cdk-atom-types.owl

<?xml version="1.0"?>
<!DOCTYPE rdf:RDF [
  <!ENTITY rdf  "http://www.w3.org/1999/02/22-rdf-syntax-ns#" >
  <!ENTITY rdfs "http://www.w3.org/2000/01/rdf-schema#" >
  <!ENTITY xsd  "http://www.w3.org/2001/XMLSchema#" >
  <!ENTITY owl  "http://www.w3.org/2002/07/owl#" >
  <!ENTITY elem "http://cdk.sf.net/ontologies/elements#" >
  <!ENTITY at   "http://cdk.sf.net/ontologies/atomtypes#" >
  <!ENTITY cdkat "http://cdk.sf.net/ontologies/atomtype/cdk#" >
]>
<rdf:RDF xmlns="&cdkat;" xml:base="&cdkat;"
  xmlns:owl="&owl;"
  xmlns:at="&at;"
  xmlns:elem="&elem;"
  xmlns:rdf="&rdf;"
  xmlns:rdfs="&rdfs;"
  xmlns:dc="http://dublincore.org/"
>

  <owl:Ontology rdf:about="">
    <rdfs:label>CDK Atom Type Ontology</rdfs:label>
    <owl:versionInfo>$Id$</owl:versionInfo>
  </owl:Ontology>

  <owl:Class rdf:about="&at;AtomType"/>
  <owl:Class rdf:about="&at;AtomTypeCategory"/>
  <owl:ObjectProperty rdf:about="&at;categorizedAs"/>
  <owl:ObjectProperty rdf:about="&at;hasElement"/>
  <owl:ObjectProperty rdf:about="&at;hybridization"/>

  <owl:DatatypeProperty rdf:about="&at;formalCharge"/>
  <owl:DatatypeProperty rdf:about="&at;lonePairCount"/>
  <owl:DatatypeProperty rdf:about="&at;formalNeighbourCount"/>
  <owl:DatatypeProperty rdf:about="&at;piBondCount"/>

  <!-- The hybridizations from &at; -->
  <owl:Thing rdf:about="&at;sp1"/>
  <owl:Thing rdf:about="&at;sp2"/>
  <owl:Thing rdf:about="&at;sp3"/>
  <owl:Thing rdf:about="&at;s"/>
  <owl:Thing rdf:about="&at;planar"/>
  <owl:Thing rdf:about="&at;sp3d2"/>
  <owl:Thing rdf:about="&at;octahedral"/>

