/usr/share/avogadro/fragments/alkynes/propyne.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 | <?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_propyne">
<formula concise=" C 3 H 4 "/>
<identifier convention="iupac:inchi" value="1/C3H4/c1-3-2/h1H,2H3"/>
<name convention="IUPAC">Propyne</name>
<atomArray>
<atom id="a1" elementType="C" x3="-0.479166" y3="-0.001224" z3="-0.113245"/>
<atom id="a2" elementType="C" x3="-1.638781" y3="-0.004287" z3="-0.386990"/>
<atom id="a3" elementType="C" x3="0.915058" y3="0.002412" z3="0.216097"/>
<atom id="a4" elementType="H" x3="-2.674224" y3="-0.007012" z3="-0.631428"/>
<atom id="a5" elementType="H" x3="1.063845" y3="0.271382" z3="1.270112"/>
<atom id="a6" elementType="H" x3="1.457897" y3="0.728104" z3="-0.403679"/>
<atom id="a7" elementType="H" x3="1.355372" y3="-0.989376" z3="0.049132"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="3"/>
<bond atomRefs2="a1 a3" order="1"/>
<bond atomRefs2="a2 a4" order="1"/>
<bond atomRefs2="a3 a5" order="1"/>
<bond atomRefs2="a3 a6" order="1"/>
<bond atomRefs2="a3 a7" order="1"/>
</bondArray>
<propertyList>
<property dictRef="cml:molwt" title="Molecular weight">
<scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">40.0639</scalar>
</property>
<property dictRef="cml:monoisotopicwt" title="Monoisotopic weight">
<scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">40.0313001</scalar>
</property>
<property dictRef="cml:mp" title="Melting point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-102</scalar>
</property>
<property dictRef="cml:bp" title="Boiling point">
<scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">-23</scalar>
</property>
</propertyList>
</molecule>
|