data/molecules/methanol.cml

0001 <?xml version="1.0"?>
0002 <molecule xmlns="http://www.xml-cml.org/schema/cml2/core" id="CS_methanol">
0003  <formula concise=" C 1 H 4 O 1 "/>
0004  <identifier version="InChI/1">
0005   <basic>1/CH4O/c1-2/h2H,1H3</basic>
0006  </identifier>
0007  <name convention="IUPAC">Methanol</name>
0008  <atomArray>
0009   <atom id="a1" elementType="H" x3="0.847537" y3="0.034736" z3="1.034527"/>
0010   <atom id="a2" elementType="C" x3="0.350482" y3="0.006745" z3="0.060835"/>
0011   <atom id="a3" elementType="H" x3="0.635075" y3="0.892764" z3="-0.520065"/>
0012   <atom id="a4" elementType="H" x3="0.662936" y3="-0.893380" z3="-0.482833"/>
0013   <atom id="a5" elementType="O" x3="-1.010835" y3="-0.008234" z3="0.364387"/>
0014   <atom id="a6" elementType="H" x3="-1.485195" y3="-0.032631" z3="-0.456852"/>
0015  </atomArray>
0016  <bondArray>
0017   <bond atomRefs2="a1 a2" order="1"/>
0018   <bond atomRefs2="a2 a3" order="1"/>
0019   <bond atomRefs2="a2 a4" order="1"/>
0020   <bond atomRefs2="a2 a5" order="1"/>
0021   <bond atomRefs2="a5 a6" order="1"/>
0022  </bondArray>
0023  <list>
0024   <propertyList>
0025    <property dictRef="cml:molwt" title="molecular weight">
0026     <scalar dataType="xsd:decimal" dictRef="cml:molwt" units="unit:g">32.0419</scalar>
0027    </property>
0028    <property dictRef="chemwt:exact_molwt" title="exact molecular weight">
0029     <scalar dataType="xsd:decimal" dictRef="chemwt:exact_molwt" units="unit:g">32.0262147</scalar>
0030    </property>
0031    <property dictRef="cml:mpt" title="melting point">
0032     <scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:mpt" units="unit:celsius">-98</scalar>
0033    </property>
0034    <property dictRef="cml:bpt" title="boiling point">
0035     <scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:bpt" units="unit:celsius">64</scalar>
0036    </property>
0037   </propertyList>
0038  </list>
0039 </molecule>