/usr/share/avogadro/fragments/carboxylic_acids/D-lactic_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 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_R-2-hydroxypropanoic_acid">
<formula concise=" C 3 H 6 O 3 "/>
<identifier convention="iupac:inchi" value="1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1"/>
<name convention="IUPAC">(R)-2-Hydroxypropanoic acid</name>
<atomArray>
<atom id="a1" elementType="H" x3="2.082545" y3="-0.198236" z3="0.340473"/>
<atom id="a2" elementType="C" x3="1.302680" y3="-0.864759" z3="-0.048872"/>
<atom id="a3" elementType="H" x3="1.728892" y3="-1.426525" z3="-0.890345"/>
<atom id="a4" elementType="H" x3="1.059608" y3="-1.589009" z3="0.739962"/>
<atom id="a5" elementType="C" x3="0.080623" y3="-0.067709" z3="-0.489948"/>
<atom id="a6" elementType="H" x3="0.363419" y3="0.645692" z3="-1.304067"/>
<atom id="a7" elementType="C" x3="-0.491734" y3="0.766458" z3="0.664097"/>
<atom id="a8" elementType="O" x3="-0.041186" y3="0.978896" z3="1.772275"/>
<atom id="a9" elementType="O" x3="-1.664928" y3="1.384331" z3="0.382812"/>
<atom id="a10" elementType="H" x3="-1.967783" y3="1.872673" z3="1.142189"/>
<atom id="a11" elementType="O" x3="-0.867164" y3="-0.997327" z3="-0.966822"/>
<atom id="a12" elementType="H" x3="-1.584973" y3="-0.504484" z3="-1.341754"/>
</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="2"/>
<bond atomRefs2="a7 a9" order="1"/>
<bond atomRefs2="a9 a10" order="1"/>
<bond atomRefs2="a11 a12" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">90.0779</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">90.0316941</scalar>
</property>
</propertyList>
</molecule>
|