PC-Compounds ::= {
  {
    id {
      id cid 6282
    },
    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,
        45,
        46
      },
      element {
        br,
        br,
        br,
        br,
        s,
        s,
        na,
        na,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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
      },
      charge {
        {
          aid 7,
          value 1
        },
        {
          aid 8,
          value 1
        },
        {
          aid 13,
          value -1
        },
        {
          aid 14,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        31,
        32,
        33,
        35,
        35,
        36,
        36
      },
      aid2 {
        25,
        30,
        33,
        34,
        13,
        15,
        16,
        31,
        14,
        17,
        18,
        32,
        19,
        24,
        24,
        37,
        45,
        38,
        46,
        20,
        21,
        22,
        23,
        25,
        26,
        28,
        27,
        29,
        24,
        30,
        33,
        31,
        39,
        32,
        40,
        35,
        41,
        36,
        42,
        34,
        37,
        38,
        34,
        37,
        43,
        38,
        44
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        double,
        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,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46
        },
        conformers {
          {
            x {
              { 3232, 10, -3 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 87065, 10, -4 },
              { 62704, 10, -4 },
              { 66334, 10, -4 },
              { 88845, 10, -4 },
              { 61279, 10, -4 },
              { 5855, 10, -3 },
              { 95231, 10, -4 },
              { 43148, 10, -4 },
              { 92928, 10, -4 },
              { 69408, 10, -4 },
              { 78964, 10, -4 },
              { 95165, 10, -4 },
              { 55284, 10, -4 },
              { 70124, 10, -4 },
              { 55443, 10, -4 },
              { 45981, 10, -4 },
              { 6539, 10, -3 },
              { 52369, 10, -4 },
              { 45981, 10, -4 },
              { 55443, 10, -4 },
              { 3732, 10, -3 },
              { 71254, 10, -4 },
              { 59073, 10, -4 },
              { 69473, 10, -4 },
              { 42591, 10, -4 },
              { 3732, 10, -3 },
              { 81201, 10, -4 },
              { 56, 10, -1 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 7942, 10, -3 },
              { 39518, 10, -4 },
              { 85284, 10, -4 },
              { 46222, 10, -4 },
              { 68722, 10, -4 },
              { 65136, 10, -4 },
              { 65838, 10, -4 },
              { 38435, 10, -4 },
              { 81952, 10, -4 },
              { 33455, 10, -4 },
              { 97763, 10, -4 },
              { 37086, 10, -4 }
            },
            y {
              { 896, 10, -4 },
              { -37764, 10, -4 },
              { -7764, 10, -4 },
              { -27764, 10, -4 },
              { -23862, 10, -4 },
              { 24154, 10, -4 },
              { 4109, 10, -3 },
              { -4109, 10, -3 },
              { -17764, 10, -4 },
              { -35317, 10, -4 },
              { -5605, 10, -4 },
              { 28347, 10, -4 },
              { -31962, 10, -4 },
              { 31574, 10, -4 },
              { -29725, 10, -4 },
              { -17998, 10, -4 },
              { 30859, 10, -4 },
              { 1745, 10, -3 },
              { -9717, 10, -4 },
              { -12764, 10, -4 },
              { -8689, 10, -4 },
              { -201, 10, -4 },
              { -22764, 10, -4 },
              { -25812, 10, -4 },
              { -7764, 10, -4 },
              { -16789, 10, -4 },
              { 7219, 10, -4 },
              { 439, 10, -4 },
              { 1895, 10, -4 },
              { -27764, 10, -4 },
              { -15761, 10, -4 },
              { 16735, 10, -4 },
              { -12764, 10, -4 },
              { -22764, 10, -4 },
              { 1468, 10, -4 },
              { 11411, 10, -4 },
              { -6633, 10, -4 },
              { 18831, 10, -4 },
              { -22449, 10, -4 },
              { 5919, 10, -4 },
              { 5462, 10, -4 },
              { -2705, 10, -4 },
              { 7127, 10, -4 },
              { 1271, 10, -3 },
              { 55, 10, -4 },
              { 29646, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                20,
                20,
                21,
                21,
                22,
                22,
                23,
                25,
                26,
                27,
                28,
                29,
                30,
                31,
                32,
                33,
                35,
                36
              },
              aid2 {
                23,
                25,
                26,
                28,
                27,
                29,
                30,
                33,
                31,
                32,
                35,
                36,
                34,
                37,
                38,
                34,
                37,
                38
              }
            }
          }
        }
      }
    },
    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 { 994, 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 10
      },
      {
        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 2
      },
      {
        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 2
      },
      {
        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 '00000371C0783C30601C000000000000000000000001200000003060
C0000000000048015000001A0440080001AC4480D800300F80000602880220D208704200402420
0408881B0608E808263282351A82710024C01108BB178AE8FC8EA20004900030A0014400092000
614002000000000000'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 "disodium;2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-su
lfonato-phenyl)-3-oxo-isobenzofuran-1-yl]benzenesulfonate"
      },
      {
        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 "disodium;2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-su
lfonatophenyl)-3-oxo-1-isobenzofuranyl]benzenesulfonate"
      },
      {
        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 "disodium;2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-su
lfonatophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonate"
      },
      {
        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 "disodium;2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-su
lfonatophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonate"
      },
      {
        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 "disodium;2-oxidanyl-5-[4,5,6,7-tetrakis(bromanyl)-3-oxidan
ylidene-1-(4-oxidanyl-3-sulfonato-phenyl)-2-benzofuran-1-yl]benzenesulfonate"
      },
      {
        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 "disodium;2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-su
lfonato-phenyl)-3-keto-phthalan-1-yl]besylate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C20H10Br4O10S2.2Na/c21-15-13-14(16(22)18(24)17(15
)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)3
3;;/h1-6,25-26H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "GHAFORRTMVIXHS-UHFFFAOYSA-L"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "837.60468"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C20H8Br4Na2O10S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "838.0"
      },
      {
        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=C1C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)C(=O)O2)C4=CC(=
C(C=C4)O)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]"
      },
      {
        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=C1C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)C(=O)O2)C4=CC(=
C(C=C4)O)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]"
      },
      {
        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 { 198, 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 "833.60878"
      }
    },
    count {
      heavy-atom 38,
      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 3,
      tautomers -1
    }
  }
}