  <!-- The Elements from &elem; -->
  <owl:Thing rdf:about="&elem;H"/>
  <owl:Thing rdf:about="&elem;He"/>
  <owl:Thing rdf:about="&elem;Li"/>
  <owl:Thing rdf:about="&elem;Be"/>
  <owl:Thing rdf:about="&elem;B"/>
  <owl:Thing rdf:about="&elem;C"/>
  <owl:Thing rdf:about="&elem;N"/>
  <owl:Thing rdf:about="&elem;O"/>
  <owl:Thing rdf:about="&elem;F"/>
  <owl:Thing rdf:about="&elem;Ne"/>
  <owl:Thing rdf:about="&elem;Na"/>
  <owl:Thing rdf:about="&elem;Mg"/>
  <owl:Thing rdf:about="&elem;Al"/>
  <owl:Thing rdf:about="&elem;Si"/>
  <owl:Thing rdf:about="&elem;P"/>
  <owl:Thing rdf:about="&elem;S"/>
  <owl:Thing rdf:about="&elem;Cl"/>
  <owl:Thing rdf:about="&elem;Ar"/>
  <owl:Thing rdf:about="&elem;K"/>
  <owl:Thing rdf:about="&elem;Ca"/>
  <owl:Thing rdf:about="&elem;Sc"/>
  <owl:Thing rdf:about="&elem;Ti"/>
  <owl:Thing rdf:about="&elem;V"/>
  <owl:Thing rdf:about="&elem;Cr"/>
  <owl:Thing rdf:about="&elem;Mn"/>
  <owl:Thing rdf:about="&elem;Fe"/>
  <owl:Thing rdf:about="&elem;Co"/>
  <owl:Thing rdf:about="&elem;Ni"/>
  <owl:Thing rdf:about="&elem;Cu"/>
  <owl:Thing rdf:about="&elem;Zn"/>
  <owl:Thing rdf:about="&elem;Ga"/>
  <owl:Thing rdf:about="&elem;Ge"/>
  <owl:Thing rdf:about="&elem;As"/>
  <owl:Thing rdf:about="&elem;Se"/>
  <owl:Thing rdf:about="&elem;Br"/>
  <owl:Thing rdf:about="&elem;Kr"/>
  <owl:Thing rdf:about="&elem;Rb"/>
  <owl:Thing rdf:about="&elem;Sr"/>
  <owl:Thing rdf:about="&elem;Y"/>
  <owl:Thing rdf:about="&elem;Zr"/>
  <owl:Thing rdf:about="&elem;Nb"/>
  <owl:Thing rdf:about="&elem;Mo"/>
  <owl:Thing rdf:about="&elem;Tc"/>
  <owl:Thing rdf:about="&elem;Ru"/>
  <owl:Thing rdf:about="&elem;Rh"/>
  <owl:Thing rdf:about="&elem;Pd"/>
  <owl:Thing rdf:about="&elem;Ag"/>
  <owl:Thing rdf:about="&elem;Cd"/>
  <owl:Thing rdf:about="&elem;In"/>
  <owl:Thing rdf:about="&elem;Sn"/>
  <owl:Thing rdf:about="&elem;Sb"/>
  <owl:Thing rdf:about="&elem;Te"/>
  <owl:Thing rdf:about="&elem;I"/>
  <owl:Thing rdf:about="&elem;Xe"/>
  <owl:Thing rdf:about="&elem;Cs"/>
  <owl:Thing rdf:about="&elem;Ba"/>
  <owl:Thing rdf:about="&elem;La"/>
  <owl:Thing rdf:about="&elem;Ce"/>
  <owl:Thing rdf:about="&elem;Pr"/>
  <owl:Thing rdf:about="&elem;Nd"/>
  <owl:Thing rdf:about="&elem;Pm"/>
  <owl:Thing rdf:about="&elem;Sm"/>
  <owl:Thing rdf:about="&elem;Eu"/>
  <owl:Thing rdf:about="&elem;Gd"/>
  <owl:Thing rdf:about="&elem;Tb"/>
  <owl:Thing rdf:about="&elem;Dy"/>
  <owl:Thing rdf:about="&elem;Ho"/>
  <owl:Thing rdf:about="&elem;Er"/>
  <owl:Thing rdf:about="&elem;Tm"/>
  <owl:Thing rdf:about="&elem;Yb"/>
  <owl:Thing rdf:about="&elem;Lu"/>
  <owl:Thing rdf:about="&elem;Hf"/>
  <owl:Thing rdf:about="&elem;Ta"/>
  <owl:Thing rdf:about="&elem;W"/>
  <owl:Thing rdf:about="&elem;Re"/>
  <owl:Thing rdf:about="&elem;Os"/>
  <owl:Thing rdf:about="&elem;Ir"/>
  <owl:Thing rdf:about="&elem;Pt"/>
  <owl:Thing rdf:about="&elem;Au"/>
  <owl:Thing rdf:about="&elem;Hg"/>
  <owl:Thing rdf:about="&elem;Tl"/>
  <owl:Thing rdf:about="&elem;Pb"/>
  <owl:Thing rdf:about="&elem;Bi"/>
  <owl:Thing rdf:about="&elem;Po"/>
  <owl:Thing rdf:about="&elem;At"/>
  <owl:Thing rdf:about="&elem;Rn"/>
  <owl:Thing rdf:about="&elem;Fr"/>
  <owl:Thing rdf:about="&elem;Ra"/>
  <owl:Thing rdf:about="&elem;Ac"/>
  <owl:Thing rdf:about="&elem;Th"/>
  <owl:Thing rdf:about="&elem;Pa"/>
  <owl:Thing rdf:about="&elem;U"/>
  <owl:Thing rdf:about="&elem;Np"/>
  <owl:Thing rdf:about="&elem;Pu"/>
  <owl:Thing rdf:about="&elem;Am"/>
  <owl:Thing rdf:about="&elem;Cm"/>
  <owl:Thing rdf:about="&elem;Bk"/>
  <owl:Thing rdf:about="&elem;Cf"/>
  <owl:Thing rdf:about="&elem;Es"/>
  <owl:Thing rdf:about="&elem;Fm"/>
  <owl:Thing rdf:about="&elem;Md"/>
  <owl:Thing rdf:about="&elem;No"/>
  <owl:Thing rdf:about="&elem;Lr"/>
  <owl:Thing rdf:about="&elem;Rf"/>
  <owl:Thing rdf:about="&elem;Db"/>
  <owl:Thing rdf:about="&elem;Sg"/>
  <owl:Thing rdf:about="&elem;Bh"/>
  <owl:Thing rdf:about="&elem;Hs"/>
  <owl:Thing rdf:about="&elem;Mt"/>
  <owl:Thing rdf:about="&elem;Ds"/>
  <owl:Thing rdf:about="&elem;Rg"/>
  <owl:Thing rdf:about="&elem;Uub"/>

  <!-- the atom types -->

  <at:AtomTypeCategory rdf:ID="C">
    <rdfs:label xml:lang="en">A carbon atom type.</rdfs:label>
  </at:AtomTypeCategory>

  <at:AtomTypeCategory rdf:ID="C.tetrahedral">
    <rdfs:label>A SP3 hybridized carbon.</rdfs:label>
    <at:categorizedAs rdf:resource="&cdkat;C"/>
  </at:AtomTypeCategory>

  <at:AtomType rdf:ID="X"/>

  <at:AtomType rdf:ID="C.sp3">
    <at:categorizedAs rdf:resource="&cdkat;C.tetrahedral"/>
    <at:hasElement rdf:resource="&elem;C"/>
    <at:hybridization rdf:resource="&at;sp3"/>
    <at:formalCharge>0</at:formalCharge>
    <at:lonePairCount>0</at:lonePairCount>
    <at:formalNeighbourCount>4</at:formalNeighbourCount>
    <at:piBondCount>0</at:piBondCount>
  </at:AtomType>

