PC-Compounds ::= {
  {
    id {
      id cid 44153186
    },
    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 {
        s,
        s,
        na,
        na,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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
      },
      charge {
        {
          aid 3,
          value 1
        },
        {
          aid 4,
          value 1
        },
        {
          aid 7,
          value -1
        },
        {
          aid 8,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        2,
        5,
        5,
        6,
        6,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        26,
        27,
        28,
        28,
        29,
        29,
        30,
        31,
        32,
        33
      },
      aid2 {
        7,
        9,
        10,
        30,
        8,
        11,
        12,
        31,
        24,
        45,
        25,
        46,
        18,
        19,
        36,
        16,
        20,
        24,
        17,
        21,
        25,
        22,
        28,
        23,
        29,
        20,
        26,
        21,
        27,
        34,
        35,
        26,
        37,
        27,
        38,
        32,
        33,
        41,
        42,
        30,
        39,
        31,
        40,
        32,
        33,
        43,
        44
      },
      order {
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        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 {
              { 3732, 10, -3 },
              { 142719, 10, -4 },
              { 2, 10, 0 },
              { 160039, 10, -4 },
              { 54641, 10, -4 },
              { 125167, 10, -4 },
              { 2866, 10, -3 },
              { 151417, 10, -4 },
              { 3232, 10, -3 },
              { 4232, 10, -3 },
              { 147652, 10, -4 },
              { 137785, 10, -4 },
              { 89942, 10, -4 },
              { 63301, 10, -4 },
              { 116623, 10, -4 },
              { 63301, 10, -4 },
              { 1167, 10, -2 },
              { 81301, 10, -4 },
              { 98622, 10, -4 },
              { 72241, 10, -4 },
              { 107643, 10, -4 },
              { 72241, 10, -4 },
              { 107802, 10, -4 },
              { 54641, 10, -4 },
              { 125244, 10, -4 },
              { 81301, 10, -4 },
              { 98702, 10, -4 },
              { 54641, 10, -4 },
              { 125399, 10, -4 },
              { 45981, 10, -4 },
              { 13402, 10, -3 },
              { 45981, 10, -4 },
              { 133943, 10, -4 },
              { 72169, 10, -4 },
              { 107666, 10, -4 },
              { 89918, 10, -4 },
              { 72169, 10, -4 },
              { 107922, 10, -4 },
              { 54641, 10, -4 },
              { 125446, 10, -4 },
              { 86659, 10, -4 },
              { 93369, 10, -4 },
              { 40611, 10, -4 },
              { 139288, 10, -4 },
              { 49272, 10, -4 },
              { 130513, 10, -4 }
            },
            y {
              { 12376, 10, -4 },
              { 1197, 10, -3 },
              { 12376, 10, -4 },
              { 11837, 10, -4 },
              { -17624, 10, -4 },
              { -17895, 10, -4 },
              { 17376, 10, -4 },
              { 16903, 10, -4 },
              { 3716, 10, -4 },
              { 21037, 10, -4 },
              { 3272, 10, -4 },
              { 20669, 10, -4 },
              { -7865, 10, -4 },
              { -2624, 10, -4 },
              { -2829, 10, -4 },
              { 7376, 10, -4 },
              { 7171, 10, -4 },
              { -2832, 10, -4 },
              { -2898, 10, -4 },
              { -797, 10, -3 },
              { -8107, 10, -4 },
              { 12723, 10, -4 },
              { 12586, 10, -4 },
              { -7624, 10, -4 },
              { -7896, 10, -4 },
              { 7585, 10, -4 },
              { 7518, 10, -4 },
              { 12376, 10, -4 },
              { 12104, 10, -4 },
              { 7376, 10, -4 },
              { 7037, 10, -4 },
              { -2624, 10, -4 },
              { -2963, 10, -4 },
              { -1417, 10, -3 },
              { -14307, 10, -4 },
              { -14065, 10, -4 },
              { 18923, 10, -4 },
              { 18785, 10, -4 },
              { 18576, 10, -4 },
              { 18304, 10, -4 },
              { 10705, 10, -4 },
              { 10679, 10, -4 },
              { -5724, 10, -4 },
              { -6104, 10, -4 },
              { -20724, 10, -4 },
              { -21037, 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 {
                14,
                14,
                14,
                15,
                15,
                15,
                16,
                16,
                17,
                17,
                18,
                18,
                19,
                19,
                22,
                23,
                24,
                25,
                28,
                29,
                30,
                31
              },
              aid2 {
                16,
                20,
                24,
                17,
                21,
                25,
                22,
                28,
                23,
                29,
                20,
                26,
                21,
                27,
                26,
                27,
                32,
                33,
                30,
                31,
                32,
                33
              }
            }
          }
        }
      }
    },
    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 { 755, 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 9
      },
      {
        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 3
      },
      {
        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 '00000371C07A3C306000000000000000000000000000000000003060
C1800000000000C15400001E04100800000C0C81D80030C7C2C00202800224424070C200402122
00088818066C88082662C2919384700864D011C8D807B0C0B00E980001C4001800003000038800
300000000000000000'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;4-hydroxy-6-[(8-hydroxy-6-sulfonato-2-naphthyl)am
ino]naphthalene-2-sulfonate"
      },
      {
        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;4-hydroxy-6-[(8-hydroxy-6-sulfonato-2-naphthaleny
l)amino]-2-naphthalenesulfonate"
      },
      {
        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;4-hydroxy-6-[(8-hydroxy-6-sulfonatonaphthalen-2-y
l)amino]naphthalene-2-sulfonate"
      },
      {
        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;4-hydroxy-6-[(8-hydroxy-6-sulfonatonaphthalen-2-y
l)amino]naphthalene-2-sulfonate"
      },
      {
        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;4-oxidanyl-6-[(8-oxidanyl-6-sulfonato-naphthalen-
2-yl)amino]naphthalene-2-sulfonate"
      },
      {
        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;4-hydroxy-6-[(8-hydroxy-6-sulfonato-2-naphthyl)am
ino]naphthalene-2-sulfonate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C20H15NO8S2.2Na/c22-19-9-15(30(24,25)26)5-11-1-3-
13(7-17(11)19)21-14-4-2-12-6-16(31(27,28)29)10-20(23)18(12)8-14;;/h1-10,21-23H
,(H,24,25,26)(H,27,28,29);;/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 "JZPHVWXAYIALON-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 "504.98779728"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C20H13NNa2O8S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "505.4"
      },
      {
        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(=CC2=C(C=C(C=C21)S(=O)(=O)[O-])O)NC3=CC4=C(C=C(C=C4C
=C3)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(=CC2=C(C=C(C=C21)S(=O)(=O)[O-])O)NC3=CC4=C(C=C(C=C4C
=C3)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 { 184, 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 "504.98779728"
      }
    },
    count {
      heavy-atom 33,
      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
    }
  }
}