/usr/share/avogadro/fragments/carboxylic_acids/isobutyric_acid.cml is in avogadro-data 1.0.3-1ubuntu4.
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 55 56 | <?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_isobutyric_acid">
<formula concise=" C 4 H 8 O 2 "/>
<identifier convention="iupac:inchi" value="1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)"/>
<name convention="IUPAC">Isobutyric acid</name>
<atomArray>
<atom id="a1" elementType="H" x3="2.234845" y3="-0.140602" z3="0.480292"/>
<atom id="a2" elementType="C" x3="1.524884" y3="-0.211084" z3="-0.354144"/>
<atom id="a3" elementType="H" x3="1.679635" y3="0.666359" z3="-0.996440"/>
<atom id="a4" elementType="H" x3="1.788182" y3="-1.099312" z3="-0.942492"/>
<atom id="a5" elementType="C" x3="0.097833" y3="-0.287668" z3="0.157891"/>
<atom id="a6" elementType="H" x3="0.003027" y3="-1.200672" z3="0.797733"/>
<atom id="a7" elementType="C" x3="-0.242880" y3="0.939227" z3="0.989298"/>
<atom id="a8" elementType="H" x3="0.438491" y3="1.032136" z3="1.845248"/>
<atom id="a9" elementType="H" x3="-0.157598" y3="1.862786" z3="0.401183"/>
<atom id="a10" elementType="H" x3="-1.265685" y3="0.891339" z3="1.386032"/>
<atom id="a11" elementType="C" x3="-0.898157" y3="-0.412928" z3="-0.988627"/>
<atom id="a12" elementType="O" x3="-0.740346" y3="-0.163919" z3="-2.163940"/>
<atom id="a13" elementType="O" x3="-2.160688" y3="-0.854333" z3="-0.767827"/>
<atom id="a14" elementType="H" x3="-2.301545" y3="-1.021329" z3="0.155792"/>
</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 a11" order="1"/>
<bond atomRefs2="a7 a8" order="1"/>
<bond atomRefs2="a7 a9" order="1"/>
<bond atomRefs2="a7 a10" order="1"/>
<bond atomRefs2="a11 a12" order="2"/>
<bond atomRefs2="a11 a13" order="1"/>
<bond atomRefs2="a13 a14" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">88.1051</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">88.0524295</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-47</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">154</scalar>
</property>
</propertyList>
</molecule>
|