  <at:AtomType rdf:ID="C.sp">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;C"/>
    <at:formalNeighbourCount>2</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>2</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp1"/>
  </at:AtomType>

  <at:AtomType rdf:ID="C.sp2">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;C"/>
    <at:formalNeighbourCount>3</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>1</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp2"/>
  </at:AtomType>

  <at:AtomType rdf:ID="C.plus.planar">
    <at:formalCharge>1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;C"/>
    <at:formalNeighbourCount>3</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;planar"/>
  </at:AtomType>

  <at:AtomType rdf:ID="C.plus.sp2">
    <at:formalCharge>1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;C"/>
    <at:formalNeighbourCount>2</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>1</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp2"/>
  </at:AtomType>

  <at:AtomType rdf:ID="C.minus.sp3">
    <at:formalCharge>-1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;C"/>
    <at:formalNeighbourCount>3</at:formalNeighbourCount>
    <at:lonePairCount>1</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="C.minus.planar">
    <at:formalCharge>-1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;C"/>
    <at:formalNeighbourCount>3</at:formalNeighbourCount>
    <at:lonePairCount>1</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;planar"/>
  </at:AtomType>

  <at:AtomType rdf:ID="C.radical.planar">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;C"/>
    <at:formalNeighbourCount>3</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:singleElectronCount>1</at:singleElectronCount>
    <at:hybridization rdf:resource="&at;planar"/>
  </at:AtomType>

  <at:AtomType rdf:ID="C.radical.sp2">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;C"/>
    <at:formalNeighbourCount>2</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>1</at:piBondCount>
    <at:singleElectronCount>1</at:singleElectronCount>
    <at:hybridization rdf:resource="&at;sp2"/>
  </at:AtomType>

  <at:AtomType rdf:ID="C.radical.sp1">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;C"/>
    <at:formalNeighbourCount>1</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>2</at:piBondCount>
    <at:singleElectronCount>1</at:singleElectronCount>
    <at:hybridization rdf:resource="&at;sp1"/>
  </at:AtomType>

  <at:AtomType rdf:ID="C.minus.sp2">
    <at:formalCharge>-1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;C"/>
    <at:formalNeighbourCount>2</at:formalNeighbourCount>
    <at:lonePairCount>1</at:lonePairCount>
    <at:piBondCount>1</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp2"/>
  </at:AtomType>

  <at:AtomType rdf:ID="C.minus.sp1">
    <at:formalCharge>-1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;C"/>
    <at:formalNeighbourCount>1</at:formalNeighbourCount>
    <at:lonePairCount>1</at:lonePairCount>
    <at:piBondCount>2</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp1"/>
  </at:AtomType>

  <at:AtomType rdf:ID="C.plus.sp1">
    <at:formalCharge>1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;C"/>
    <at:formalNeighbourCount>1</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>2</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp1"/>
  </at:AtomType>

  <at:AtomType rdf:ID="O.sp3">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;O"/>
    <at:formalNeighbourCount>2</at:formalNeighbourCount>
    <at:lonePairCount>2</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="O.sp3.radical">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;O"/>
    <at:formalNeighbourCount>1</at:formalNeighbourCount>
    <at:lonePairCount>2</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:singleElectronCount>1</at:singleElectronCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="O.sp2">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;O"/>
    <at:formalNeighbourCount>1</at:formalNeighbourCount>
    <at:lonePairCount>2</at:lonePairCount>
    <at:piBondCount>1</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp2"/>
  </at:AtomType>

  <at:AtomType rdf:ID="O.sp2.co2">
    <at:broader rdf:resource="&cdkat;O.sp2"/>
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;O"/>
    <at:formalNeighbourCount>1</at:formalNeighbourCount>
    <at:lonePairCount>2</at:lonePairCount>
    <at:piBondCount>1</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp2"/>
  </at:AtomType>

  <at:AtomType rdf:ID="O.planar3">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;O"/>
    <at:formalNeighbourCount>2</at:formalNeighbourCount>
    <at:lonePairCount>2</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;planar"/>
  </at:AtomType>

  <at:AtomType rdf:ID="O.plus.sp2">
    <at:formalCharge>1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;O"/>
    <at:formalNeighbourCount>2</at:formalNeighbourCount>
    <at:lonePairCount>1</at:lonePairCount>
    <at:piBondCount>1</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp2"/>
  </at:AtomType>

  <at:AtomType rdf:ID="O.plus.sp2.radical">
    <at:formalCharge>1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;O"/>
    <at:formalNeighbourCount>1</at:formalNeighbourCount>
    <at:lonePairCount>1</at:lonePairCount>
    <at:piBondCount>1</at:piBondCount>
    <at:singleElectronCount>1</at:singleElectronCount>
    <at:hybridization rdf:resource="&at;sp2"/>
  </at:AtomType>

  <at:AtomType rdf:ID="O.plus.sp1">
    <at:formalCharge>1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;O"/>
    <at:formalNeighbourCount>1</at:formalNeighbourCount>
    <at:lonePairCount>1</at:lonePairCount>
    <at:piBondCount>2</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp1"/>
  </at:AtomType>

