[Cdk-commits] CVS: cdk/src/data/cml molAndspect.cml,NONE,1.1

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Update of /cvsroot/cdk/cdk/src/data/cml
In directory sc8-pr-cvs1.sourceforge.net:/tmp/cvs-serv26618

Added Files:
	molAndspect.cml 
Log Message:
Added CMLSpect file

--- NEW FILE: molAndspect.cml ---
<cml xmlns="http://www.xmlcml.org/schema">
  <molecule title="10(E)-beta-Santalic acid"
  id="nmrshiftdb10027668">
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      formalCharge="0" hydrogenCount="0" />
      <atom id="a2" elementType="C" x2="8.0227" y2="0.45"
      formalCharge="0" hydrogenCount="0" />
      <atom id="a3" elementType="C" x2="8.7372" y2="0.8625"
      formalCharge="0" hydrogenCount="0" />
      <atom id="a4" elementType="C" x2="9.4516" y2="-0.375"
      formalCharge="0" hydrogenCount="0" />
      <atom id="a5" elementType="C" x2="5.3405" y2="2.7156"
      formalCharge="0" hydrogenCount="0" />
      <atom id="a6" elementType="C" x2="5.3275" y2="1.4526"
      formalCharge="0" hydrogenCount="0" />
      <atom id="a7" elementType="C" x2="4.8295" y2="0.8052"
      formalCharge="0" hydrogenCount="0" />
      <atom id="a8" elementType="C" x2="3.7754" y2="0.5466"
      formalCharge="0" hydrogenCount="0" />
      <atom id="a9" elementType="C" x2="3.9889" y2="1.3435"
      formalCharge="0" hydrogenCount="0" />
      <atom id="a10" elementType="C" x2="6.3437" y2="0.7312"
      formalCharge="0" hydrogenCount="0" />
      <atom id="a11" elementType="C" x2="6.7562" y2="0.0168"
      formalCharge="0" hydrogenCount="0" />
      <atom id="a12" elementType="C" x2="5.3663" y2="0.3495"
      formalCharge="0" hydrogenCount="0" />
      <atom id="a13" elementType="C" x2="5.7788" y2="-0.3649"
      formalCharge="0" hydrogenCount="0" />
      <atom id="a14" elementType="C" x2="9.4516" y2="0.45"
      formalCharge="0" hydrogenCount="0" />
      <atom id="a15" elementType="C" x2="10.2485" y2="0.6635"
      formalCharge="0" hydrogenCount="0" />
      <atom id="a16" elementType="O" x2="11.0454" y2="0.45"
      formalCharge="0" hydrogenCount="0" />
      <atom id="a17" elementType="O" x2="10.2485" y2="1.4885"
      formalCharge="0" hydrogenCount="0" />
    </atomArray>
    <bondArray>
      <bond id="b1" atomRefs2="a10 a1" order="S" />
      <bond id="b2" atomRefs2="a1 a2" order="S" />
      <bond id="b3" atomRefs2="a3 a14" order="D" />
      <bond id="b4" atomRefs2="a14 a4" order="S" />
      <bond id="b5" atomRefs2="a6 a5" order="S" />
      <bond id="b6" atomRefs2="a12 a7" order="S">
        <scalar dictRef="mdl:stereo" dataType="xsd:string">
        W</scalar>
      </bond>
      <bond id="b7" atomRefs2="a8 a7" order="S">
        <scalar dictRef="mdl:stereo" dataType="xsd:string">
        W</scalar>
      </bond>
      <bond id="b8" atomRefs2="a5 a7" order="S">
        <scalar dictRef="mdl:stereo" dataType="xsd:string">
        W</scalar>
      </bond>
      <bond id="b9" atomRefs2="a12 a10" order="S" />
      <bond id="b10" atomRefs2="a6 a10" order="S" />
      <bond id="b11" atomRefs2="a8 a9" order="S" />
      <bond id="b12" atomRefs2="a9 a6" order="S" />
      <bond id="b13" atomRefs2="a10 a11" order="S" />
      <bond id="b14" atomRefs2="a12 a13" order="D" />
      <bond id="b15" atomRefs2="a14 a15" order="S" />
      <bond id="b16" atomRefs2="a15 a16" order="S" />
      <bond id="b17" atomRefs2="a15 a17" order="D" />
      <bond id="b18" atomRefs2="a2 a3" order="S" />
    </bondArray>
  </molecule>
  <spectrum id="nmrshiftdb30121629"
  moleculeRef="nmrshiftdb10027668" type="13C">
    <peakList>
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        <atom id="a15" />
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    </peakList>
  </spectrum>
  <spectrum id="nmrshiftdb30121628"
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  </spectrum>
</cml>