<?xml version="1.0" encoding="UTF-8"?>
<_StorageUnit time="Wed Aug  8 14:00:24 2007" release="1.1.a3" 
 packageName="ccp.molecule.ChemComp" root="project" originator="CCPN Python XmlIO">
 
<parent>
  <key1 tag="molType">other</key1>
  <key2 tag="ccpCode">HNT</key2>
</parent>

<NonStdChemComp _ID="_1" molType="other" ccpCode="HNT" cifCode="HNT">
  <name>[(3R)-7-NITRO-1,2,3,4-TETRAHYDROISOQUINOLIN-3-YL]METHANOL</name>
  <ChemAtomSysName _ID="_2" atomSubType="1" namingSystem="PDB" atomName="1H1">
    <sysName>1H1</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_3" atomSubType="1" namingSystem="MSD" atomName="1H1">
    <sysName>1H1</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_4" atomSubType="1" namingSystem="PDB" atomName="1H22">
    <sysName>1H22</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_5" atomSubType="1" namingSystem="MSD" atomName="1H22">
    <sysName>1H22</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_6" atomSubType="1" namingSystem="PDB" atomName="1H4">
    <sysName>1H4</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_7" atomSubType="1" namingSystem="MSD" atomName="1H4">
    <sysName>1H4</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_8" atomSubType="1" namingSystem="PDB" atomName="2H1">
    <sysName>2H1</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_9" atomSubType="1" namingSystem="MSD" atomName="2H1">
    <sysName>2H1</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_10" atomSubType="1" namingSystem="PDB" atomName="2H22">
    <sysName>2H22</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_11" atomSubType="1" namingSystem="MSD" atomName="2H22">
    <sysName>2H22</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_12" atomSubType="1" namingSystem="PDB" atomName="2H4">
    <sysName>2H4</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_13" atomSubType="1" namingSystem="MSD" atomName="2H4">
    <sysName>2H4</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_14" atomSubType="1" namingSystem="PDB" atomName="C1">
    <sysName>C1</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_15" atomSubType="1" namingSystem="MSD" atomName="C1">
    <sysName>C1</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_16" atomSubType="1" namingSystem="PDB" atomName="C2">
    <sysName>C2</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_17" atomSubType="1" namingSystem="MSD" atomName="C2">
    <sysName>C2</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_18" atomSubType="1" namingSystem="PDB" atomName="C22">
    <sysName>C22</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_19" atomSubType="1" namingSystem="MSD" atomName="C22">
    <sysName>C22</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_20" atomSubType="1" namingSystem="PDB" atomName="C4">
    <sysName>C4</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_21" atomSubType="1" namingSystem="MSD" atomName="C4">
    <sysName>C4</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_22" atomSubType="1" namingSystem="PDB" atomName="C4A">
    <sysName>C4A</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_23" atomSubType="1" namingSystem="MSD" atomName="C4A">
    <sysName>C4A</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_24" atomSubType="1" namingSystem="PDB" atomName="C5">
    <sysName>C5</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_25" atomSubType="1" namingSystem="MSD" atomName="C5">