  <at:AtomType rdf:ID="O.plus">
    <at:formalCharge>1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;O"/>
    <at:formalNeighbourCount>3</at:formalNeighbourCount>
    <at:lonePairCount>1</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="O.plus.radical">
    <at:formalCharge>1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;O"/>
    <at:formalNeighbourCount>2</at:formalNeighbourCount>
    <at:lonePairCount>1</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:singleElectronCount>1</at:singleElectronCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="O.minus">
    <at:formalCharge>-1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;O"/>
    <at:formalNeighbourCount>1</at:formalNeighbourCount>
    <at:lonePairCount>3</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="O.minus.co2">
    <at:broader rdf:resource="&cdkat;O.minus"/>
    <at:formalCharge>-1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;O"/>
    <at:formalNeighbourCount>1</at:formalNeighbourCount>
    <at:lonePairCount>3</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="O.minus2">
    <at:formalCharge>-2</at:formalCharge>
    <at:hasElement rdf:resource="&elem;O"/>
    <at:formalNeighbourCount>0</at:formalNeighbourCount>
    <at:lonePairCount>4</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="N.sp3">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;N"/>
    <at:formalNeighbourCount>3</at:formalNeighbourCount>
    <at:lonePairCount>1</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="N.sp3.radical">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;N"/>
    <at:formalNeighbourCount>2</at:formalNeighbourCount>
    <at:lonePairCount>1</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:singleElectronCount>1</at:singleElectronCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="N.sp2.radical">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;N"/>
    <at:formalNeighbourCount>1</at:formalNeighbourCount>
    <at:lonePairCount>1</at:lonePairCount>
    <at:piBondCount>1</at:piBondCount>
    <at:singleElectronCount>1</at:singleElectronCount>
    <at:hybridization rdf:resource="&at;sp2"/>
  </at:AtomType>

  <at:AtomType rdf:ID="N.sp2">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;N"/>
    <at:formalNeighbourCount>2</at:formalNeighbourCount>
    <at:lonePairCount>1</at:lonePairCount>
    <at:piBondCount>1</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp2"/>
  </at:AtomType>

  <at:AtomType rdf:ID="N.sp2.3">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;N"/>
    <at:formalNeighbourCount>3</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>2</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp2"/>
  </at:AtomType>

  <at:AtomType rdf:ID="N.sp1.2">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;N"/>
    <at:formalNeighbourCount>2</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>3</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp1"/>
  </at:AtomType>

  <at:AtomType rdf:ID="N.planar3">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;N"/>
    <at:formalNeighbourCount>3</at:formalNeighbourCount>
    <at:lonePairCount>1</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;planar"/>
  </at:AtomType>

  <at:AtomType rdf:ID="N.amide">
    <at:broader rdf:resource="&cdkat;N.sp2"/>
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;N"/>
    <at:formalNeighbourCount>3</at:formalNeighbourCount>
    <at:lonePairCount>1</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp2"/>
  </at:AtomType>

  <at:AtomType rdf:ID="N.oxide">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;N"/>
    <at:formalNeighbourCount>4</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>1</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp2"/>
  </at:AtomType>

  <at:AtomType rdf:ID="N.thioamide">
    <at:broader rdf:resource="&cdkat;N.sp2"/>
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;N"/>
    <at:formalNeighbourCount>3</at:formalNeighbourCount>
    <at:lonePairCount>1</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp2"/>
  </at:AtomType>

  <at:AtomType rdf:ID="N.sp1">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;N"/>
    <at:formalNeighbourCount>1</at:formalNeighbourCount>
    <at:lonePairCount>1</at:lonePairCount>
    <at:piBondCount>2</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp1"/>
  </at:AtomType>

  <at:AtomType rdf:ID="N.plus">
    <at:formalCharge>1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;N"/>
    <at:formalNeighbourCount>4</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="N.plus.sp2">
    <at:formalCharge>1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;N"/>
    <at:formalNeighbourCount>3</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>1</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp2"/>
  </at:AtomType>

  <at:AtomType rdf:ID="N.plus.sp2.radical">
    <at:formalCharge>1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;N"/>
    <at:formalNeighbourCount>2</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>1</at:piBondCount>
    <at:singleElectronCount>1</at:singleElectronCount>
    <at:hybridization rdf:resource="&at;sp2"/>
  </at:AtomType>

  <at:AtomType rdf:ID="N.plus.sp3.radical">
    <at:formalCharge>1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;N"/>
    <at:formalNeighbourCount>3</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:singleElectronCount>1</at:singleElectronCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="N.plus.sp1">
    <at:formalCharge>1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;N"/>
    <at:formalNeighbourCount>2</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>2</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp1"/>
  </at:AtomType>

  <at:AtomType rdf:ID="N.minus.sp3">
    <at:formalCharge>-1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;N"/>
    <at:formalNeighbourCount>2</at:formalNeighbourCount>
    <at:lonePairCount>2</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="N.minus.sp2">
    <at:formalCharge>-1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;N"/>
    <at:formalNeighbourCount>1</at:formalNeighbourCount>
    <at:lonePairCount>2</at:lonePairCount>
    <at:piBondCount>1</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp2"/>
  </at:AtomType>

