/usr/share/avogadro/fragments/carboxylic_acids/D-tartaric_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 57 | <?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_2S_3S-2_3-dihydroxybutanedioic_acid">
<formula concise=" C 4 H 6 O 6 "/>
<identifier convention="iupac:inchi" value="1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1"/>
<name convention="IUPAC">(2S,3S)-2,3-Dihydroxybutanedioic acid</name>
<atomArray>
<atom id="a1" elementType="H" x3="-1.470636" y3="-0.595643" z3="0.187903"/>
<atom id="a2" elementType="C" x3="-0.419864" y3="-0.502040" z3="0.562607"/>
<atom id="a3" elementType="O" x3="-0.365434" y3="-0.695306" z3="1.961006"/>
<atom id="a4" elementType="H" x3="-0.909752" y3="-1.446567" z3="2.154931"/>
<atom id="a5" elementType="C" x3="0.107097" y3="0.941553" z3="0.299083"/>
<atom id="a6" elementType="H" x3="1.184028" y3="1.014201" z3="0.594897"/>
<atom id="a7" elementType="O" x3="-0.662318" y3="1.895849" z3="0.997759"/>
<atom id="a8" elementType="H" x3="-0.484325" y3="1.769943" z3="1.920677"/>
<atom id="a9" elementType="C" x3="-0.054846" y3="1.316911" z3="-1.180158"/>
<atom id="a10" elementType="O" x3="-0.873080" y3="0.911443" z3="-1.983798"/>
<atom id="a11" elementType="O" x3="0.840263" y3="2.222882" z3="-1.623901"/>
<atom id="a12" elementType="H" x3="0.680733" y3="2.422387" z3="-2.541278"/>
<atom id="a13" elementType="C" x3="0.449049" y3="-1.562204" z3="-0.125907"/>
<atom id="a14" elementType="O" x3="1.497568" y3="-1.440262" z3="-0.726844"/>
<atom id="a15" elementType="O" x3="-0.046045" y3="-2.817626" z3="-0.027079"/>
<atom id="a16" elementType="H" x3="0.527562" y3="-3.435520" z3="-0.469898"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="1"/>
<bond atomRefs2="a2 a3" order="1"/>
<bond atomRefs2="a2 a5" order="1"/>
<bond atomRefs2="a2 a13" order="1"/>
<bond atomRefs2="a3 a4" order="1"/>
<bond atomRefs2="a5 a6" order="1"/>
<bond atomRefs2="a5 a7" order="1"/>
<bond atomRefs2="a5 a9" order="1"/>
<bond atomRefs2="a7 a8" order="1"/>
<bond atomRefs2="a9 a10" order="2"/>
<bond atomRefs2="a9 a11" order="1"/>
<bond atomRefs2="a11 a12" order="1"/>
<bond atomRefs2="a13 a14" order="2"/>
<bond atomRefs2="a13 a15" order="1"/>
<bond atomRefs2="a15 a16" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">150.0868</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">150.0164379</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">173</scalar>
</property>
</propertyList>
</molecule>
|