/usr/share/avogadro/fragments/carboxylic_acids/2_2-dichloroacetic_acid.cml is in avogadro-data 1.0.3-10.1.
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 | <?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-dichloroacetic_acid">
<formula concise=" C 2 H 2 O 2 Cl 2 "/>
<identifier convention="iupac:inchi" value="1/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)"/>
<name convention="IUPAC">2,2-Dichloroacetic acid</name>
<atomArray>
<atom id="a1" elementType="C" x3="0.781022" y3="-0.462740" z3="-0.107839"/>
<atom id="a2" elementType="C" x3="-0.454735" y3="0.341299" z3="0.209668"/>
<atom id="a3" elementType="O" x3="-0.713139" y3="0.955493" z3="1.224495"/>
<atom id="a4" elementType="Cl" x3="2.198071" y3="0.579654" z3="0.019623"/>
<atom id="a5" elementType="Cl" x3="0.952325" y3="-1.752073" z3="1.083794"/>
<atom id="a6" elementType="O" x3="-1.376148" y3="0.363446" z3="-0.780660"/>
<atom id="a7" elementType="H" x3="0.742826" y3="-0.908334" z3="-1.128704"/>
<atom id="a8" elementType="H" x3="-2.130222" y3="0.883255" z3="-0.520377"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="1"/>
<bond atomRefs2="a2 a3" order="2"/>
<bond atomRefs2="a1 a4" order="1"/>
<bond atomRefs2="a1 a5" order="1"/>
<bond atomRefs2="a2 a6" order="1"/>
<bond atomRefs2="a1 a7" order="1"/>
<bond atomRefs2="a6 a8" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">128.9421</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">127.9431847</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">10</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">194</scalar>
</property>
</propertyList>
</molecule>
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