    <sysName>C5</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_26" atomSubType="1" namingSystem="PDB" atomName="C6">
    <sysName>C6</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_27" atomSubType="1" namingSystem="MSD" atomName="C6">
    <sysName>C6</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_28" atomSubType="1" namingSystem="PDB" atomName="C7">
    <sysName>C7</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_29" atomSubType="1" namingSystem="MSD" atomName="C7">
    <sysName>C7</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_30" atomSubType="1" namingSystem="PDB" atomName="C8">
    <sysName>C8</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_31" atomSubType="1" namingSystem="MSD" atomName="C8">
    <sysName>C8</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_32" atomSubType="1" namingSystem="PDB" atomName="C8A">
    <sysName>C8A</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_33" atomSubType="1" namingSystem="MSD" atomName="C8A">
    <sysName>C8A</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_34" atomSubType="1" namingSystem="PDB" atomName="H2">
    <sysName>H2</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_35" atomSubType="1" namingSystem="MSD" atomName="H2">
    <sysName>H2</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_36" atomSubType="1" namingSystem="PDB" atomName="H22">
    <sysName>H22</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_37" atomSubType="1" namingSystem="MSD" atomName="H22">
    <sysName>H22</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_38" atomSubType="1" namingSystem="PDB" atomName="H41">
    <sysName>H41</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_39" atomSubType="1" namingSystem="MSD" atomName="H41">
    <sysName>H41</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_40" atomSubType="1" namingSystem="PDB" atomName="H5">
    <sysName>H5</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_41" atomSubType="1" namingSystem="MSD" atomName="H5">
    <sysName>H5</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_42" atomSubType="1" namingSystem="PDB" atomName="H7">
    <sysName>H7</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_43" atomSubType="1" namingSystem="MSD" atomName="H7">
    <sysName>H7</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_44" atomSubType="1" namingSystem="PDB" atomName="H8">
    <sysName>H8</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_45" atomSubType="1" namingSystem="MSD" atomName="H8">
    <sysName>H8</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_46" atomSubType="1" namingSystem="PDB" atomName="N1">
    <sysName>N1</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_47" atomSubType="1" namingSystem="MSD" atomName="N1">
    <sysName>N1</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_48" atomSubType="1" namingSystem="PDB" atomName="N41">
    <sysName>N41</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_49" atomSubType="1" namingSystem="MSD" atomName="N41">
    <sysName>N41</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_50" atomSubType="1" namingSystem="PDB" atomName="O2">
    <sysName>O2</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_51" atomSubType="1" namingSystem="MSD" atomName="O2">
    <sysName>O2</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_52" atomSubType="1" namingSystem="PDB" atomName="O22">
