PC-Compounds ::= {
  {
    id {
      id cid 3985598
    },
    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
      },
      element {
        i,
        br,
        o,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        11,
        11,
        12,
        12,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        22,
        22,
        23,
        23,
        25,
        25,
        25,
        26,
        26,
        26
      },
      aid2 {
        21,
        24,
        16,
        25,
        10,
        13,
        20,
        40,
        8,
        10,
        11,
        13,
        28,
        10,
        12,
        13,
        18,
        19,
        14,
        27,
        15,
        17,
        16,
        29,
        20,
        21,
        30,
        22,
        31,
        23,
        32,
        21,
        24,
        33,
        24,
        34,
        26,
        35,
        36,
        37,
        38,
        39
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 9,
        ltop 10,
        lbottom 13,
        right 12,
        rtop 14,
        rbottom 27,
        parity any,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 74888, 10, -4 },
              { 2181, 10, -3 },
              { 40246, 10, -4 },
              { 55293, 10, -4 },
              { 37692, 10, -4 },
              { 57567, 10, -4 },
              { 3808, 10, -3 },
              { 3308, 10, -3 },
              { 48907, 10, -4 },
              { 47861, 10, -4 },
              { 34013, 10, -4 },
              { 57567, 10, -4 },
              { 39771, 10, -4 },
              { 57567, 10, -4 },
              { 48907, 10, -4 },
              { 48907, 10, -4 },
              { 66227, 10, -4 },
              { 24067, 10, -4 },
              { 3989, 10, -3 },
              { 57567, 10, -4 },
              { 66227, 10, -4 },
              { 2, 10, 0 },
              { 35823, 10, -4 },
              { 25878, 10, -4 },
              { 40246, 10, -4 },
              { 31586, 10, -4 },
              { 62936, 10, -4 },
              { 26914, 10, -4 },
              { 43537, 10, -4 },
              { 71597, 10, -4 },
              { 20423, 10, -4 },
              { 46056, 10, -4 },
              { 13834, 10, -4 },
              { 39467, 10, -4 },
              { 46352, 10, -4 },
              { 42367, 10, -4 },
              { 34686, 10, -4 },
              { 26217, 10, -4 },
              { 28486, 10, -4 },
              { 62936, 10, -4 }
            },
            y {
              { 34283, 10, -4 },
              { -49283, 10, -4 },
              { 34283, 10, -4 },
              { -17353, 10, -4 },
              { 13132, 10, -4 },
              { 44283, 10, -4 },
              { -12741, 10, -4 },
              { -4081, 10, -4 },
              { -717, 10, -4 },
              { -10662, 10, -4 },
              { -21877, 10, -4 },
              { 4283, 10, -4 },
              { 335, 10, -3 },
              { 14283, 10, -4 },
              { 19283, 10, -4 },
              { 29283, 10, -4 },
              { 19283, 10, -4 },
              { -22922, 10, -4 },
              { -29967, 10, -4 },
              { 34283, 10, -4 },
              { 29283, 10, -4 },
              { -32058, 10, -4 },
              { -39102, 10, -4 },
              { -40148, 10, -4 },
              { 44283, 10, -4 },
              { 49283, 10, -4 },
              { 1183, 10, -4 },
              { -3433, 10, -4 },
              { 16183, 10, -4 },
              { 16183, 10, -4 },
              { -17906, 10, -4 },
              { -29319, 10, -4 },
              { -32706, 10, -4 },
              { -44118, 10, -4 },
              { 43206, 10, -4 },
              { 50109, 10, -4 },
              { 54652, 10, -4 },
              { 52383, 10, -4 },
              { 43914, 10, -4 },
              { 47383, 10, -4 }
            },
            style {
              annotation {
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                9,
                11,
                11,
                14,
                14,
                15,
                16,
                17,
                18,
                19,
                20,
                22,
                23
              },
              aid2 {
                12,
                18,
                19,
                15,
                17,
                16,
                20,
                21,
                22,
                23,
                21,
                24,
                24
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 58, 10, 1 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 4
      },
      {
        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 "2021.05.07"
        },
        value binary '00000371C07B38000012000000000000000000000001600000003060
00000000000000014000001E0078080001AC0CA3980232C682620600880225525000820C002122
041AA80106ECE80D262ACEF19B86782BE4C411CBFB9790C0100E20002100000040004000420000
008000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-(4-bromophenyl)-4-[(3-ethoxy-4-hydroxy-5-iodo-phenyl)met
hylene]pyrazolidine-3,5-dione"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-(4-bromophenyl)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)meth
ylidene]pyrazolidine-3,5-dione"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-(4-bromophenyl)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)meth
ylidene]pyrazolidine-3,5-dione"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-(4-bromophenyl)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)meth
ylidene]pyrazolidine-3,5-dione"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-(4-bromophenyl)-4-[(3-ethoxy-5-iodanyl-4-oxidanyl-phenyl
)methylidene]pyrazolidine-3,5-dione"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-(4-bromophenyl)-4-(3-ethoxy-4-hydroxy-5-iodo-benzylidene
)pyrazolidine-3,5-quinone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C18H14BrIN2O4/c1-2-26-15-9-10(8-14(20)16(15)23)7-
13-17(24)21-22(18(13)25)12-5-3-11(19)4-6-12/h3-9,23H,2H2,1H3,(H,21,24)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "GUEHWHYYCGCTCY-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 41, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "527.91817"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H14BrIN2O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "529.1"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCOC1=C(C(=CC(=C1)C=C2C(=O)NN(C2=O)C3=CC=C(C=C3)Br)I)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCOC1=C(C(=CC(=C1)C=C2C(=O)NN(C2=O)C3=CC=C(C=C3)Br)I)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 789, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "527.91817"
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}