PC-Compounds ::= {
  {
    id {
      id cid 12583789
    },
    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
      },
      element {
        br,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        13,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24
      },
      aid2 {
        14,
        12,
        5,
        7,
        10,
        11,
        20,
        6,
        9,
        8,
        11,
        8,
        12,
        25,
        13,
        26,
        14,
        27,
        16,
        15,
        14,
        28,
        17,
        18,
        19,
        29,
        21,
        30,
        22,
        31,
        23,
        32,
        23,
        33,
        24,
        34,
        24,
        35,
        36,
        37
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 51871, 10, -4 },
              { 45981, 10, -4 },
              { 51871, 10, -4 },
              { 45981, 10, -4 },
              { 55443, 10, -4 },
              { 55443, 10, -4 },
              { 61279, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 5855, 10, -3 },
              { 5855, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 68335, 10, -4 },
              { 68335, 10, -4 },
              { 75013, 10, -4 },
              { 71441, 10, -4 },
              { 71441, 10, -4 },
              { 54978, 10, -4 },
              { 84798, 10, -4 },
              { 81226, 10, -4 },
              { 64763, 10, -4 },
              { 87905, 10, -4 },
              { 67479, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 23291, 10, -4 },
              { 72475, 10, -4 },
              { 73087, 10, -4 },
              { 67301, 10, -4 },
              { 77508, 10, -4 },
              { 50837, 10, -4 },
              { 88939, 10, -4 },
              { 83152, 10, -4 },
              { 66689, 10, -4 },
              { 93972, 10, -4 }
            },
            y {
              { -1269, 10, -3 },
              { -27686, 10, -4 },
              { -769, 10, -3 },
              { 22305, 10, -4 },
              { 231, 10, -3 },
              { 5357, 10, -4 },
              { -10738, 10, -4 },
              { -269, 10, -3 },
              { 731, 10, -3 },
              { -1269, 10, -3 },
              { 14862, 10, -4 },
              { -20243, 10, -4 },
              { 231, 10, -3 },
              { -769, 10, -3 },
              { -22305, 10, -4 },
              { 16924, 10, -4 },
              { -14862, 10, -4 },
              { -3181, 10, -3 },
              { 2643, 10, -3 },
              { 3181, 10, -3 },
              { -16924, 10, -4 },
              { -33872, 10, -4 },
              { 33872, 10, -4 },
              { -2643, 10, -3 },
              { -269, 10, -3 },
              { 1351, 10, -3 },
              { -1889, 10, -3 },
              { 541, 10, -3 },
              { 1231, 10, -3 },
              { -8969, 10, -4 },
              { -36425, 10, -4 },
              { 27708, 10, -4 },
              { 36425, 10, -4 },
              { -1231, 10, -3 },
              { -39766, 10, -4 },
              { 39766, 10, -4 },
              { -27708, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                3,
                4,
                4,
                5,
                5,
                6,
                7,
                9,
                10,
                11,
                13,
                15,
                15,
                16,
                17,
                18,
                19,
                20,
                21,
                22
              },
              aid2 {
                5,
                7,
                10,
                11,
                20,
                6,
                9,
                8,
                8,
                13,
                14,
                16,
                14,
                17,
                18,
                19,
                21,
                22,
                23,
                23,
                24,
                24
              }
            }
          }
        }
      }
    },
    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 { 451, 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 2
      },
      {
        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 0
      },
      {
        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 3
      },
      {
        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 '00000371C07B20000010000000000000000000000001600000003C58
8000000000005801FC00001E0040000001AC0CC19E043CC0B30C1800A803B47744008280203702
2408D821B864F80820F2C0D5B1842108608000C8CB971889C09E00000000000000000000000000
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 "[6-bromo-1-(2-pyridyl)indolizin-3-yl]-phenyl-methanone"
      },
      {
        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 "[6-bromo-1-(2-pyridinyl)-3-indolizinyl]-phenylmethanone"
      },
      {
        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 "(6-bromo-1-pyridin-2-ylindolizin-3-yl)-phenylmethanone"
      },
      {
        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 "(6-bromo-1-pyridin-2-ylindolizin-3-yl)-phenylmethanone"
      },
      {
        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 "(6-bromanyl-1-pyridin-2-yl-indolizin-3-yl)-phenyl-methanone"
      },
      {
        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 "[6-bromo-1-(2-pyridyl)indolizin-3-yl]-phenyl-methanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C20H13BrN2O/c21-15-9-10-18-16(17-8-4-5-11-22-17)1
2-19(23(18)13-15)20(24)14-6-2-1-3-7-14/h1-13H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "KEFVILGOXXSSQP-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 55, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "376.02113"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C20H13BrN2O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "377.2"
      },
      {
        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)C(=O)C2=CC(=C3N2C=C(C=C3)Br)C4=CC=CC=N4"
      },
      {
        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)C(=O)C2=CC(=C3N2C=C(C=C3)Br)C4=CC=CC=N4"
      },
      {
        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 { 344, 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 "376.02113"
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}