  <at:AtomType rdf:ID="N.minus.planar3">
    <at:formalCharge>-1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;N"/>
    <at:formalNeighbourCount>2</at:formalNeighbourCount>
    <at:lonePairCount>2</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;planar"/>
  </at:AtomType>

  <at:AtomType rdf:ID="N.nitro">
    <at:hasElement rdf:resource="&elem;N"/>
    <at:formalNeighbourCount>3</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>2</at:piBondCount>
    <at:hybridization rdf:resource="&at;planar"/>
  </at:AtomType>

  <at:AtomType rdf:ID="S.2">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;S"/>
    <at:formalNeighbourCount>1</at:formalNeighbourCount>
    <at:lonePairCount>2</at:lonePairCount>
    <at:piBondCount>1</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp2"/>
  </at:AtomType>

  <at:AtomType rdf:ID="S.3">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;S"/>
    <at:formalNeighbourCount>2</at:formalNeighbourCount>
    <at:lonePairCount>2</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="S.inyl.2">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;S"/>
    <at:formalNeighbourCount>2</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>2</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp2"/>
  </at:AtomType>

  <at:AtomType rdf:ID="S.oxide">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;S"/>
    <at:formalNeighbourCount>2</at:formalNeighbourCount>
    <at:lonePairCount>3</at:lonePairCount>
    <at:piBondCount>2</at:piBondCount>
    <at:hybridization rdf:resource="&at;planar"/>
  </at:AtomType>

  <at:AtomType rdf:ID="S.plus">
    <at:formalCharge>1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;S"/>
    <at:formalNeighbourCount>2</at:formalNeighbourCount>
    <at:lonePairCount>1</at:lonePairCount>
    <at:piBondCount>1</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp2"/>
  </at:AtomType>

  <at:AtomType rdf:ID="S.planar3">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;S"/>
    <at:formalNeighbourCount>2</at:formalNeighbourCount>
    <at:lonePairCount>2</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;planar"/>
  </at:AtomType>

  <at:AtomType rdf:ID="S.minus">
    <at:formalCharge>-1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;S"/>
    <at:formalNeighbourCount>1</at:formalNeighbourCount>
    <at:lonePairCount>3</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="S.onyl">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;S"/>
    <at:formalNeighbourCount>4</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>2</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="S.onyl.charged">
    <at:formalCharge>2</at:formalCharge>
    <at:hasElement rdf:resource="&elem;S"/>
    <at:formalNeighbourCount>4</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="S.inyl">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;S"/>
    <at:formalNeighbourCount>3</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>1</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp2"/>
  </at:AtomType>

  <at:AtomType rdf:ID="S.inyl.charged">
    <at:formalCharge>1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;S"/>
    <at:formalNeighbourCount>3</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp2"/>
  </at:AtomType>

  <at:AtomType rdf:ID="S.trioxide">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;S"/>
    <at:formalNeighbourCount>3</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>3</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp2"/>
  </at:AtomType>

  <at:AtomType rdf:ID="S.octahedral">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;S"/>
    <at:formalNeighbourCount>6</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3d2"/>
  </at:AtomType>

  <at:AtomType rdf:ID="S.anyl">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;S"/>
    <at:formalNeighbourCount>4</at:formalNeighbourCount>
    <at:lonePairCount>1</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3d2"/>
  </at:AtomType>

  <at:AtomType rdf:ID="Li">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Li"/>
    <at:formalNeighbourCount>1</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;s"/>
  </at:AtomType>

  <at:AtomType rdf:ID="H">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;H"/>
    <at:formalNeighbourCount>1</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;s"/>
  </at:AtomType>

  <at:AtomType rdf:ID="H.plus">
    <at:formalCharge>1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;H"/>
    <at:formalNeighbourCount>0</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;s"/>
  </at:AtomType>

  <at:AtomType rdf:ID="H.minus">
    <at:formalCharge>-1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;H"/>
    <at:formalNeighbourCount>0</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;s"/>
  </at:AtomType>

  <at:AtomType rdf:ID="H.radical">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;H"/>
    <at:formalNeighbourCount>0</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:singleElectronCount>1</at:singleElectronCount>
    <at:hybridization rdf:resource="&at;s"/>
  </at:AtomType>

  <at:AtomType rdf:ID="F">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;F"/>
    <at:formalNeighbourCount>1</at:formalNeighbourCount>
    <at:lonePairCount>3</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="F.radical">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;F"/>
    <at:formalNeighbourCount>0</at:formalNeighbourCount>
    <at:lonePairCount>3</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:singleElectronCount>1</at:singleElectronCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="F.minus">
    <at:formalCharge>-1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;F"/>
    <at:formalNeighbourCount>0</at:formalNeighbourCount>
    <at:lonePairCount>4</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="F.plus.sp3">
    <at:formalCharge>1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;F"/>
    <at:formalNeighbourCount>2</at:formalNeighbourCount>
    <at:lonePairCount>2</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="F.plus.sp2">
    <at:formalCharge>1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;F"/>
    <at:formalNeighbourCount>1</at:formalNeighbourCount>
    <at:lonePairCount>2</at:lonePairCount>
    <at:piBondCount>1</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp2"/>
  </at:AtomType>

