PC-Compound ::= {
  id {
    id cid 68672
  },
  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,
      26,
      27,
      28,
      29,
      30
    },
    element {
      cl,
      cl,
      o,
      o,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      10,
      11,
      11,
      12,
      12,
      14,
      14,
      15,
      16,
      16,
      17,
      17,
      19,
      19,
      20,
      20,
      21
    },
    aid2 {
      15,
      18,
      12,
      30,
      13,
      10,
      13,
      23,
      8,
      12,
      9,
      18,
      9,
      11,
      10,
      14,
      15,
      16,
      13,
      22,
      17,
      24,
      19,
      20,
      25,
      18,
      26,
      21,
      27,
      21,
      28,
      29
    },
    order {
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 12,
      above 3,
      top 6,
      bottom 13,
      below 22,
      parity any,
      type tetrahedral
    }
  },
  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,
        26,
        27,
        28,
        29,
        30
      },
      conformers {
        {
          x {
            { 663, 10, -2 },
            { 81647, 10, -4 },
            { 231, 10, -2 },
            { 31204, 10, -4 },
            { 47188, 10, -4 },
            { 37439, 10, -4 },
            { 63946, 10, -4 },
            { 47188, 10, -4 },
            { 55006, 10, -4 },
            { 55006, 10, -4 },
            { 49413, 10, -4 },
            { 331, 10, -2 },
            { 37439, 10, -4 },
            { 63946, 10, -4 },
            { 58969, 10, -4 },
            { 42083, 10, -4 },
            { 73006, 10, -4 },
            { 73006, 10, -4 },
            { 61194, 10, -4 },
            { 44308, 10, -4 },
            { 53864, 10, -4 },
            { 29801, 10, -4 },
            { 48568, 10, -4 },
            { 63874, 10, -4 },
            { 36158, 10, -4 },
            { 78364, 10, -4 },
            { 67119, 10, -4 },
            { 39763, 10, -4 },
            { 55243, 10, -4 },
            { 2, 10, 0 }
          },
          y {
            { 5528, 10, -4 },
            { -136, 10, -3 },
            { -11602, 10, -4 },
            { -2843, 10, -3 },
            { -22836, 10, -4 },
            { -2592, 10, -4 },
            { -1255, 10, -4 },
            { -367, 10, -4 },
            { -6602, 10, -4 },
            { -16602, 10, -4 },
            { 9383, 10, -4 },
            { -11602, 10, -4 },
            { -20611, 10, -4 },
            { -21948, 10, -4 },
            { 1233, 10, -3 },
            { 16184, 10, -4 },
            { -1681, 10, -3 },
            { -6393, 10, -4 },
            { 22079, 10, -4 },
            { 25934, 10, -4 },
            { 28881, 10, -4 },
            { -6352, 10, -4 },
            { -28881, 10, -4 },
            { -28148, 10, -4 },
            { 14357, 10, -4 },
            { -1993, 10, -3 },
            { 23907, 10, -4 },
            { 30151, 10, -4 },
            { 34926, 10, -4 },
            { -6232, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              wavy,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              7,
              7,
              9,
              10,
              11,
              11,
              12,
              14,
              15,
              16,
              17,
              19,
              20
            },
            aid2 {
              9,
              18,
              10,
              14,
              15,
              16,
              3,
              17,
              19,
              20,
              18,
              21,
              21
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2010.01.29"
      },
      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 { 446, 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 4
    },
    {
      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 2
    },
    {
      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 '00000371C07330000600000000000000000000000000000000003C4000
00040000000001C000001E02100800000C0AE19E2630C092C81200A80325725402828020211720
089820F076980A70E2C19391942008609400D8C8071080C00E0000000000010000000000000002
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 "7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydropyrido[3,2-
e][1,4]diazepin-2-one"
    },
    {
      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 "7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydropyrido[3,2-
e][1,4]diazepin-2-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydropyrido[3,2-
e][1,4]diazepin-2-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "7-chloranyl-5-(2-chlorophenyl)-3-oxidanyl-1,3-dihydropyrido[
3,2-e][1,4]diazepin-2-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydropyrido[3,2-
e][1,4]diazepin-2-one"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C14H9Cl2N3O2/c15-8-4-2-1-3-7(8)11-12-9(5-6-10(16)18
-12)17-13(20)14(21)19-11/h1-6,14,21H,(H,17,20)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "JEJOFYTVMFVKQA-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 { 27, 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 { 321007182, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C14H9Cl2N3O2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 32214616, 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=NC(C(=O)NC3=C2N=C(C=C3)Cl)O)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=NC(C(=O)NC3=C2N=C(C=C3)Cl)O)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 { 746, 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 { 321007182, 10, -6 }
    }
  },
  count {
    heavy-atom 21,
    atom-chiral 1,
    atom-chiral-def 0,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 27
  }
}