PC-Compounds ::= {
  {
    id {
      id cid 24792363
    },
    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,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44
      },
      element {
        br,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value -1
        },
        {
          aid 4,
          value -1
        },
        {
          aid 6,
          value 1
        },
        {
          aid 8,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28
      },
      aid2 {
        12,
        17,
        8,
        8,
        9,
        10,
        13,
        17,
        23,
        37,
        22,
        12,
        29,
        30,
        11,
        31,
        15,
        17,
        14,
        16,
        32,
        18,
        19,
        16,
        33,
        34,
        20,
        35,
        21,
        36,
        22,
        38,
        22,
        39,
        24,
        25,
        26,
        40,
        27,
        41,
        28,
        42,
        28,
        43,
        44
      },
      order {
        double,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44
        },
        conformers {
          {
            x {
              { 9136, 10, -3 },
              { 65991, 10, -4 },
              { 2269, 10, -3 },
              { 65991, 10, -4 },
              { 48671, 10, -4 },
              { 48671, 10, -4 },
              { 3135, 10, -3 },
              { 57331, 10, -4 },
              { 48671, 10, -4 },
              { 4001, 10, -3 },
              { 4001, 10, -3 },
              { 57331, 10, -4 },
              { 57331, 10, -4 },
              { 57331, 10, -4 },
              { 48671, 10, -4 },
              { 57331, 10, -4 },
              { 3135, 10, -3 },
              { 48671, 10, -4 },
              { 65991, 10, -4 },
              { 48671, 10, -4 },
              { 65991, 10, -4 },
              { 57331, 10, -4 },
              { 2269, 10, -3 },
              { 1403, 10, -3 },
              { 2269, 10, -3 },
              { 5369, 10, -4 },
              { 1403, 10, -3 },
              { 5369, 10, -4 },
              { 42565, 10, -4 },
              { 4655, 10, -3 },
              { 34641, 10, -4 },
              { 627, 10, -2 },
              { 48671, 10, -4 },
              { 627, 10, -2 },
              { 43301, 10, -4 },
              { 7136, 10, -3 },
              { 3672, 10, -3 },
              { 43301, 10, -4 },
              { 7136, 10, -3 },
              { 1403, 10, -3 },
              { 28059, 10, -4 },
              { 0, 10, 0 },
              { 1403, 10, -3 },
              { 0, 10, 0 }
            },
            y {
              { 556, 10, -2 },
              { 5, 10, 0 },
              { 75, 10, -1 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 6, 10, 0 },
              { 9, 10, 0 },
              { 5, 10, -1 },
              { 5, 10, 0 },
              { 65, 10, -1 },
              { 75, 10, -1 },
              { 45, 10, -1 },
              { 65, 10, -1 },
              { 35, 10, -1 },
              { 8, 10, 0 },
              { 75, 10, -1 },
              { 8, 10, 0 },
              { 3, 10, 0 },
              { 3, 10, 0 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 15, 10, -1 },
              { 95, 10, -1 },
              { 9, 10, 0 },
              { 105, 10, -1 },
              { 95, 10, -1 },
              { 11, 10, 0 },
              { 105, 10, -1 },
              { 51077, 10, -4 },
              { 44174, 10, -4 },
              { 619, 10, -2 },
              { 619, 10, -2 },
              { 862, 10, -2 },
              { 781, 10, -2 },
              { 331, 10, -2 },
              { 331, 10, -2 },
              { 931, 10, -2 },
              { 169, 10, -2 },
              { 169, 10, -2 },
              { 838, 10, -2 },
              { 1081, 10, -2 },
              { 919, 10, -2 },
              { 1162, 10, -2 },
              { 1081, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                6,
                10,
                11,
                13,
                14,
                14,
                15,
                18,
                19,
                20,
                21,
                23,
                23,
                24,
                25,
                26,
                27
              },
              aid2 {
                10,
                13,
                11,
                15,
                16,
                18,
                19,
                16,
                20,
                21,
                22,
                22,
                24,
                25,
                26,
                27,
                28,
                28
              }
            }
          }
        }
      }
    },
    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 { 534, 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 5
      },
      {
        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 5
      },
      {
        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 '00000371E07B38000010000000000000000000000000000000003C60
8000000000000001D000001E00140000000C0CC19A043CC093DC5000A902B57757008280203502
2028D821B864DA0820FAC0D5B1842188609400C8C9C71889809E08000000000000001000000000
000000000000000000'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 "1-[2-(4-nitrophenyl)-2-oxo-ethyl]-N-phenyl-pyridin-1-ium-3
-carboxamide;bromide"
      },
      {
        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 "1-[2-(4-nitrophenyl)-2-oxoethyl]-N-phenyl-3-pyridin-1-iumc
arboxamide;bromide"
      },
      {
        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 "1-[2-(4-nitrophenyl)-2-oxoethyl]-<I>N</I>-phenylpyridin-1-
ium-3-carboxamide;bromide"
      },
      {
        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 "1-[2-(4-nitrophenyl)-2-oxoethyl]-N-phenylpyridin-1-ium-3-c
arboxamide;bromide"
      },
      {
        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 "1-[2-(4-nitrophenyl)-2-oxidanylidene-ethyl]-N-phenyl-pyrid
in-1-ium-3-carboxamide;bromide"
      },
      {
        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 "1-[2-keto-2-(4-nitrophenyl)ethyl]-N-phenyl-pyridin-1-ium-3
-carboxamide;bromide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C20H15N3O4.BrH/c24-19(15-8-10-18(11-9-15)23(26)27
)14-22-12-4-5-16(13-22)20(25)21-17-6-2-1-3-7-17;/h1-13H,14H2;1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "BGTBWCULSYBBBU-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "441.03242"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C20H16BrN3O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "442.3"
      },
      {
        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)NC(=O)C2=C[N+](=CC=C2)CC(=O)C3=CC=C(C=C3)[N+]
(=O)[O-].[Br-]"
      },
      {
        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)NC(=O)C2=C[N+](=CC=C2)CC(=O)C3=CC=C(C=C3)[N+]
(=O)[O-].[Br-]"
      },
      {
        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 { 959, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "441.03242"
      }
    },
    count {
      heavy-atom 28,
      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 2,
      tautomers -1
    }
  }
}