data/molecules/propane.cml

0001 <?xml version="1.0"?>
0002 <molecule xmlns="http://www.xml-cml.org/schema/cml2/core" id="CS_propane">
0003  <formula concise=" C 3 H 8 "/>
0004  <identifier version="InChI/1">
0005   <basic>1/C3H8/c1-3-2/h3H2,1-2H3</basic>
0006  </identifier>
0007  <name convention="IUPAC">Propane</name>
0008  <atomArray>
0009   <atom id="a1" elementType="H" x3="1.899888" y3="-0.122054" z3="1.085334"/>
0010   <atom id="a2" elementType="C" x3="1.255016" y3="-0.064188" z3="0.199363"/>
0011   <atom id="a3" elementType="H" x3="1.556942" y3="0.825326" z3="-0.369401"/>
0012   <atom id="a4" elementType="H" x3="1.475813" y3="-0.939742" z3="-0.425536"/>
0013   <atom id="a5" elementType="C" x3="-0.206595" y3="-0.009366" z3="0.583463"/>
0014   <atom id="a6" elementType="H" x3="-0.470814" y3="-0.900172" z3="1.186581"/>
0015   <atom id="a7" elementType="H" x3="-0.389866" y3="0.860845" z3="1.243977"/>
0016   <atom id="a8" elementType="C" x3="-1.101463" y3="0.071268" z3="-0.632844"/>
0017   <atom id="a9" elementType="H" x3="-0.888184" y3="0.965926" z3="-1.232829"/>
0018   <atom id="a10" elementType="H" x3="-0.970055" y3="-0.799104" z3="-1.289367"/>
0019   <atom id="a11" elementType="H" x3="-2.160680" y3="0.111260" z3="-0.348741"/>
0020  </atomArray>
0021  <bondArray>
0022   <bond atomRefs2="a1 a2" order="1"/>
0023   <bond atomRefs2="a2 a3" order="1"/>
0024   <bond atomRefs2="a2 a4" order="1"/>
0025   <bond atomRefs2="a2 a5" order="1"/>
0026   <bond atomRefs2="a5 a6" order="1"/>
0027   <bond atomRefs2="a5 a7" order="1"/>
0028   <bond atomRefs2="a5 a8" order="1"/>
0029   <bond atomRefs2="a8 a9" order="1"/>
0030   <bond atomRefs2="a8 a10" order="1"/>
0031   <bond atomRefs2="a8 a11" order="1"/>
0032  </bondArray>
0033  <list>
0034   <propertyList>
0035    <property dictRef="cml:molwt" title="molecular weight">
0036     <scalar dataType="xsd:decimal" dictRef="cml:molwt" units="unit:g">44.0956</scalar>
0037    </property>
0038    <property dictRef="chemwt:exact_molwt" title="exact molecular weight">
0039     <scalar dataType="xsd:decimal" dictRef="chemwt:exact_molwt" units="unit:g">44.0626003</scalar>
0040    </property>
0041    <property dictRef="cml:mpt" title="melting point">
0042     <scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:mpt" units="unit:celsius">-188</scalar>
0043    </property>
0044    <property dictRef="cml:bpt" title="boiling point">
0045     <scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:bpt" units="unit:celsius">-42</scalar>
0046    </property>
0047   </propertyList>
0048  </list>
0049 </molecule>