  <at:AtomType rdf:ID="F.plus.radical">
    <at:formalCharge>1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;F"/>
    <at:formalNeighbourCount>1</at:formalNeighbourCount>
    <at:lonePairCount>2</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:singleElectronCount>1</at:singleElectronCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="Cl">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Cl"/>
    <at:formalNeighbourCount>1</at:formalNeighbourCount>
    <at:lonePairCount>3</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="Cl.plus.sp3">
    <at:formalCharge>1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Cl"/>
    <at:formalNeighbourCount>2</at:formalNeighbourCount>
    <at:lonePairCount>2</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="Cl.plus.sp2">
    <at:formalCharge>1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Cl"/>
    <at:formalNeighbourCount>1</at:formalNeighbourCount>
    <at:lonePairCount>2</at:lonePairCount>
    <at:piBondCount>1</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp2"/>
  </at:AtomType>

  <at:AtomType rdf:ID="Cl.minus">
    <at:formalCharge>-1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Cl"/>
    <at:formalNeighbourCount>0</at:formalNeighbourCount>
    <at:lonePairCount>4</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="Cl.radical">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Cl"/>
    <at:formalNeighbourCount>0</at:formalNeighbourCount>
    <at:lonePairCount>3</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:singleElectronCount>1</at:singleElectronCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="Cl.plus.radical">
    <at:formalCharge>1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Cl"/>
    <at:formalNeighbourCount>1</at:formalNeighbourCount>
    <at:lonePairCount>2</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:singleElectronCount>1</at:singleElectronCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="Cl.perchlorate">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Cl"/>
    <at:formalNeighbourCount>4</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>3</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="Cl.perchlorate.charged">
    <at:formalCharge>3</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Cl"/>
    <at:formalNeighbourCount>4</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="Cl.chlorate">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Cl"/>
    <at:formalNeighbourCount>3</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>2</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp2"/>
  </at:AtomType>

  <at:AtomType rdf:ID="I">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;I"/>
    <at:formalNeighbourCount>1</at:formalNeighbourCount>
    <at:lonePairCount>3</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="I.minus">
    <at:formalCharge>-1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;I"/>
    <at:formalNeighbourCount>0</at:formalNeighbourCount>
    <at:lonePairCount>4</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="I.minus.5">
    <at:formalCharge>-1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;I"/>
    <at:formalNeighbourCount>2</at:formalNeighbourCount>
    <at:lonePairCount>3</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3d1"/>
  </at:AtomType>

  <at:AtomType rdf:ID="I.plus.sp2">
    <at:formalCharge>1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;I"/>
    <at:formalNeighbourCount>1</at:formalNeighbourCount>
    <at:lonePairCount>2</at:lonePairCount>
    <at:piBondCount>1</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp2"/>
  </at:AtomType>

  <at:AtomType rdf:ID="I.3">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;I"/>
    <at:formalNeighbourCount>2</at:formalNeighbourCount>
    <at:lonePairCount>1</at:lonePairCount>
    <at:piBondCount>1</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp2"/>
  </at:AtomType>

  <at:AtomType rdf:ID="I.5">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;I"/>
    <at:formalNeighbourCount>3</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>2</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp2"/>
  </at:AtomType>

  <at:AtomType rdf:ID="I.plus.sp3">
    <at:formalCharge>1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;I"/>
    <at:formalNeighbourCount>2</at:formalNeighbourCount>
    <at:lonePairCount>2</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="I.radical">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;I"/>
    <at:formalNeighbourCount>0</at:formalNeighbourCount>
    <at:lonePairCount>3</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:singleElectronCount>1</at:singleElectronCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="I.plus.radical">
    <at:formalCharge>1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;I"/>
    <at:formalNeighbourCount>1</at:formalNeighbourCount>
    <at:lonePairCount>2</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:singleElectronCount>1</at:singleElectronCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="Br">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Br"/>
    <at:formalNeighbourCount>1</at:formalNeighbourCount>
    <at:lonePairCount>3</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="Br.minus">
    <at:formalCharge>-1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Br"/>
    <at:formalNeighbourCount>0</at:formalNeighbourCount>
    <at:lonePairCount>4</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="Br.radical">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Br"/>
    <at:formalNeighbourCount>0</at:formalNeighbourCount>
    <at:lonePairCount>3</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:singleElectronCount>1</at:singleElectronCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="Br.plus.radical">
    <at:formalCharge>1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Br"/>
    <at:formalNeighbourCount>1</at:formalNeighbourCount>
    <at:lonePairCount>2</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:singleElectronCount>1</at:singleElectronCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="Br.plus.sp3">
    <at:formalCharge>1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Br"/>
    <at:formalNeighbourCount>2</at:formalNeighbourCount>
    <at:lonePairCount>2</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="Br.plus.sp2">
    <at:formalCharge>1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Br"/>
    <at:formalNeighbourCount>1</at:formalNeighbourCount>
    <at:lonePairCount>2</at:lonePairCount>
    <at:piBondCount>1</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp2"/>
  </at:AtomType>

