/usr/share/doc/avogadro/examples/2_2_2-trifluoroethanol.cml is in avogadro 1.2.0-1+deb9u1.
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_2_2_2-trifluoroethanol">
<formula concise=" C 2 H 3 O 1 F 3 "/>
<identifier convention="iupac:inchi" value="1/C2H3F3O/c3-2(4,5)1-6/h6H,1H2"/>
<name convention="IUPAC">2,2,2-Trifluoroethanol</name>
<atomArray>
<atom id="a1" elementType="C" x3="-0.878015" y3="0.256868" z3="0.350970"/>
<atom id="a2" elementType="C" x3="0.395732" y3="-0.397122" z3="-0.293557"/>
<atom id="a3" elementType="F" x3="-1.973668" y3="-0.530468" z3="0.256637"/>
<atom id="a4" elementType="F" x3="-0.754889" y3="0.522325" z3="1.667765"/>
<atom id="a5" elementType="F" x3="-1.242532" y3="1.426143" z3="-0.214279"/>
<atom id="a6" elementType="H" x3="0.609445" y3="-1.357927" z3="0.210917"/>
<atom id="a7" elementType="O" x3="1.431936" y3="0.527464" z3="-0.112676"/>
<atom id="a8" elementType="H" x3="0.203485" y3="-0.595370" z3="-1.364542"/>
<atom id="a9" elementType="H" x3="2.208505" y3="0.148087" z3="-0.501236"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="1"/>
<bond atomRefs2="a1 a3" order="1"/>
<bond atomRefs2="a1 a4" order="1"/>
<bond atomRefs2="a1 a5" order="1"/>
<bond atomRefs2="a2 a6" order="1"/>
<bond atomRefs2="a2 a7" order="1"/>
<bond atomRefs2="a2 a8" order="1"/>
<bond atomRefs2="a7 a9" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">100.0398</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">100.0135994</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-45</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:bp" units="units:celsius">76</scalar>
</property>
</propertyList>
</molecule>
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