<?xml version="1.0" encoding="UTF-8"?>
<_StorageUnit time="Thu Jan 25 14:36:51 2007" release="1.1.a2" 
 packageName="ccp.molecule.ChemComp" root="project" originator="CCPN Python XmlIO">
 
<parent>
  <key1 tag="molType">other</key1>
  <key2 tag="ccpCode">F3F</key2>
</parent>

<NonStdChemComp _ID="_1" molType="other" ccpCode="F3F" cifCode="F3F">
  <name>S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-(PHENYLETHYNYL)FURAN-2-CARBOTHIOATE</name>
  <ChemAtomSysName _ID="_2" atomSubType="1" namingSystem="PDB" atomName="CAA">
    <sysName>CAA</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_3" atomSubType="1" namingSystem="MSD" atomName="CAA">
    <sysName>CAA</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_4" atomSubType="1" namingSystem="PDB" atomName="CAB">
    <sysName>CAB</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_5" atomSubType="1" namingSystem="MSD" atomName="CAB">
    <sysName>CAB</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_6" atomSubType="1" namingSystem="PDB" atomName="CAC">
    <sysName>CAC</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_7" atomSubType="1" namingSystem="MSD" atomName="CAC">
    <sysName>CAC</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_8" atomSubType="1" namingSystem="PDB" atomName="CAD">
    <sysName>CAD</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_9" atomSubType="1" namingSystem="MSD" atomName="CAD">
    <sysName>CAD</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_10" atomSubType="1" namingSystem="PDB" atomName="CAE">
    <sysName>CAE</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_11" atomSubType="1" namingSystem="MSD" atomName="CAE">
    <sysName>CAE</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_12" atomSubType="1" namingSystem="PDB" atomName="CAF">
    <sysName>CAF</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_13" atomSubType="1" namingSystem="MSD" atomName="CAF">
    <sysName>CAF</sysName>
  </ChemAtomSysName>
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    <sysName>CAG</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_15" atomSubType="1" namingSystem="MSD" atomName="CAG">
    <sysName>CAG</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_16" atomSubType="1" namingSystem="PDB" atomName="CAH">
    <sysName>CAH</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_17" atomSubType="1" namingSystem="MSD" atomName="CAH">
    <sysName>CAH</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_18" atomSubType="1" namingSystem="PDB" atomName="CAI">
    <sysName>CAI</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_19" atomSubType="1" namingSystem="MSD" atomName="CAI">
    <sysName>CAI</sysName>
  </ChemAtomSysName>
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    <sysName>CAJ</sysName>
  </ChemAtomSysName>
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    <sysName>CAJ</sysName>
  </ChemAtomSysName>
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    <sysName>CAK</sysName>
  </ChemAtomSysName>
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    <sysName>CAK</sysName>
  </ChemAtomSysName>
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    <sysName>CAL</sysName>
  </ChemAtomSysName>
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    <sysName>CAL</sysName>
  </ChemAtomSysName>
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    <sysName>CAN</sysName>
  </ChemAtomSysName>
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    <sysName>CAN</sysName>
  </ChemAtomSysName>
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    <sysName>CAP</sysName>
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    <sysName>CAS</sysName>
  </ChemAtomSysName>
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    <sysName>CAU</sysName>
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    <sysName>CAU</sysName>
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    <sysName>FAV</sysName>
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    <sysName>FAV</sysName>
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    <sysName>FAW</sysName>
  </ChemAtomSysName>
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    <sysName>FAW</sysName>
  </ChemAtomSysName>
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    <sysName>FAX</sysName>
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    <sysName>FAX</sysName>
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    <sysName>HAC</sysName>
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    <sysName>HAD</sysName>
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    <sysName>HAE</sysName>
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    <sysName>HAJ</sysName>
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    <sysName>HAK</sysName>
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    <sysName>HAT</sysName>
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  </ChemBond>
  <ChemBond _ID="_129" bondType="single">
    <chemAtoms _IDREF="_128"/>
    <chemAtoms _IDREF="_133"/>
  </ChemBond>
  <ChemBond _ID="_102" bondType="aromatic">
    <chemAtoms _IDREF="_100"/>
    <chemAtoms _IDREF="_134"/>
  </ChemBond>
  <ChemBond _ID="_109" bondType="single">
    <chemAtoms _IDREF="_106"/>
    <chemAtoms _IDREF="_136"/>
  </ChemBond>
  <ChemCompVar _ID="_72" isDefaultVar="true" formalCharge="0" isParamagnetic="false" isAromatic="true" linking="none">
    <descriptor>neutral</descriptor>
    <stereoSmiles>FC(F)(F)c1[nH]c(SC(=O)c2oc(cc2)C#Cc3ccccc3)nn1</stereoSmiles>
    <chemAtoms _IDREF="_110"/>
    <chemAtoms _IDREF="_134"/>
    <chemAtoms _IDREF="_106"/>
    <chemAtoms _IDREF="_114"/>
    <chemAtoms _IDREF="_97"/>
    <chemAtoms _IDREF="_94"/>
    <chemAtoms _IDREF="_91"/>
    <chemAtoms _IDREF="_89"/>
    <chemAtoms _IDREF="_103"/>
    <chemAtoms _IDREF="_133"/>
    <chemAtoms _IDREF="_100"/>
    <chemAtoms _IDREF="_76"/>
    <chemAtoms _IDREF="_73"/>
    <chemAtoms _IDREF="_68"/>
    <chemAtoms _IDREF="_87"/>
    <chemAtoms _IDREF="_85"/>
    <chemAtoms _IDREF="_82"/>
    <chemAtoms _IDREF="_79"/>
    <chemAtoms _IDREF="_120"/>
    <chemAtoms _IDREF="_136"/>
    <chemAtoms _IDREF="_118"/>
    <chemAtoms _IDREF="_119"/>
    <chemAtoms _IDREF="_135"/>
    <chemAtoms _IDREF="_126"/>
    <chemAtoms _IDREF="_127"/>
    <chemAtoms _IDREF="_121"/>
    <chemAtoms _IDREF="_122"/>
    <chemAtoms _IDREF="_123"/>
    <chemAtoms _IDREF="_124"/>
    <chemAtoms _IDREF="_125"/>
    <chemAtoms _IDREF="_128"/>
    <chemAtoms _IDREF="_132"/>
    <chemAtoms _IDREF="_130"/>
  </ChemCompVar>
</NonStdChemComp>

</_StorageUnit>
<!--End of Memops Data-->

