/usr/share/avogadro/fragments/amines/diethylamine.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_N-ethylethanamine">
<formula concise=" C 4 H 11 N 1 "/>
<identifier convention="iupac:inchi" value="1/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3"/>
<name convention="IUPAC">N-Ethylethanamine</name>
<atomArray>
<atom id="a1" elementType="C" x3="1.049475" y3="0.747098" z3="-0.358383"/>
<atom id="a2" elementType="N" x3="0.095098" y3="-0.326317" z3="0.017053"/>
<atom id="a3" elementType="C" x3="-1.322228" y3="0.065112" z3="-0.187933"/>
<atom id="a4" elementType="C" x3="2.472377" y3="0.351948" z3="-0.018537"/>
<atom id="a5" elementType="H" x3="0.797180" y3="1.717551" z3="0.123474"/>
<atom id="a6" elementType="H" x3="0.942963" y3="0.909464" z3="-1.449439"/>
<atom id="a7" elementType="H" x3="0.240277" y3="-0.593323" z3="0.968911"/>
<atom id="a8" elementType="H" x3="-1.560493" y3="1.038941" z3="0.294265"/>
<atom id="a9" elementType="C" x3="-2.261482" y3="-1.010161" z3="0.319800"/>
<atom id="a10" elementType="H" x3="-1.462570" y3="0.219263" z3="-1.276349"/>
<atom id="a11" elementType="H" x3="2.619908" y3="0.223200" z3="1.062706"/>
<atom id="a12" elementType="H" x3="3.176711" y3="1.124982" z3="-0.352594"/>
<atom id="a13" elementType="H" x3="2.766750" y3="-0.588999" z3="-0.502278"/>
<atom id="a14" elementType="H" x3="-2.076380" y3="-1.980739" z3="-0.159514"/>
<atom id="a15" elementType="H" x3="-3.305033" y3="-0.738301" z3="0.114041"/>
<atom id="a16" elementType="H" x3="-2.172551" y3="-1.159715" z3="1.404777"/>
</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="1"/>
<bond atomRefs2="a3 a8" order="1"/>
<bond atomRefs2="a3 a9" order="1"/>
<bond atomRefs2="a3 a10" order="1"/>
<bond atomRefs2="a4 a11" order="1"/>
<bond atomRefs2="a4 a12" order="1"/>
<bond atomRefs2="a4 a13" order="1"/>
<bond atomRefs2="a9 a14" order="1"/>
<bond atomRefs2="a9 a15" order="1"/>
<bond atomRefs2="a9 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">-49</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">55</scalar>
</property>
</propertyList>
</molecule>
|