    <sysName>O22</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_53" atomSubType="1" namingSystem="MSD" atomName="O22">
    <sysName>O22</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_54" atomSubType="1" namingSystem="PDB" atomName="O3">
    <sysName>O3</sysName>
  </ChemAtomSysName>
  <ChemAtomSysName _ID="_55" atomSubType="1" namingSystem="MSD" atomName="O3">
    <sysName>O3</sysName>
  </ChemAtomSysName>
  <ChemAtom _ID="_56" waterExchangeable="false" subType="1" elementSymbol="H" name="1H1">
    <chemBonds _IDREF="_57"/>
    <chemCompVars _IDREF="_58"/>
  </ChemAtom>
  <ChemAtom _ID="_59" waterExchangeable="false" subType="1" elementSymbol="H" name="1H22">
    <chemBonds _IDREF="_60"/>
    <chemCompVars _IDREF="_58"/>
  </ChemAtom>
  <ChemAtom _ID="_61" waterExchangeable="false" subType="1" elementSymbol="H" name="1H4">
    <chemBonds _IDREF="_62"/>
    <chemCompVars _IDREF="_58"/>
  </ChemAtom>
  <ChemAtom _ID="_63" waterExchangeable="false" subType="1" elementSymbol="H" name="2H1">
    <chemBonds _IDREF="_64"/>
    <chemCompVars _IDREF="_58"/>
  </ChemAtom>
  <ChemAtom _ID="_65" waterExchangeable="false" subType="1" elementSymbol="H" name="2H22">
    <chemBonds _IDREF="_66"/>
    <chemCompVars _IDREF="_58"/>
  </ChemAtom>
  <ChemAtom _ID="_67" waterExchangeable="false" subType="1" elementSymbol="H" name="2H4">
    <chemBonds _IDREF="_68"/>
    <chemCompVars _IDREF="_58"/>
  </ChemAtom>
  <ChemAtom _ID="_69" waterExchangeable="false" subType="1" elementSymbol="C" name="C1">
    <chemBonds _IDREF="_57"/>
    <chemBonds _IDREF="_64"/>
    <chemBonds _IDREF="_70"/>
    <chemBonds _IDREF="_71"/>
    <chemCompVars _IDREF="_58"/>
  </ChemAtom>
  <ChemAtom _ID="_72" waterExchangeable="false" subType="1" chirality="R" elementSymbol="C" name="C2">
    <chemBonds _IDREF="_70"/>
    <chemBonds _IDREF="_73"/>
    <chemBonds _IDREF="_74"/>
    <chemBonds _IDREF="_75"/>
    <chemCompVars _IDREF="_58"/>
  </ChemAtom>
  <ChemAtom _ID="_76" waterExchangeable="false" subType="1" elementSymbol="C" name="C22">
    <chemBonds _IDREF="_73"/>
    <chemBonds _IDREF="_60"/>
    <chemBonds _IDREF="_66"/>
    <chemBonds _IDREF="_77"/>
    <chemCompVars _IDREF="_58"/>
  </ChemAtom>
  <ChemAtom _ID="_78" waterExchangeable="false" subType="1" elementSymbol="C" name="C4">
    <chemBonds _IDREF="_62"/>
    <chemBonds _IDREF="_68"/>
    <chemBonds _IDREF="_79"/>
    <chemBonds _IDREF="_80"/>
    <chemCompVars _IDREF="_58"/>
  </ChemAtom>
  <ChemAtom _ID="_81" waterExchangeable="false" subType="1" elementSymbol="C" name="C4A">
    <chemBonds _IDREF="_79"/>
    <chemBonds _IDREF="_82"/>
    <chemBonds _IDREF="_83"/>
    <chemCompVars _IDREF="_58"/>
  </ChemAtom>
  <ChemAtom _ID="_84" waterExchangeable="false" subType="1" elementSymbol="C" name="C5">
    <chemBonds _IDREF="_82"/>
    <chemBonds _IDREF="_85"/>
    <chemBonds _IDREF="_86"/>
    <chemCompVars _IDREF="_58"/>
  </ChemAtom>
  <ChemAtom _ID="_87" waterExchangeable="false" subType="1" elementSymbol="C" name="C6">
    <chemBonds _IDREF="_85"/>
    <chemBonds _IDREF="_88"/>
    <chemBonds _IDREF="_89"/>
    <chemCompVars _IDREF="_58"/>
  </ChemAtom>
  <ChemAtom _ID="_90" waterExchangeable="false" subType="1" elementSymbol="C" name="C7">
    <chemBonds _IDREF="_88"/>
    <chemBonds _IDREF="_91"/>
    <chemBonds _IDREF="_92"/>
    <chemCompVars _IDREF="_58"/>
  </ChemAtom>
