/usr/share/doc/avogadro/examples/ethanol.cml is in avogadro 1.1.1-0ubuntu7.
This file is owned by root:root, with mode 0o644.
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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_ethanol">
<formula concise=" C 2 H 6 O 1 "/>
<identifier convention="iupac:inchi" value="1/C2H6O/c1-2-3/h3H,2H2,1H3"/>
<name convention="IUPAC">Ethanol</name>
<atomArray>
<atom id="a1" elementType="H" x3="1.626544" y3="-0.037693" z3="0.845612"/>
<atom id="a2" elementType="C" x3="1.011200" y3="-0.045292" z3="-0.062605"/>
<atom id="a3" elementType="H" x3="1.325261" y3="0.803088" z3="-0.684698"/>
<atom id="a4" elementType="H" x3="1.250124" y3="-0.961175" z3="-0.618887"/>
<atom id="a5" elementType="C" x3="-0.462076" y3="0.030628" z3="0.294699"/>
<atom id="a6" elementType="H" x3="-0.758002" y3="-0.826323" z3="0.931560"/>
<atom id="a7" elementType="H" x3="-0.682225" y3="0.953690" z3="0.866556"/>
<atom id="a8" elementType="O" x3="-1.198129" y3="0.018094" z3="-0.907245"/>
<atom id="a9" elementType="H" x3="-2.112696" y3="0.064982" z3="-0.664993"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="1"/>
<bond atomRefs2="a2 a3" order="1"/>
<bond atomRefs2="a2 a4" order="1"/>
<bond atomRefs2="a2 a5" order="1"/>
<bond atomRefs2="a5 a6" order="1"/>
<bond atomRefs2="a5 a7" order="1"/>
<bond atomRefs2="a5 a8" order="1"/>
<bond atomRefs2="a8 a9" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">46.0684</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">46.0418648</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-114</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">78</scalar>
</property>
</propertyList>
</molecule>
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