data/molecules/butane.cml

0001 <?xml version="1.0"?>
0002 <molecule xmlns="http://www.xml-cml.org/schema/cml2/core" id="CS_butane">
0003  <formula concise=" C 4 H 10 "/>
0004  <identifier version="InChI/1">
0005   <basic>1/C4H10/c1-3-4-2/h3-4H2,1-2H3</basic>
0006  </identifier>
0007  <name convention="IUPAC">Butane</name>
0008  <atomArray>
0009   <atom id="a1" elementType="H" x3="2.305665" y3="0.032528" z3="1.571782"/>
0010   <atom id="a2" elementType="C" x3="1.836195" y3="-0.010684" z3="0.580832"/>
0011   <atom id="a3" elementType="H" x3="2.224138" y3="0.834450" z3="-0.003364"/>
0012   <atom id="a4" elementType="H" x3="2.184416" y3="-0.930635" z3="0.092569"/>
0013   <atom id="a5" elementType="C" x3="0.328443" y3="0.028758" z3="0.685087"/>
0014   <atom id="a6" elementType="H" x3="-0.030460" y3="-0.813387" z3="1.309697"/>
0015   <atom id="a7" elementType="H" x3="0.008972" y3="0.947950" z3="1.215352"/>
0016   <atom id="a8" elementType="C" x3="-0.328429" y3="-0.030103" z3="-0.684989"/>
0017   <atom id="a9" elementType="H" x3="0.031880" y3="0.810697" z3="-1.310614"/>
0018   <atom id="a10" elementType="H" x3="-0.010606" y3="-0.950402" z3="-1.214299"/>
0019   <atom id="a11" elementType="C" x3="-1.836109" y3="0.011872" z3="-0.580820"/>
0020   <atom id="a12" elementType="H" x3="-2.225448" y3="-0.832789" z3="0.003097"/>
0021   <atom id="a13" elementType="H" x3="-2.183085" y3="0.932306" z3="-0.092509"/>
0022   <atom id="a14" elementType="H" x3="-2.305567" y3="-0.030561" z3="-1.571826"/>
0023  </atomArray>
0024  <bondArray>
0025   <bond atomRefs2="a1 a2" order="1"/>
0026   <bond atomRefs2="a2 a3" order="1"/>
0027   <bond atomRefs2="a2 a4" order="1"/>
0028   <bond atomRefs2="a2 a5" order="1"/>
0029   <bond atomRefs2="a5 a6" order="1"/>
0030   <bond atomRefs2="a5 a7" order="1"/>
0031   <bond atomRefs2="a5 a8" order="1"/>
0032   <bond atomRefs2="a8 a9" order="1"/>
0033   <bond atomRefs2="a8 a10" order="1"/>
0034   <bond atomRefs2="a8 a11" order="1"/>
0035   <bond atomRefs2="a11 a12" order="1"/>
0036   <bond atomRefs2="a11 a13" order="1"/>
0037   <bond atomRefs2="a11 a14" order="1"/>
0038  </bondArray>
0039  <list>
0040   <propertyList>
0041    <property dictRef="cml:molwt" title="molecular weight">
0042     <scalar dataType="xsd:decimal" dictRef="cml:molwt" units="unit:g">58.1222</scalar>
0043    </property>
0044    <property dictRef="chemwt:exact_molwt" title="exact molecular weight">
0045     <scalar dataType="xsd:decimal" dictRef="chemwt:exact_molwt" units="unit:g">58.0782503</scalar>
0046    </property>
0047    <property dictRef="cml:mpt" title="melting point">
0048     <scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:mpt" units="unit:celsius">-138</scalar>
0049    </property>
0050    <property dictRef="cml:bpt" title="boiling point">
0051     <scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:bpt" units="unit:celsius">-1</scalar>
0052    </property>
0053   </propertyList>
0054  </list>
0055 </molecule>