PC-Compounds ::= {
  {
    id {
      id cid 91355
    },
    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,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        4,
        7,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        4,
        5,
        6,
        16,
        7,
        8,
        9,
        23,
        17,
        37,
        38,
        39,
        13,
        21,
        32,
        12,
        14,
        17,
        15,
        18,
        14,
        19,
        27,
        16,
        28,
        20,
        20,
        19,
        29,
        30,
        31,
        22,
        24,
        23,
        33,
        25,
        26,
        34,
        26,
        35,
        36
      },
      order {
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        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 {
              { 3403, 10, -3 },
              { 104087, 10, -4 },
              { 5135, 10, -3 },
              { 25369, 10, -4 },
              { 2903, 10, -3 },
              { 3903, 10, -3 },
              { 104126, 10, -4 },
              { 114087, 10, -4 },
              { 94088, 10, -4 },
              { 86651, 10, -4 },
              { 6001, 10, -3 },
              { 6001, 10, -3 },
              { 7801, 10, -3 },
              { 6895, 10, -3 },
              { 5135, 10, -3 },
              { 4269, 10, -3 },
              { 5135, 10, -3 },
              { 6895, 10, -3 },
              { 7801, 10, -3 },
              { 4269, 10, -3 },
              { 95331, 10, -4 },
              { 95369, 10, -4 },
              { 104049, 10, -4 },
              { 103972, 10, -4 },
              { 11269, 10, -3 },
              { 112651, 10, -4 },
              { 68878, 10, -4 },
              { 5135, 10, -3 },
              { 68878, 10, -4 },
              { 83368, 10, -4 },
              { 3732, 10, -3 },
              { 86628, 10, -4 },
              { 90012, 10, -4 },
              { 103948, 10, -4 },
              { 118071, 10, -4 },
              { 118009, 10, -4 },
              { 45981, 10, -4 },
              { 2, 10, 0 },
              { 109507, 10, -4 }
            },
            y {
              { 5165, 10, -4 },
              { 14856, 10, -4 },
              { -24835, 10, -4 },
              { 10165, 10, -4 },
              { -3496, 10, -4 },
              { 13825, 10, -4 },
              { 24856, 10, -4 },
              { 14818, 10, -4 },
              { 14895, 10, -4 },
              { -15077, 10, -4 },
              { -9835, 10, -4 },
              { 165, 10, -4 },
              { -10044, 10, -4 },
              { -15182, 10, -4 },
              { 5165, 10, -4 },
              { 165, 10, -4 },
              { -14835, 10, -4 },
              { 5511, 10, -4 },
              { 373, 10, -4 },
              { -9835, 10, -4 },
              { -1011, 10, -3 },
              { -11, 10, -3 },
              { 4856, 10, -4 },
              { -15144, 10, -4 },
              { -177, 10, -4 },
              { -10177, 10, -4 },
              { -21382, 10, -4 },
              { 11365, 10, -4 },
              { 11711, 10, -4 },
              { 3493, 10, -4 },
              { -12935, 10, -4 },
              { -21277, 10, -4 },
              { 301, 10, -3 },
              { -21344, 10, -4 },
              { 2902, 10, -4 },
              { -13298, 10, -4 },
              { -27935, 10, -4 },
              { 7065, 10, -4 },
              { 27935, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                11,
                11,
                11,
                12,
                12,
                13,
                13,
                15,
                16,
                17,
                18,
                21,
                21,
                22,
                23,
                24,
                25
              },
              aid2 {
                12,
                14,
                17,
                15,
                18,
                14,
                19,
                16,
                20,
                20,
                19,
                22,
                24,
                23,
                25,
                26,
                26
              }
            }
          }
        }
      }
    },
    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 { 697, 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 4
      },
      {
        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 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 "2021.10.14"
        },
        value binary '00000371C07A38006000000000000000000000000000000000003060
C0000000000000C15400001E04100800000C0C81D80030C7C2C00282800224424070C200402122
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 "4-hydroxy-6-(3-sulfoanilino)naphthalene-2-sulfonic acid"
      },
      {
        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 "4-hydroxy-6-(3-sulfoanilino)-2-naphthalenesulfonic acid"
      },
      {
        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 "4-hydroxy-6-(3-sulfoanilino)naphthalene-2-sulfonic acid"
      },
      {
        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 "4-hydroxy-6-(3-sulfoanilino)naphthalene-2-sulfonic acid"
      },
      {
        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 "4-oxidanyl-6-[(3-sulfophenyl)amino]naphthalene-2-sulfonic
 acid"
      },
      {
        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 "4-hydroxy-6-(3-sulfoanilino)naphthalene-2-sulfonic acid"
      },
      {
        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/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)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "LSDXXYNYKPLONE-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 1, 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 "395.01334410"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C16H13NO7S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "395.4"
      },
      {
        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"
      },
      {
        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"
      },
      {
        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 { 158, 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 "395.01334410"
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}