PC-Compound ::= {
  id {
    id cid 902491
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      18,
      19,
      20,
      21,
      22,
      23,
      24,
      25
    },
    element {
      cl,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      3,
      5,
      5,
      5,
      6,
      7,
      7,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      14,
      15,
      15,
      16,
      16,
      17
    },
    aid2 {
      13,
      4,
      6,
      4,
      8,
      6,
      8,
      9,
      7,
      11,
      12,
      10,
      13,
      18,
      14,
      19,
      15,
      20,
      16,
      21,
      14,
      22,
      17,
      23,
      17,
      24,
      25
    },
    order {
      single,
      single,
      double,
      double,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single
    }
  },
  coords {
    {
      type {
        twod,
        computed,
        units-unknown
      },
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25
      },
      conformers {
        {
          x {
            { 63961, 10, -4 },
            { 2, 10, 0 },
            { 2866, 10, -3 },
            { 2, 10, 0 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 2866, 10, -3 },
            { 3732, 10, -3 },
            { 4626, 10, -3 },
            { 4626, 10, -3 },
            { 2, 10, 0 },
            { 3732, 10, -3 },
            { 55321, 10, -4 },
            { 55321, 10, -4 },
            { 2, 10, 0 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 46188, 10, -4 },
            { 46188, 10, -4 },
            { 14631, 10, -4 },
            { 4269, 10, -3 },
            { 60678, 10, -4 },
            { 14631, 10, -4 },
            { 4269, 10, -3 },
            { 2866, 10, -3 }
          },
          y {
            { 4585, 10, -4 },
            { 9827, 10, -4 },
            { 24827, 10, -4 },
            { 19827, 10, -4 },
            { 9827, 10, -4 },
            { 4827, 10, -4 },
            { -5173, 10, -4 },
            { 19827, 10, -4 },
            { 448, 10, -3 },
            { 25173, 10, -4 },
            { -10173, 10, -4 },
            { -10173, 10, -4 },
            { 9619, 10, -4 },
            { 20035, 10, -4 },
            { -20173, 10, -4 },
            { -20173, 10, -4 },
            { -25173, 10, -4 },
            { -172, 10, -3 },
            { 31373, 10, -4 },
            { -7073, 10, -4 },
            { -7073, 10, -4 },
            { 23156, 10, -4 },
            { -23273, 10, -4 },
            { -23273, 10, -4 },
            { -31373, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              2,
              2,
              3,
              3,
              5,
              5,
              5,
              7,
              7,
              8,
              9,
              10,
              11,
              12,
              13,
              15,
              16
            },
            aid2 {
              4,
              6,
              4,
              8,
              6,
              8,
              9,
              11,
              12,
              10,
              13,
              14,
              15,
              16,
              14,
              17,
              17
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2011.04.04"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 255, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 3
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 0
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 1
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value binary '00000371C07300000400000000000000000000000000000000003C6080
000000000000B1F400001C02080000000C0A811E2030C0F0000000A20324624000820400200700
1898203066980820A281D3D180240060800008C8071080C00E0000402000020000000080400004
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "6-chloro-4-phenyl-1,2,3-benzotriazine"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "6-chloro-4-phenyl-1,2,3-benzotriazine"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "6-chloro-4-phenyl-1,2,3-benzotriazine"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "6-chloranyl-4-phenyl-1,2,3-benzotriazine"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "6-chloro-4-phenyl-1,2,3-benzotriazine"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C13H8ClN3/c14-10-6-7-12-11(8-10)13(16-17-15-12)9-4-
2-1-3-5-9/h1-8H"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "FAONSHXBPKBFFM-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 29, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 241040675, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C13H8ClN3"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 24167572, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C1=CC=C(C=C1)C2=NN=NC3=C2C=C(C=C3)Cl"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C1=CC=C(C=C1)C2=NN=NC3=C2C=C(C=C3)Cl"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 387, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 241040675, 10, -6 }
    }
  },
  count {
    heavy-atom 17,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}