data/molecules/thiophene.cml

0001 <?xml version="1.0"?>
0002 <molecule xmlns="http://www.xml-cml.org/schema/cml2/core" id="CS_thiophene">
0003  <formula concise=" C 4 H 4 S 1 "/>
0004  <identifier version="InChI/1">
0005   <basic>1/C4H4S/c1-2-4-5-3-1/h1-4H</basic>
0006  </identifier>
0007  <name convention="IUPAC">Thiophene</name>
0008  <atomArray>
0009   <atom id="a1" elementType="C" x3="1.126214" y3="0.765886" z3="0.000000"/>
0010   <atom id="a2" elementType="C" x3="0.819345" y3="-0.564955" z3="0.000000"/>
0011   <atom id="a3" elementType="C" x3="-0.598383" y3="-0.795127" z3="0.000000"/>
0012   <atom id="a4" elementType="C" x3="-1.310706" y3="0.370165" z3="0.000000"/>
0013   <atom id="a5" elementType="S" x3="-0.285330" y3="1.757144" z3="0.000000"/>
0014   <atom id="a6" elementType="H" x3="2.130424" y3="1.185837" z3="0.000000"/>
0015   <atom id="a7" elementType="H" x3="1.548377" y3="-1.375303" z3="0.000000"/>
0016   <atom id="a8" elementType="H" x3="-1.033768" y3="-1.794407" z3="0.000000"/>
0017   <atom id="a9" elementType="H" x3="-2.396173" y3="0.450760" z3="0.000000"/>
0018  </atomArray>
0019  <bondArray>
0020   <bond atomRefs2="a1 a2" order="2"/>
0021   <bond atomRefs2="a2 a3" order="1"/>
0022   <bond atomRefs2="a3 a4" order="2"/>
0023   <bond atomRefs2="a4 a5" order="1"/>
0024   <bond atomRefs2="a5 a1" order="1"/>
0025   <bond atomRefs2="a1 a6" order="1"/>
0026   <bond atomRefs2="a2 a7" order="1"/>
0027   <bond atomRefs2="a3 a8" order="1"/>
0028   <bond atomRefs2="a4 a9" order="1"/>
0029  </bondArray>
0030  <list>
0031   <propertyList>
0032    <property dictRef="cml:molwt" title="molecular weight">
0033     <scalar dataType="xsd:decimal" dictRef="cml:molwt" units="unit:g">84.1396</scalar>
0034    </property>
0035    <property dictRef="chemwt:exact_molwt" title="exact molecular weight">
0036     <scalar dataType="xsd:decimal" dictRef="chemwt:exact_molwt" units="unit:g">84.0033711</scalar>
0037    </property>
0038    <property dictRef="cml:mpt" title="melting point">
0039     <scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:mpt" units="unit:celsius">-38</scalar>
0040    </property>
0041    <property dictRef="cml:bpt" title="boiling point">
0042     <scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:bpt" units="unit:celsius">84</scalar>
0043    </property>
0044   </propertyList>
0045  </list>
0046 </molecule>