/usr/share/avogadro/fragments/ethers/dipropylether.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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 | <?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_1-propoxypropane">
<formula concise=" C 6 H 14 O 1 "/>
<identifier convention="iupac:inchi" value="1/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3"/>
<name convention="IUPAC">1-Propoxypropane</name>
<atomArray>
<atom id="a1" elementType="H" x3="3.886576" y3="0.258691" z3="2.373046"/>
<atom id="a2" elementType="C" x3="3.393680" y3="0.178150" z3="1.395930"/>
<atom id="a3" elementType="H" x3="3.727258" y3="1.030634" z3="0.789186"/>
<atom id="a4" elementType="H" x3="3.770618" y3="-0.733237" z3="0.912816"/>
<atom id="a5" elementType="C" x3="1.889405" y3="0.151360" z3="1.543856"/>
<atom id="a6" elementType="H" x3="1.584820" y3="-0.696565" z3="2.188828"/>
<atom id="a7" elementType="H" x3="1.541475" y3="1.062960" z3="2.068934"/>
<atom id="a8" elementType="C" x3="1.218695" y3="0.041537" z3="0.177133"/>
<atom id="a9" elementType="H" x3="1.491496" y3="0.897801" z3="-0.471568"/>
<atom id="a10" elementType="H" x3="1.533732" y3="-0.881670" z3="-0.349018"/>
<atom id="a11" elementType="O" x3="-0.182786" y3="0.023757" z3="0.401336"/>
<atom id="a12" elementType="C" x3="-0.936149" y3="-0.077228" z3="-0.797337"/>
<atom id="a13" elementType="H" x3="-0.707736" y3="0.776761" z3="-1.465886"/>
<atom id="a14" elementType="H" x3="-0.664386" y3="-1.002682" z3="-1.343289"/>
<atom id="a15" elementType="C" x3="-2.410074" y3="-0.085990" z3="-0.400543"/>
<atom id="a16" elementType="H" x3="-2.615811" y3="-0.928567" z3="0.289014"/>
<atom id="a17" elementType="H" x3="-2.658654" y3="0.831014" z3="0.169619"/>
<atom id="a18" elementType="C" x3="-3.288699" y3="-0.190727" z3="-1.626250"/>
<atom id="a19" elementType="H" x3="-3.131275" y3="0.652168" z3="-2.312463"/>
<atom id="a20" elementType="H" x3="-3.090706" y3="-1.111872" z3="-2.190515"/>
<atom id="a21" elementType="H" x3="-4.351477" y3="-0.196294" z3="-1.352829"/>
</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="a12 a13" order="1"/>
<bond atomRefs2="a12 a14" order="1"/>
<bond atomRefs2="a12 a15" order="1"/>
<bond atomRefs2="a15 a16" order="1"/>
<bond atomRefs2="a15 a17" order="1"/>
<bond atomRefs2="a15 a18" order="1"/>
<bond atomRefs2="a18 a19" order="1"/>
<bond atomRefs2="a18 a20" order="1"/>
<bond atomRefs2="a18 a21" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">102.1748</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">102.1044651</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-123</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">89</scalar>
</property>
</propertyList>
</molecule>
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