/usr/share/avogadro/fragments/amines/tert-butylamine.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 | <?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_2-methylpropan-2-amine">
<formula concise=" C 4 H 11 N 1 "/>
<identifier convention="iupac:inchi" value="1/C4H11N/c1-4(2,3)5/h5H2,1-3H3"/>
<name convention="IUPAC">2-Methylpropan-2-amine</name>
<atomArray>
<atom id="a1" elementType="C" x3="-0.009248" y3="0.109157" z3="0.101837"/>
<atom id="a2" elementType="C" x3="1.227672" y3="-0.409701" z3="-0.642341"/>
<atom id="a3" elementType="C" x3="-0.631148" y3="-1.035405" z3="0.905743"/>
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<atom id="a5" elementType="N" x3="0.334172" y3="1.220669" z3="1.043627"/>
<atom id="a6" elementType="H" x3="1.703333" y3="0.377673" z3="-1.243013"/>
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<atom id="a14" elementType="H" x3="-0.614942" y3="1.441173" z3="-1.530199"/>
<atom id="a15" elementType="H" x3="0.736460" y3="1.975872" z3="0.529030"/>
<atom id="a16" elementType="H" x3="0.994436" y3="0.890539" z3="1.715963"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="1"/>
<bond atomRefs2="a1 a3" order="1"/>
<bond atomRefs2="a1 a4" order="1"/>
<bond atomRefs2="a1 a5" order="1"/>
<bond atomRefs2="a2 a6" order="1"/>
<bond atomRefs2="a2 a7" order="1"/>
<bond atomRefs2="a2 a8" order="1"/>
<bond atomRefs2="a3 a9" order="1"/>
<bond atomRefs2="a3 a10" order="1"/>
<bond atomRefs2="a3 a11" order="1"/>
<bond atomRefs2="a4 a12" order="1"/>
<bond atomRefs2="a4 a13" order="1"/>
<bond atomRefs2="a4 a14" order="1"/>
<bond atomRefs2="a5 a15" order="1"/>
<bond atomRefs2="a5 a16" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">73.1368</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">73.0891494</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-67</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">45</scalar>
</property>
</propertyList>
</molecule>
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