  <at:AtomType rdf:ID="P.se.3">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;P"/>
    <at:formalNeighbourCount>0</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:singleElectronCount>3</at:singleElectronCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="P.ate">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;P"/>
    <at:formalNeighbourCount>4</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>1</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="P.ate.charged">
    <at:formalCharge>1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;P"/>
    <at:formalNeighbourCount>4</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="P.ine">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;P"/>
    <at:formalNeighbourCount>3</at:formalNeighbourCount>
    <at:lonePairCount>1</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="P.anium">
    <at:formalCharge>1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;P"/>
    <at:formalNeighbourCount>3</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>1</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp2"/>
  </at:AtomType>

  <at:AtomType rdf:ID="P.irane">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;P"/>
    <at:formalNeighbourCount>2</at:formalNeighbourCount>
    <at:lonePairCount>1</at:lonePairCount>
    <at:piBondCount>1</at:piBondCount>
    <at:hybridization rdf:resource="&at;planar"/>
  </at:AtomType>

  <at:AtomType rdf:ID="Na.plus">
    <at:formalCharge>1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Na"/>
    <at:formalNeighbourCount>0</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;s"/>
  </at:AtomType>

  <at:AtomType rdf:ID="Na">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Na"/>
    <at:formalNeighbourCount>1</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;s"/>
  </at:AtomType>

  <at:AtomType rdf:ID="K.plus">
    <at:formalCharge>1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;K"/>
    <at:formalNeighbourCount>0</at:formalNeighbourCount>
    <at:piBondCount>0</at:piBondCount>
    </at:AtomType>

  <at:AtomType rdf:ID="K.metallic">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;K"/>
    <at:formalNeighbourCount>0</at:formalNeighbourCount>
    <at:piBondCount>0</at:piBondCount>
  </at:AtomType>

  <at:AtomType rdf:ID="W.metallic">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;W"/>
    <at:formalNeighbourCount>0</at:formalNeighbourCount>
    <at:piBondCount>0</at:piBondCount>
  </at:AtomType>

  <at:AtomType rdf:ID="Ca.2plus">
    <at:formalCharge>2</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Ca"/>
    <at:formalNeighbourCount>0</at:formalNeighbourCount>
    <at:piBondCount>0</at:piBondCount>
    </at:AtomType>

  <at:AtomType rdf:ID="Mg.2plus">
    <at:formalCharge>2</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Mg"/>
    <at:formalNeighbourCount>0</at:formalNeighbourCount>
    <at:piBondCount>0</at:piBondCount>
    </at:AtomType>

  <at:AtomType rdf:ID="Ni.2plus">
    <at:formalCharge>2</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Ni"/>
    <at:formalNeighbourCount>0</at:formalNeighbourCount>
    <at:piBondCount>0</at:piBondCount>
    </at:AtomType>

  <at:AtomType rdf:ID="Ni">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Ni"/>
    <at:formalNeighbourCount>2</at:formalNeighbourCount>
    <at:piBondCount>0</at:piBondCount>
    </at:AtomType>

  <at:AtomType rdf:ID="Al.3plus">
    <at:formalCharge>3</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Al"/>
    <at:formalNeighbourCount>0</at:formalNeighbourCount>
    <at:piBondCount>0</at:piBondCount>
    </at:AtomType>

  <at:AtomType rdf:ID="Al">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Al"/>
    <at:formalNeighbourCount>3</at:formalNeighbourCount>
    <at:piBondCount>0</at:piBondCount>
    </at:AtomType>

  <at:AtomType rdf:ID="Fe.2plus">
    <at:formalCharge>2</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Fe"/>
    <at:formalNeighbourCount>0</at:formalNeighbourCount>
    <at:piBondCount>0</at:piBondCount>
    </at:AtomType>

  <at:AtomType rdf:ID="Pt.2plus">
    <at:formalCharge>2</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Pt"/>
    <at:formalNeighbourCount>0</at:formalNeighbourCount>
    <at:piBondCount>0</at:piBondCount>
  </at:AtomType>

  <at:AtomType rdf:ID="Pt.4">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Pt"/>
    <at:formalNeighbourCount>4</at:formalNeighbourCount>
    <at:piBondCount>0</at:piBondCount>
  </at:AtomType>

  <at:AtomType rdf:ID="Pt.6">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Pt"/>
    <at:formalNeighbourCount>6</at:formalNeighbourCount>
    <at:piBondCount>0</at:piBondCount>
  </at:AtomType>

  <at:AtomType rdf:ID="Co.2plus">
    <at:formalCharge>2</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Co"/>
    <at:formalNeighbourCount>0</at:formalNeighbourCount>
    <at:piBondCount>0</at:piBondCount>
  </at:AtomType>

  <at:AtomType rdf:ID="Co.metallic">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Co"/>
    <at:formalNeighbourCount>0</at:formalNeighbourCount>
    <at:piBondCount>0</at:piBondCount>
  </at:AtomType>

  <at:AtomType rdf:ID="Cu.2plus">
    <at:formalCharge>2</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Cu"/>
    <at:formalNeighbourCount>0</at:formalNeighbourCount>
    <at:piBondCount>0</at:piBondCount>
    </at:AtomType>

