data/molecules/ethane.cml

0001 <?xml version="1.0"?>
0002 <molecule xmlns="http://www.xml-cml.org/schema/cml2/core" id="CS_ethane">
0003  <formula concise=" C 2 H 6 "/>
0004  <identifier version="InChI/1">
0005   <basic>1/C2H6/c1-2/h1-2H3</basic>
0006  </identifier>
0007  <name convention="IUPAC">Ethane</name>
0008  <atomArray>
0009   <atom id="a1" elementType="H" x3="1.185080" y3="-0.003838" z3="0.987524"/>
0010   <atom id="a2" elementType="C" x3="0.751621" y3="-0.022441" z3="-0.020839"/>
0011   <atom id="a3" elementType="H" x3="1.166929" y3="0.833015" z3="-0.569312"/>
0012   <atom id="a4" elementType="H" x3="1.115519" y3="-0.932892" z3="-0.514525"/>
0013   <atom id="a5" elementType="C" x3="-0.751587" y3="0.022496" z3="0.020891"/>
0014   <atom id="a6" elementType="H" x3="-1.166882" y3="-0.833372" z3="0.568699"/>
0015   <atom id="a7" elementType="H" x3="-1.115691" y3="0.932608" z3="0.515082"/>
0016   <atom id="a8" elementType="H" x3="-1.184988" y3="0.004424" z3="-0.987522"/>
0017  </atomArray>
0018  <bondArray>
0019   <bond atomRefs2="a1 a2" order="1"/>
0020   <bond atomRefs2="a2 a3" order="1"/>
0021   <bond atomRefs2="a2 a4" order="1"/>
0022   <bond atomRefs2="a2 a5" order="1"/>
0023   <bond atomRefs2="a5 a6" order="1"/>
0024   <bond atomRefs2="a5 a7" order="1"/>
0025   <bond atomRefs2="a5 a8" order="1"/>
0026  </bondArray>
0027  <list>
0028   <propertyList>
0029    <property dictRef="cml:molwt" title="molecular weight">
0030     <scalar dataType="xsd:decimal" dictRef="cml:molwt" units="unit:g">30.0690</scalar>
0031    </property>
0032    <property dictRef="chemwt:exact_molwt" title="exact molecular weight">
0033     <scalar dataType="xsd:decimal" dictRef="chemwt:exact_molwt" units="unit:g">30.0469502</scalar>
0034    </property>
0035    <property dictRef="cml:mpt" title="melting point">
0036     <scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:mpt" units="unit:celsius">-172</scalar>
0037    </property>
0038    <property dictRef="cml:bpt" title="boiling point">
0039     <scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:bpt" units="unit:celsius">-88</scalar>
0040    </property>
0041   </propertyList>
0042  </list>
0043 </molecule>