/usr/share/avogadro/fragments/carbohydrates/d-sorbose.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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 | <?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_d-sorbose">
<formula concise=" C 6 H 12 O 6 "/>
<identifier convention="iupac:inchi" value="1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m1/s1"/>
<name convention="IUPAC">(3R,4S,5R)-1,3,4,5,6-Pentahydroxyhexan-2-one</name>
<atomArray>
<atom id="a1" elementType="C" x3="-0.745637" y3="-0.467789" z3="-0.042824"/>
<atom id="a2" elementType="C" x3="-2.127194" y3="0.019403" z3="0.421921"/>
<atom id="a3" elementType="C" x3="-3.229318" y3="-1.031486" z3="0.417300"/>
<atom id="a4" elementType="H" x3="-0.863262" y3="-0.776858" z3="-1.112977"/>
<atom id="a5" elementType="O" x3="-0.437799" y3="-1.611947" z3="0.722545"/>
<atom id="a6" elementType="C" x3="0.367195" y3="0.621167" z3="0.024433"/>
<atom id="a7" elementType="O" x3="-2.330854" y3="1.169594" z3="0.761238"/>
<atom id="a8" elementType="O" x3="-4.526963" y3="-0.517346" z3="0.342867"/>
<atom id="a9" elementType="H" x3="-3.106090" y3="-1.676582" z3="1.311043"/>
<atom id="a10" elementType="H" x3="-3.161640" y3="-1.675610" z3="-0.477475"/>
<atom id="a11" elementType="C" x3="1.670337" y3="0.071987" z3="-0.626864"/>
<atom id="a12" elementType="O" x3="0.695100" y3="0.992350" z3="1.344825"/>
<atom id="a13" elementType="H" x3="0.028357" y3="1.520986" z3="-0.544858"/>
<atom id="a14" elementType="H" x3="1.432079" y3="-0.337476" z3="-1.637679"/>
<atom id="a15" elementType="C" x3="2.736549" y3="1.185270" z3="-0.732741"/>
<atom id="a16" elementType="O" x3="2.125708" y3="-1.079556" z3="0.052359"/>
<atom id="a17" elementType="O" x3="3.954470" y3="0.740909" z3="-1.257724"/>
<atom id="a18" elementType="H" x3="3.026522" y3="1.582409" z3="0.257313"/>
<atom id="a19" elementType="H" x3="2.335296" y3="2.024880" z3="-1.332981"/>
<atom id="a20" elementType="H" x3="3.779071" y3="0.333413" z3="-2.097072"/>
<atom id="a21" elementType="H" x3="2.599459" y3="-0.787283" z3="0.823531"/>
<atom id="a22" elementType="H" x3="-4.628409" y3="0.128634" z3="1.031813"/>
<atom id="a23" elementType="H" x3="0.504379" y3="-1.759108" z3="0.610764"/>
<atom id="a24" elementType="H" x3="-0.097354" y3="1.330041" z3="1.741244"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="1"/>
<bond atomRefs2="a2 a3" order="1"/>
<bond atomRefs2="a1 a4" order="1"/>
<bond atomRefs2="a1 a5" order="1"/>
<bond atomRefs2="a1 a6" order="1"/>
<bond atomRefs2="a2 a7" order="2"/>
<bond atomRefs2="a3 a8" order="1"/>
<bond atomRefs2="a3 a9" order="1"/>
<bond atomRefs2="a3 a10" order="1"/>
<bond atomRefs2="a6 a11" order="1"/>
<bond atomRefs2="a6 a12" order="1"/>
<bond atomRefs2="a6 a13" order="1"/>
<bond atomRefs2="a11 a14" order="1"/>
<bond atomRefs2="a11 a15" order="1"/>
<bond atomRefs2="a11 a16" order="1"/>
<bond atomRefs2="a15 a17" order="1"/>
<bond atomRefs2="a15 a18" order="1"/>
<bond atomRefs2="a15 a19" order="1"/>
<bond atomRefs2="a17 a20" order="1"/>
<bond atomRefs2="a16 a21" order="1"/>
<bond atomRefs2="a8 a22" order="1"/>
<bond atomRefs2="a5 a23" order="1"/>
<bond atomRefs2="a12 a24" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">180.1559</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">180.0633881</scalar>
</property>
</propertyList>
</molecule>
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