/usr/share/avogadro/fragments/carbohydrates/d-glyceraldehyde.cml is in avogadro-data 1.0.3-5.
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_d-glyceraldehyde">
<formula concise=" C 3 H 6 O 3 "/>
<identifier convention="iupac:inchi" value="1/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1"/>
<name convention="IUPAC">(2R)-2,3-Dihydroxypropanal</name>
<atomArray>
<atom id="a1" elementType="C" x3="-0.477016" y3="1.557137" z3="0.270210"/>
<atom id="a2" elementType="C" x3="0.424194" y3="0.331357" z3="0.144146"/>
<atom id="a3" elementType="C" x3="-0.466125" y3="-0.935267" z3="0.172519"/>
<atom id="a4" elementType="O" x3="1.271396" y3="0.340017" z3="-0.975830"/>
<atom id="a5" elementType="O" x3="0.250080" y3="-2.094122" z3="0.486865"/>
<atom id="a6" elementType="O" x3="-0.727108" y3="2.290929" z3="-0.655989"/>
<atom id="a7" elementType="H" x3="-0.910451" y3="1.739421" z3="1.266362"/>
<atom id="a8" elementType="H" x3="1.156509" y3="0.324640" z3="0.985306"/>
<atom id="a9" elementType="H" x3="-1.004487" y3="-1.060041" z3="-0.787987"/>
<atom id="a10" elementType="H" x3="-1.215774" y3="-0.874713" z3="0.980545"/>
<atom id="a11" elementType="H" x3="0.747459" y3="0.558144" z3="-1.737850"/>
<atom id="a12" elementType="H" x3="0.951322" y3="-2.177503" z3="-0.148296"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="1"/>
<bond atomRefs2="a2 a3" order="1"/>
<bond atomRefs2="a2 a4" order="1"/>
<bond atomRefs2="a3 a5" order="1"/>
<bond atomRefs2="a1 a6" order="2"/>
<bond atomRefs2="a1 a7" order="1"/>
<bond atomRefs2="a2 a8" order="1"/>
<bond atomRefs2="a3 a9" order="1"/>
<bond atomRefs2="a3 a10" order="1"/>
<bond atomRefs2="a4 a11" order="1"/>
<bond atomRefs2="a5 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>
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