/usr/share/avogadro/fragments/carboxylic_acids/L-ascorbic_acid.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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 | <?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_2R-2-1S-1_2-dihydroxyethyl-4_5-dihydroxyfuran-3-one">
<formula concise=" C 6 H 8 O 6 "/>
<identifier convention="iupac:inchi" value="1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2/t2-,5+/m0/s1"/>
<name convention="IUPAC">(2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-dihydroxyfuran-3-one</name>
<atomArray>
<atom id="a1" elementType="H" x3="0.361737" y3="-1.639717" z3="-0.445948"/>
<atom id="a2" elementType="C" x3="0.000047" y3="-0.610023" z3="-0.224398"/>
<atom id="a3" elementType="O" x3="0.254280" y3="-0.429884" z3="1.196142"/>
<atom id="a4" elementType="C" x3="-0.956429" y3="-0.191235" z3="1.793813"/>
<atom id="a5" elementType="O" x3="-0.725654" y3="-0.024946" z3="3.097171"/>
<atom id="a6" elementType="H" x3="-1.559483" y3="0.172934" z3="3.510129"/>
<atom id="a7" elementType="C" x3="-2.038912" y3="-0.237681" z3="0.959139"/>
<atom id="a8" elementType="C" x3="-1.536178" y3="-0.506244" z3="-0.401564"/>
<atom id="a9" elementType="O" x3="-2.153955" y3="-0.623861" z3="-1.435437"/>
<atom id="a10" elementType="O" x3="-3.336978" y3="-0.117351" z3="1.373471"/>
<atom id="a11" elementType="H" x3="-3.792643" y3="0.291992" z3="0.647853"/>
<atom id="a12" elementType="C" x3="0.775329" y3="0.415174" z3="-1.076033"/>
<atom id="a13" elementType="H" x3="0.502203" y3="0.224350" z3="-2.145175"/>
<atom id="a14" elementType="O" x3="0.341383" y3="1.705992" z3="-0.700874"/>
<atom id="a15" elementType="H" x3="0.745810" y3="2.310808" z3="-1.308293"/>
<atom id="a16" elementType="C" x3="2.311008" y3="0.280399" z3="-0.892314"/>
<atom id="a17" elementType="H" x3="2.838223" y3="1.144029" z3="-1.337503"/>
<atom id="a18" elementType="H" x3="2.589509" y3="0.234533" z3="0.177984"/>
<atom id="a19" elementType="O" x3="2.839190" y3="-0.801651" z3="-1.605721"/>
<atom id="a20" elementType="H" x3="2.541513" y3="-1.597618" z3="-1.182442"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="1"/>
<bond atomRefs2="a2 a3" order="1"/>
<bond atomRefs2="a2 a12" order="1"/>
<bond atomRefs2="a2 a8" order="1"/>
<bond atomRefs2="a3 a4" order="1"/>
<bond atomRefs2="a4 a5" order="1"/>
<bond atomRefs2="a4 a7" order="2"/>
<bond atomRefs2="a5 a6" order="1"/>
<bond atomRefs2="a7 a8" order="1"/>
<bond atomRefs2="a7 a10" order="1"/>
<bond atomRefs2="a8 a9" order="2"/>
<bond atomRefs2="a10 a11" order="1"/>
<bond atomRefs2="a12 a13" order="1"/>
<bond atomRefs2="a12 a14" order="1"/>
<bond atomRefs2="a12 a16" order="1"/>
<bond atomRefs2="a14 a15" order="1"/>
<bond atomRefs2="a16 a17" order="1"/>
<bond atomRefs2="a16 a18" order="1"/>
<bond atomRefs2="a16 a19" order="1"/>
<bond atomRefs2="a19 a20" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">176.1241</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">176.0320880</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<!-- decomposition -->
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">193</scalar>
</property>
</propertyList>
</molecule>
|