  <ChemAtom _ID="_93" waterExchangeable="false" subType="1" elementSymbol="C" name="C8">
    <chemBonds _IDREF="_91"/>
    <chemBonds _IDREF="_94"/>
    <chemBonds _IDREF="_95"/>
    <chemCompVars _IDREF="_58"/>
  </ChemAtom>
  <ChemAtom _ID="_96" waterExchangeable="false" subType="1" elementSymbol="C" name="C8A">
    <chemBonds _IDREF="_71"/>
    <chemBonds _IDREF="_94"/>
    <chemBonds _IDREF="_83"/>
    <chemCompVars _IDREF="_58"/>
  </ChemAtom>
  <ChemAtom _ID="_97" waterExchangeable="false" subType="1" elementSymbol="H" name="H2">
    <chemBonds _IDREF="_74"/>
    <chemCompVars _IDREF="_58"/>
  </ChemAtom>
  <ChemAtom _ID="_98" waterExchangeable="false" subType="1" elementSymbol="H" name="H22">
    <chemBonds _IDREF="_99"/>
    <chemCompVars _IDREF="_58"/>
  </ChemAtom>
  <ChemAtom _ID="_100" waterExchangeable="false" subType="1" elementSymbol="H" name="H41">
    <chemBonds _IDREF="_101"/>
    <chemCompVars _IDREF="_58"/>
  </ChemAtom>
  <ChemAtom _ID="_102" waterExchangeable="false" subType="1" elementSymbol="H" name="H5">
    <chemBonds _IDREF="_86"/>
    <chemCompVars _IDREF="_58"/>
  </ChemAtom>
  <ChemAtom _ID="_103" waterExchangeable="false" subType="1" elementSymbol="H" name="H7">
    <chemBonds _IDREF="_92"/>
    <chemCompVars _IDREF="_58"/>
  </ChemAtom>
  <ChemAtom _ID="_104" waterExchangeable="false" subType="1" elementSymbol="H" name="H8">
    <chemBonds _IDREF="_95"/>
    <chemCompVars _IDREF="_58"/>
  </ChemAtom>
  <ChemAtom _ID="_105" waterExchangeable="false" subType="1" elementSymbol="N" name="N1">
    <chemBonds _IDREF="_89"/>
    <chemBonds _IDREF="_106"/>
    <chemBonds _IDREF="_107"/>
    <chemCompVars _IDREF="_58"/>
  </ChemAtom>
  <ChemAtom _ID="_108" waterExchangeable="false" subType="1" elementSymbol="N" name="N41">
    <chemBonds _IDREF="_75"/>
    <chemBonds _IDREF="_80"/>
    <chemBonds _IDREF="_101"/>
    <chemCompVars _IDREF="_58"/>
  </ChemAtom>
  <ChemAtom _ID="_109" waterExchangeable="false" subType="1" elementSymbol="O" name="O2">
    <chemBonds _IDREF="_107"/>
    <chemCompVars _IDREF="_58"/>
  </ChemAtom>
  <ChemAtom _ID="_110" waterExchangeable="false" subType="1" elementSymbol="O" name="O22">
    <chemBonds _IDREF="_77"/>
    <chemBonds _IDREF="_99"/>
    <chemCompVars _IDREF="_58"/>
  </ChemAtom>
  <ChemAtom _ID="_111" waterExchangeable="false" subType="1" elementSymbol="O" name="O3">
    <chemBonds _IDREF="_106"/>
    <chemCompVars _IDREF="_58"/>
  </ChemAtom>
  <ChemBond _ID="_57" bondType="single">
    <chemAtoms _IDREF="_69"/>
    <chemAtoms _IDREF="_56"/>
  </ChemBond>
  <ChemBond _ID="_64" bondType="single">
    <chemAtoms _IDREF="_69"/>
    <chemAtoms _IDREF="_63"/>
  </ChemBond>
  <ChemBond _ID="_70" bondType="single">
    <chemAtoms _IDREF="_72"/>
    <chemAtoms _IDREF="_69"/>
  </ChemBond>
  <ChemBond _ID="_71" bondType="single">
    <chemAtoms _IDREF="_96"/>
    <chemAtoms _IDREF="_69"/>
  </ChemBond>
  <ChemBond _ID="_73" bondType="single">
    <chemAtoms _IDREF="_76"/>
    <chemAtoms _IDREF="_72"/>
  </ChemBond>
  <ChemBond _ID="_74" bondType="single">
    <chemAtoms _IDREF="_97"/>
    <chemAtoms _IDREF="_72"/>
  </ChemBond>
  <ChemBond _ID="_75" bondType="single">
    <chemAtoms _IDREF="_108"/>
    <chemAtoms _IDREF="_72"/>
  </ChemBond>
  <ChemBond _ID="_60" bondType="single">
    <chemAtoms _IDREF="_59"/>
    <chemAtoms _IDREF="_76"/>
  </ChemBond>
  <ChemBond _ID="_66" bondType="single">
    <chemAtoms _IDREF="_76"/>
