRefs2="a2 a6" order="2"/>
<bond atomRefs2="a1 a7" order="1"/>
<bond atomRefs2="a1 a8" order="1"/>
<bond atomRefs2="a4 a9" order="1"/>
<bond atomRefs2="a4 a10" order="1"/>
<bond atomRefs2="a5 a11" order="1"/>
<bond atomRefs2="a5 a12" order="1"/>
<bond atomRefs2="a5 a13" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">89.0932</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">89.0476785</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">49</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">183</scalar>
</property>
</propertyList>
</molecule>
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