PC-Compounds ::= {
  {
    id {
      id cid 21740
    },
    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,
        31,
        32,
        33,
        34,
        35
      },
      element {
        k,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value 1
        },
        {
          aid 3,
          value -1
        },
        {
          aid 5,
          value -1
        },
        {
          aid 9,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        2,
        3,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        21,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        16,
        22,
        22,
        9,
        9,
        12,
        16,
        28,
        11,
        13,
        18,
        11,
        12,
        15,
        14,
        17,
        16,
        22,
        26,
        20,
        21,
        18,
        27,
        19,
        29,
        19,
        30,
        23,
        31,
        24,
        32,
        25,
        33,
        25,
        34,
        35
      },
      order {
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 8,
        top 16,
        bottom 22,
        below 26,
        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,
          31,
          32,
          33,
          34,
          35
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 43104, 10, -4 },
              { 3, 10, 0 },
              { 3, 10, 0 },
              { 102227, 10, -4 },
              { 93509, 10, -4 },
              { 59088, 10, -4 },
              { 49339, 10, -4 },
              { 93547, 10, -4 },
              { 66906, 10, -4 },
              { 59088, 10, -4 },
              { 66906, 10, -4 },
              { 45, 10, -1 },
              { 61313, 10, -4 },
              { 75846, 10, -4 },
              { 49339, 10, -4 },
              { 75846, 10, -4 },
              { 84906, 10, -4 },
              { 84906, 10, -4 },
              { 53983, 10, -4 },
              { 70869, 10, -4 },
              { 35, 10, -1 },
              { 56208, 10, -4 },
              { 73094, 10, -4 },
              { 65764, 10, -4 },
              { 41701, 10, -4 },
              { 75774, 10, -4 },
              { 60468, 10, -4 },
              { 75774, 10, -4 },
              { 90264, 10, -4 },
              { 48058, 10, -4 },
              { 75414, 10, -4 },
              { 51663, 10, -4 },
              { 79019, 10, -4 },
              { 67143, 10, -4 }
            },
            y {
              { -2941, 10, -4 },
              { -2843, 10, -3 },
              { -2941, 10, -4 },
              { -20262, 10, -4 },
              { -6327, 10, -4 },
              { 864, 10, -3 },
              { -22836, 10, -4 },
              { -2592, 10, -4 },
              { -136, 10, -3 },
              { -6602, 10, -4 },
              { -367, 10, -4 },
              { -16602, 10, -4 },
              { -11602, 10, -4 },
              { 9383, 10, -4 },
              { -1255, 10, -4 },
              { -20611, 10, -4 },
              { -21948, 10, -4 },
              { -6393, 10, -4 },
              { -1681, 10, -3 },
              { 16184, 10, -4 },
              { 1233, 10, -3 },
              { -11602, 10, -4 },
              { 25934, 10, -4 },
              { 22079, 10, -4 },
              { 28881, 10, -4 },
              { -6352, 10, -4 },
              { 4945, 10, -4 },
              { -28881, 10, -4 },
              { -28148, 10, -4 },
              { -1993, 10, -3 },
              { 14357, 10, -4 },
              { 8113, 10, -4 },
              { 30151, 10, -4 },
              { 23907, 10, -4 },
              { 34926, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                10,
                10,
                12,
                13,
                14,
                14,
                15,
                17,
                18,
                20,
                21,
                23,
                24
              },
              aid2 {
                12,
                15,
                17,
                22,
                20,
                21,
                18,
                19,
                19,
                23,
                24,
                25,
                25
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 559, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 6
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value binary '00000371C07B38000040000000000000000000000000000000003060
00000400000000014000001E00140000000C28C1980430C882D04000A90325F25F008200002102
00288801A0649A0A60AEC8919194200862B400C8C8071080C00E00008040000200000001008000
040000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "potassium;7-nitro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiaz
epine-3-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "potassium;7-nitro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiaz
epine-3-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "potassium;7-nitro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiaz
epine-3-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "potassium;7-nitro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiaz
epine-3-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "potassium;7-nitro-2-oxidanylidene-5-phenyl-1,3-dihydro-1,4
-benzodiazepine-3-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "potassium;2-keto-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodia
zepine-3-carboxylate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C16H11N3O5.K/c20-15-14(16(21)22)18-13(9-4-2-1-3-5
-9)11-8-10(19(23)24)6-7-12(11)17-15;/h1-8,14H,(H,17,20)(H,21,22);/q;+1/p-1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "LRJCOMWQVVMARP-UHFFFAOYSA-M"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "363.02575191"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C16H10KN3O5"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "363.37"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)[N+](=O)[O-])C(=O)[
O-].[K+]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)[N+](=O)[O-])C(=O)[
O-].[K+]"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 127, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "363.02575191"
      }
    },
    count {
      heavy-atom 25,
      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 2,
      tautomers -1
    }
  }
}