    <chemAtoms _IDREF="_65"/>
  </ChemBond>
  <ChemBond _ID="_62" bondType="single">
    <chemAtoms _IDREF="_78"/>
    <chemAtoms _IDREF="_61"/>
  </ChemBond>
  <ChemBond _ID="_68" bondType="single">
    <chemAtoms _IDREF="_78"/>
    <chemAtoms _IDREF="_67"/>
  </ChemBond>
  <ChemBond _ID="_79" bondType="single">
    <chemAtoms _IDREF="_78"/>
    <chemAtoms _IDREF="_81"/>
  </ChemBond>
  <ChemBond _ID="_80" bondType="single">
    <chemAtoms _IDREF="_108"/>
    <chemAtoms _IDREF="_78"/>
  </ChemBond>
  <ChemBond _ID="_82" bondType="aromatic">
    <chemAtoms _IDREF="_84"/>
    <chemAtoms _IDREF="_81"/>
  </ChemBond>
  <ChemBond _ID="_85" bondType="aromatic">
    <chemAtoms _IDREF="_84"/>
    <chemAtoms _IDREF="_87"/>
  </ChemBond>
  <ChemBond _ID="_86" bondType="single">
    <chemAtoms _IDREF="_84"/>
    <chemAtoms _IDREF="_102"/>
  </ChemBond>
  <ChemBond _ID="_88" bondType="aromatic">
    <chemAtoms _IDREF="_87"/>
    <chemAtoms _IDREF="_90"/>
  </ChemBond>
  <ChemBond _ID="_89" bondType="single">
    <chemAtoms _IDREF="_87"/>
    <chemAtoms _IDREF="_105"/>
  </ChemBond>
  <ChemBond _ID="_91" bondType="aromatic">
    <chemAtoms _IDREF="_90"/>
    <chemAtoms _IDREF="_93"/>
  </ChemBond>
  <ChemBond _ID="_92" bondType="single">
    <chemAtoms _IDREF="_90"/>
    <chemAtoms _IDREF="_103"/>
  </ChemBond>
  <ChemBond _ID="_94" bondType="aromatic">
    <chemAtoms _IDREF="_93"/>
    <chemAtoms _IDREF="_96"/>
  </ChemBond>
  <ChemBond _ID="_95" bondType="single">
    <chemAtoms _IDREF="_93"/>
    <chemAtoms _IDREF="_104"/>
  </ChemBond>
  <ChemBond _ID="_83" bondType="aromatic">
    <chemAtoms _IDREF="_96"/>
    <chemAtoms _IDREF="_81"/>
  </ChemBond>
  <ChemBond _ID="_106" bondType="double">
    <chemAtoms _IDREF="_111"/>
    <chemAtoms _IDREF="_105"/>
  </ChemBond>
  <ChemBond _ID="_101" bondType="single">
    <chemAtoms _IDREF="_108"/>
    <chemAtoms _IDREF="_100"/>
  </ChemBond>
  <ChemBond _ID="_107" bondType="single">
    <chemAtoms _IDREF="_109"/>
    <chemAtoms _IDREF="_105"/>
  </ChemBond>
  <ChemBond _ID="_77" bondType="single">
    <chemAtoms _IDREF="_110"/>
    <chemAtoms _IDREF="_76"/>
  </ChemBond>
  <ChemBond _ID="_99" bondType="single">
    <chemAtoms _IDREF="_110"/>
    <chemAtoms _IDREF="_98"/>
  </ChemBond>
  <ChemCompVar _ID="_58" isDefaultVar="true" formalCharge="0" isParamagnetic="false" isAromatic="true" linking="none">
    <descriptor>neutral</descriptor>
    <stereoSmiles>OC[C@H]1Cc2ccc(cc2CN1)[N+]([O-])=O</stereoSmiles>
    <chemAtoms _IDREF="_98"/>
    <chemAtoms _IDREF="_96"/>
    <chemAtoms _IDREF="_111"/>
    <chemAtoms _IDREF="_109"/>
    <chemAtoms _IDREF="_59"/>
    <chemAtoms _IDREF="_56"/>
    <chemAtoms _IDREF="_61"/>
    <chemAtoms _IDREF="_63"/>
    <chemAtoms _IDREF="_110"/>
    <chemAtoms _IDREF="_67"/>
    <chemAtoms _IDREF="_93"/>
    <chemAtoms _IDREF="_81"/>
    <chemAtoms _IDREF="_72"/>
    <chemAtoms _IDREF="_69"/>
    <chemAtoms _IDREF="_90"/>
    <chemAtoms _IDREF="_87"/>
    <chemAtoms _IDREF="_84"/>
    <chemAtoms _IDREF="_78"/>
    <chemAtoms _IDREF="_76"/>
    <chemAtoms _IDREF="_65"/>
    <chemAtoms _IDREF="_105"/>
    <chemAtoms _IDREF="_104"/>
    <chemAtoms _IDREF="_97"/>
    <chemAtoms _IDREF="_103"/>
    <chemAtoms _IDREF="_102"/>
    <chemAtoms _IDREF="_108"/>
    <chemAtoms _IDREF="_100"/>
  </ChemCompVar>
</NonStdChemComp>

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

