/usr/share/avogadro/fragments/ethers/dimethylether.cml is in avogadro-data 1.0.3-10.1.
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_methoxymethane">
<formula concise=" C 2 H 6 O 1 "/>
<identifier convention="iupac:inchi" value="1/C2H6O/c1-3-2/h1-2H3"/>
<name convention="IUPAC">Methoxymethane</name>
<atomArray>
<atom id="a1" elementType="H" x3="1.407615" y3="0.178091" z3="1.574760"/>
<atom id="a2" elementType="C" x3="1.040543" y3="0.050808" z3="0.553805"/>
<atom id="a3" elementType="H" x3="1.415167" y3="0.859936" z3="-0.084498"/>
<atom id="a4" elementType="H" x3="1.376652" y3="-0.911883" z3="0.150415"/>
<atom id="a5" elementType="O" x3="-0.356495" y3="0.100525" z3="0.700182"/>
<atom id="a6" elementType="C" x3="-1.065395" y3="-0.043728" z3="-0.504844"/>
<atom id="a7" elementType="H" x3="-0.834472" y3="0.758978" z3="-1.215360"/>
<atom id="a8" elementType="H" x3="-0.872928" y3="-1.012847" z3="-0.980486"/>
<atom id="a9" elementType="H" x3="-2.110687" y3="0.020120" z3="-0.193973"/>
</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="a6 a7" order="1"/>
<bond atomRefs2="a6 a8" order="1"/>
<bond atomRefs2="a6 a9" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">46.0684</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">46.0418648</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-141</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">-25</scalar>
</property>
</propertyList>
</molecule>
|