/usr/share/avogadro/fragments/alkanes/hexane.cml is in avogadro-data 1.2.0-3.
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 | <?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_hexane">
<formula concise=" C 6 H 14 "/>
<identifier convention="iupac:inchi" value="1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3"/>
<name convention="IUPAC">Hexane</name>
<atomArray>
<atom id="a1" elementType="H" x3="3.665157" y3="-0.345840" z3="1.672756"/>
<atom id="a2" elementType="C" x3="3.056718" y3="-0.276527" z3="0.762125"/>
<atom id="a3" elementType="H" x3="3.415129" y3="0.591682" z3="0.193118"/>
<atom id="a4" elementType="H" x3="3.266171" y3="-1.169791" z3="0.158659"/>
<atom id="a5" elementType="C" x3="1.585853" y3="-0.158726" z3="1.091933"/>
<atom id="a6" elementType="H" x3="1.262556" y3="-1.029856" z3="1.695949"/>
<atom id="a7" elementType="H" x3="1.411604" y3="0.728001" z3="1.733504"/>
<atom id="a8" elementType="C" x3="0.738973" y3="-0.060149" z3="-0.166787"/>
<atom id="a9" elementType="H" x3="1.062782" y3="0.810393" z3="-0.772233"/>
<atom id="a10" elementType="H" x3="0.912033" y3="-0.947720" z3="-0.808251"/>
<atom id="a11" elementType="C" x3="-0.739005" y3="0.059697" z3="0.166867"/>
<atom id="a12" elementType="H" x3="-1.062709" y3="-0.810740" z3="0.772487"/>
<atom id="a13" elementType="H" x3="-0.912213" y3="0.947504" z3="0.808017"/>
<atom id="a14" elementType="C" x3="-1.585929" y3="0.157482" z3="-1.091883"/>
<atom id="a15" elementType="H" x3="-1.261387" y3="1.026911" z3="-1.697699"/>
<atom id="a16" elementType="H" x3="-1.413222" y3="-0.730677" z3="-1.731847"/>
<atom id="a17" elementType="C" x3="-3.056576" y3="0.278006" z3="-0.762086"/>
<atom id="a18" elementType="H" x3="-3.416754" y3="-0.590118" z3="-0.194096"/>
<atom id="a19" elementType="H" x3="-3.264425" y3="1.171129" z3="-0.157800"/>
<atom id="a20" elementType="H" x3="-3.664764" y3="0.349342" z3="-1.672737"/>
</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 a8" order="1"/>
<bond atomRefs2="a8 a9" order="1"/>
<bond atomRefs2="a8 a10" order="1"/>
<bond atomRefs2="a8 a11" order="1"/>
<bond atomRefs2="a11 a12" order="1"/>
<bond atomRefs2="a11 a13" order="1"/>
<bond atomRefs2="a11 a14" order="1"/>
<bond atomRefs2="a14 a15" order="1"/>
<bond atomRefs2="a14 a16" order="1"/>
<bond atomRefs2="a14 a17" order="1"/>
<bond atomRefs2="a17 a18" order="1"/>
<bond atomRefs2="a17 a19" order="1"/>
<bond atomRefs2="a17 a20" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">86.1754</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">86.1095504</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-95</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">68</scalar>
</property>
</propertyList>
</molecule>
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