data/molecules/methane.cml

0001 <?xml version="1.0"?>
0002 <molecule xmlns="http://www.xml-cml.org/schema/cml2/core" id="CS_methane">
0003  <formula concise=" C 1 H 4 "/>
0004  <identifier version="InChI/1">
0005   <basic>1/CH4/h1H4</basic>
0006  </identifier>
0007  <name convention="IUPAC">Methane</name>
0008  <atomArray>
0009   <atom id="a1" elementType="H" x3="0.528809" y3="0.161048" z3="0.935955"/>
0010   <atom id="a2" elementType="C" x3="0.000014" y3="0.000046" z3="0.000035"/>
0011   <atom id="a3" elementType="H" x3="0.205136" y3="0.824021" z3="-0.678591"/>
0012   <atom id="a4" elementType="H" x3="0.334551" y3="-0.931400" z3="-0.449551"/>
0013   <atom id="a5" elementType="H" x3="-1.068510" y3="-0.053715" z3="0.192152"/>
0014  </atomArray>
0015  <bondArray>
0016   <bond atomRefs2="a1 a2" order="1"/>
0017   <bond atomRefs2="a2 a3" order="1"/>
0018   <bond atomRefs2="a2 a4" order="1"/>
0019   <bond atomRefs2="a2 a5" order="1"/>
0020  </bondArray>
0021  <list>
0022   <propertyList>
0023    <property dictRef="cml:molwt" title="molecular weight">
0024     <scalar dataType="xsd:decimal" dictRef="cml:molwt" units="unit:g">16.0425</scalar>
0025    </property>
0026    <property dictRef="chemwt:exact_molwt" title="exact molecular weight">
0027     <scalar dataType="xsd:decimal" dictRef="chemwt:exact_molwt" units="unit:g">16.0313001</scalar>
0028    </property>
0029    <property dictRef="cml:mpt" title="melting point">
0030     <scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:mpt" units="unit:celsius">-183</scalar>
0031    </property>
0032    <property dictRef="cml:bpt" title="boiling point">
0033     <scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:bpt" units="unit:celsius">-161</scalar>
0034    </property>
0035   </propertyList>
0036  </list>
0037 </molecule>