data/molecules/ethanol.cml

0001 <?xml version="1.0"?>
0002 <molecule xmlns="http://www.xml-cml.org/schema/cml2/core" id="CS_ethanol">
0003  <formula concise=" C 2 H 6 O 1 "/>
0004  <identifier version="InChI/1">
0005   <basic>1/C2H6O/c1-2-3/h3H,2H2,1H3</basic>
0006  </identifier>
0007  <name convention="IUPAC">Ethanol</name>
0008  <atomArray>
0009   <atom id="a1" elementType="H" x3="1.626544" y3="-0.037693" z3="0.845612"/>
0010   <atom id="a2" elementType="C" x3="1.011200" y3="-0.045292" z3="-0.062605"/>
0011   <atom id="a3" elementType="H" x3="1.325261" y3="0.803088" z3="-0.684698"/>
0012   <atom id="a4" elementType="H" x3="1.250124" y3="-0.961175" z3="-0.618887"/>
0013   <atom id="a5" elementType="C" x3="-0.462076" y3="0.030628" z3="0.294699"/>
0014   <atom id="a6" elementType="H" x3="-0.758002" y3="-0.826323" z3="0.931560"/>
0015   <atom id="a7" elementType="H" x3="-0.682225" y3="0.953690" z3="0.866556"/>
0016   <atom id="a8" elementType="O" x3="-1.198129" y3="0.018094" z3="-0.907245"/>
0017   <atom id="a9" elementType="H" x3="-2.112696" y3="0.064982" z3="-0.664993"/>
0018  </atomArray>
0019  <bondArray>
0020   <bond atomRefs2="a1 a2" order="1"/>
0021   <bond atomRefs2="a2 a3" order="1"/>
0022   <bond atomRefs2="a2 a4" order="1"/>
0023   <bond atomRefs2="a2 a5" order="1"/>
0024   <bond atomRefs2="a5 a6" order="1"/>
0025   <bond atomRefs2="a5 a7" order="1"/>
0026   <bond atomRefs2="a5 a8" order="1"/>
0027   <bond atomRefs2="a8 a9" order="1"/>
0028  </bondArray>
0029  <list>
0030   <propertyList>
0031    <property dictRef="cml:molwt" title="molecular weight">
0032     <scalar dataType="xsd:decimal" dictRef="cml:molwt" units="unit:g">46.0684</scalar>
0033    </property>
0034    <property dictRef="chemwt:exact_molwt" title="exact molecular weight">
0035     <scalar dataType="xsd:decimal" dictRef="chemwt:exact_molwt" units="unit:g">46.0418648</scalar>
0036    </property>
0037    <property dictRef="cml:mpt" title="melting point">
0038     <scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:mpt" units="unit:celsius">-114</scalar>
0039    </property>
0040    <property dictRef="cml:bpt" title="boiling point">
0041     <scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:bpt" units="unit:celsius">78</scalar>
0042    </property>
0043   </propertyList>
0044  </list>
0045 </molecule>