PC-Compounds ::= {
  {
    id {
      id cid 44147293
    },
    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
      },
      element {
        s,
        s,
        na,
        na,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        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
      },
      charge {
        {
          aid 3,
          value 1
        },
        {
          aid 4,
          value 1
        },
        {
          aid 6,
          value -1
        },
        {
          aid 9,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        2,
        5,
        5,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        28
      },
      aid2 {
        6,
        7,
        8,
        19,
        9,
        10,
        11,
        25,
        18,
        39,
        15,
        23,
        34,
        14,
        16,
        18,
        17,
        20,
        16,
        21,
        29,
        19,
        30,
        22,
        22,
        21,
        31,
        32,
        33,
        24,
        26,
        25,
        35,
        27,
        28,
        36,
        28,
        37,
        38
      },
      order {
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 3732, 10, -3 },
              { 107378, 10, -4 },
              { 116096, 10, -4 },
              { 2, 10, 0 },
              { 54641, 10, -4 },
              { 2866, 10, -3 },
              { 3232, 10, -3 },
              { 4232, 10, -3 },
              { 107417, 10, -4 },
              { 117378, 10, -4 },
              { 97378, 10, -4 },
              { 89942, 10, -4 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 81301, 10, -4 },
              { 72241, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 72241, 10, -4 },
              { 81301, 10, -4 },
              { 45981, 10, -4 },
              { 98622, 10, -4 },
              { 9866, 10, -3 },
              { 10734, 10, -3 },
              { 107263, 10, -4 },
              { 115981, 10, -4 },
              { 115942, 10, -4 },
              { 72169, 10, -4 },
              { 54641, 10, -4 },
              { 72169, 10, -4 },
              { 86659, 10, -4 },
              { 40611, 10, -4 },
              { 89918, 10, -4 },
              { 93303, 10, -4 },
              { 107239, 10, -4 },
              { 121362, 10, -4 },
              { 121299, 10, -4 },
              { 49272, 10, -4 }
            },
            y {
              { 4221, 10, -4 },
              { 13913, 10, -4 },
              { 28879, 10, -4 },
              { 4221, 10, -4 },
              { -25779, 10, -4 },
              { 9221, 10, -4 },
              { -4439, 10, -4 },
              { 12881, 10, -4 },
              { 23912, 10, -4 },
              { 13874, 10, -4 },
              { 13951, 10, -4 },
              { -1602, 10, -3 },
              { -10779, 10, -4 },
              { -779, 10, -4 },
              { -10987, 10, -4 },
              { -16126, 10, -4 },
              { 4221, 10, -4 },
              { -15779, 10, -4 },
              { -779, 10, -4 },
              { 4568, 10, -4 },
              { -571, 10, -4 },
              { -10779, 10, -4 },
              { -11054, 10, -4 },
              { -1054, 10, -4 },
              { 3913, 10, -4 },
              { -16087, 10, -4 },
              { -1121, 10, -4 },
              { -11121, 10, -4 },
              { -22325, 10, -4 },
              { 10421, 10, -4 },
              { 10767, 10, -4 },
              { 255, 10, -3 },
              { -13879, 10, -4 },
              { -2222, 10, -3 },
              { 2067, 10, -4 },
              { -22287, 10, -4 },
              { 1959, 10, -4 },
              { -14241, 10, -4 },
              { -28879, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                13,
                13,
                13,
                14,
                14,
                15,
                15,
                17,
                18,
                19,
                20,
                23,
                23,
                24,
                25,
                26,
                27
              },
              aid2 {
                14,
                16,
                18,
                17,
                20,
                16,
                21,
                19,
                22,
                22,
                21,
                24,
                26,
                25,
                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 { 671, 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 8
      },
      {
        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 '00000371C07A38306000000000000000000000000000000000003060
C0000000000000C15400001E04100800000C0C81D80030C7C2C00202800224424070C200402122
00088818066C88082662C2919384700C64D011C8D807B0C0B00E980001C4201800003000038840
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-(3-sulfonatoanilino)naphthalene-2-sul
fonate"
      },
      {
        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-(3-sulfonatoanilino)-2-naphthalenesul
fonate"
      },
      {
        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-(3-sulfonatoanilino)naphthalene-2-sul
fonate"
      },
      {
        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-(3-sulfonatoanilino)naphthalene-2-sul
fonate"
      },
      {
        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-[(3-sulfonatophenyl)amino]naphthalen
e-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-(3-sulfonatoanilino)naphthalene-2-sul
fonate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C16H13NO7S2.2Na/c18-16-9-14(26(22,23)24)6-10-4-5-
12(8-15(10)16)17-11-2-1-3-13(7-11)25(19,20)21;;/h1-9,17-18H,(H,19,20,21)(H,22,
23,24);;/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 "RUFRBLXRAZYUDD-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 "438.97723260"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C16H11NNa2O7S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "439.4"
      },
      {
        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(=CC(=C1)S(=O)(=O)[O-])NC2=CC3=C(C=C(C=C3C=C2)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(=CC(=C1)S(=O)(=O)[O-])NC2=CC3=C(C=C(C=C3C=C2)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 { 163, 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 "438.97723260"
      }
    },
    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 3,
      tautomers 2
    }
  }
}