  <at:AtomType rdf:ID="Si.sp3">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Si"/>
    <at:formalNeighbourCount>4</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="Sn.sp3">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Sn"/>
    <at:formalNeighbourCount>4</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="As.plus">
    <at:formalCharge>1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;As"/>
    <at:formalNeighbourCount>4</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="As">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;As"/>
    <at:formalNeighbourCount>3</at:formalNeighbourCount>
    <at:lonePairCount>1</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="Hg.minus">
    <at:formalCharge>-1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Hg"/>
    <at:formalNeighbourCount>2</at:formalNeighbourCount>
    <at:piBondCount>0</at:piBondCount>
    </at:AtomType>

  <at:AtomType rdf:ID="Po">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Po"/>
    <at:formalNeighbourCount>2</at:formalNeighbourCount>
    <at:piBondCount>0</at:piBondCount>
    </at:AtomType>

  <at:AtomType rdf:ID="Zn">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Zn"/>
    <at:formalNeighbourCount>2</at:formalNeighbourCount>
    <at:piBondCount>0</at:piBondCount>
    </at:AtomType>

  <at:AtomType rdf:ID="Zn.2plus">
    <at:formalCharge>2</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Zn"/>
    <at:formalNeighbourCount>0</at:formalNeighbourCount>
    <at:piBondCount>0</at:piBondCount>
    </at:AtomType>

  <at:AtomType rdf:ID="Mn.2plus">
    <at:formalCharge>2</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Mn"/>
    <at:formalNeighbourCount>0</at:formalNeighbourCount>
    <at:piBondCount>0</at:piBondCount>
    </at:AtomType>

  <at:AtomType rdf:ID="He">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;He"/>
    <at:formalNeighbourCount>0</at:formalNeighbourCount>
    <at:piBondCount>0</at:piBondCount>
    </at:AtomType>

  <at:AtomType rdf:ID="Ne">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Ne"/>
    <at:formalNeighbourCount>0</at:formalNeighbourCount>
    <at:piBondCount>0</at:piBondCount>
    </at:AtomType>

  <at:AtomType rdf:ID="Ar">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Ar"/>
    <at:formalNeighbourCount>0</at:formalNeighbourCount>
    <at:piBondCount>0</at:piBondCount>
    </at:AtomType>

  <at:AtomType rdf:ID="Kr">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Kr"/>
    <at:formalNeighbourCount>0</at:formalNeighbourCount>
    <at:piBondCount>0</at:piBondCount>
    </at:AtomType>

  <at:AtomType rdf:ID="Xe">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Xe"/>
    <at:formalNeighbourCount>0</at:formalNeighbourCount>
    <at:piBondCount>0</at:piBondCount>
    </at:AtomType>

  <at:AtomType rdf:ID="Xe.3">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Xe"/>
    <at:formalNeighbourCount>4</at:formalNeighbourCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3d2"/>
  </at:AtomType>

  <at:AtomType rdf:ID="Rn">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Rn"/>
    <at:formalNeighbourCount>0</at:formalNeighbourCount>
    <at:piBondCount>0</at:piBondCount>
    </at:AtomType>

  <at:AtomType rdf:ID="Sc.3minus">
    <at:formalCharge>-3</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Sc"/>
    <at:formalNeighbourCount>6</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;octahedral"/>
  </at:AtomType>

  <at:AtomType rdf:ID="Ti.3minus">
    <at:formalCharge>-3</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Ti"/>
    <at:formalNeighbourCount>6</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;octahedral"/>
  </at:AtomType>

  <at:AtomType rdf:ID="V.3minus">
    <at:formalCharge>-3</at:formalCharge>
    <at:hasElement rdf:resource="&elem;V"/>
    <at:formalNeighbourCount>6</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;octahedral"/>
  </at:AtomType>

  <at:AtomType rdf:ID="Cr">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Cr"/>
    <at:formalNeighbourCount>6</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;octahedral"/>
  </at:AtomType>

  <at:AtomType rdf:ID="Ti.sp3">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Ti"/>
    <at:formalNeighbourCount>4</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="Be.2minus">
    <at:formalCharge>-2</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Be"/>
    <at:formalNeighbourCount>4</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="B.minus">
    <at:formalCharge>-1</at:formalCharge>
    <at:hasElement rdf:resource="&elem;B"/>
    <at:formalNeighbourCount>4</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="B">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;B"/>
    <at:formalNeighbourCount>3</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="Se.3">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Se"/>
    <at:formalNeighbourCount>2</at:formalNeighbourCount>
    <at:lonePairCount>2</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

  <at:AtomType rdf:ID="Ga.3plus">
    <at:formalCharge>3</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Ga"/>
    <at:formalNeighbourCount>0</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;octahedral"/>
  </at:AtomType>

  <at:AtomType rdf:ID="Ga">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Ga"/>
    <at:formalNeighbourCount>3</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;octahedral"/>
  </at:AtomType>

  <at:AtomType rdf:ID="Ge">
    <at:formalCharge>0</at:formalCharge>
    <at:hasElement rdf:resource="&elem;Ge"/>
    <at:formalNeighbourCount>4</at:formalNeighbourCount>
    <at:lonePairCount>0</at:lonePairCount>
    <at:piBondCount>0</at:piBondCount>
    <at:hybridization rdf:resource="&at;sp3"/>
  </at:AtomType>

</rdf:RDF>