PC-Compounds ::= {
  {
    id {
      id cid 58612661
    },
    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,
        47
      },
      element {
        s,
        s,
        na,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        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,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 3,
          value 1
        },
        {
          aid 4,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        3,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        30,
        30,
        30
      },
      aid2 {
        4,
        5,
        6,
        9,
        10,
        13,
        4,
        11,
        13,
        23,
        24,
        10,
        12,
        11,
        14,
        15,
        17,
        16,
        15,
        31,
        32,
        18,
        19,
        33,
        34,
        35,
        21,
        36,
        22,
        37,
        21,
        22,
        23,
        38,
        39,
        40,
        26,
        27,
        28,
        29,
        30,
        28,
        41,
        29,
        42,
        43,
        44,
        45,
        46,
        47
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        ionic,
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        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,
          47
        },
        conformers {
          {
            x {
              { 3732, 10, -3 },
              { 55443, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 2732, 10, -3 },
              { 4732, 10, -3 },
              { 55443, 10, -4 },
              { 106279, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 61279, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 71279, 10, -4 },
              { 2, 10, 0 },
              { 76279, 10, -4 },
              { 76279, 10, -4 },
              { 91279, 10, -4 },
              { 86279, 10, -4 },
              { 86279, 10, -4 },
              { 101279, 10, -4 },
              { 116279, 10, -4 },
              { 136279, 10, -4 },
              { 121279, 10, -4 },
              { 121279, 10, -4 },
              { 131279, 10, -4 },
              { 131279, 10, -4 },
              { 146279, 10, -4 },
              { 3732, 10, -3 },
              { 23291, 10, -4 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 },
              { 73179, 10, -4 },
              { 73179, 10, -4 },
              { 89379, 10, -4 },
              { 89379, 10, -4 },
              { 104379, 10, -4 },
              { 118179, 10, -4 },
              { 118179, 10, -4 },
              { 134379, 10, -4 },
              { 134379, 10, -4 },
              { 146279, 10, -4 },
              { 152479, 10, -4 },
              { 146279, 10, -4 }
            },
            y {
              { 1116, 10, -3 },
              { -792, 10, -4 },
              { 2616, 10, -3 },
              { 2116, 10, -3 },
              { 1116, 10, -3 },
              { 1116, 10, -3 },
              { -16887, 10, -4 },
              { -175, 10, -2 },
              { 116, 10, -3 },
              { -384, 10, -3 },
              { -1384, 10, -3 },
              { -384, 10, -3 },
              { -884, 10, -3 },
              { -1884, 10, -3 },
              { -1384, 10, -3 },
              { -884, 10, -3 },
              { 116, 10, -3 },
              { -175, 10, -2 },
              { -179, 10, -4 },
              { -884, 10, -3 },
              { -175, 10, -2 },
              { -179, 10, -4 },
              { -884, 10, -3 },
              { -175, 10, -2 },
              { -175, 10, -2 },
              { -884, 10, -3 },
              { -2616, 10, -3 },
              { -884, 10, -3 },
              { -2616, 10, -3 },
              { -175, 10, -2 },
              { -2504, 10, -3 },
              { -1694, 10, -3 },
              { 653, 10, -3 },
              { 426, 10, -3 },
              { -4209, 10, -4 },
              { -22869, 10, -4 },
              { 519, 10, -3 },
              { -22869, 10, -4 },
              { 519, 10, -3 },
              { -347, 10, -3 },
              { -347, 10, -3 },
              { -3153, 10, -3 },
              { -347, 10, -3 },
              { -3153, 10, -3 },
              { -237, 10, -2 },
              { -175, 10, -2 },
              { -113, 10, -2 }
            },
            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 {
                2,
                2,
                7,
                7,
                9,
                9,
                10,
                11,
                12,
                14,
                16,
                16,
                18,
                19,
                20,
                20,
                24,
                24,
                25,
                25,
                26,
                27
              },
              aid2 {
                10,
                13,
                11,
                13,
                10,
                12,
                11,
                14,
                15,
                15,
                18,
                19,
                21,
                22,
                21,
                22,
                26,
                27,
                28,
                29,
                28,
                29
              }
            }
          }
        }
      }
    },
    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 { 683, 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 "2021.05.07"
        },
        value ival 6
      },
      {
        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 0
      },
      {
        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 '00000371E07B30206000000000000000000000000001600000003060
C000000000005801F400001C04000000000C08C15E0432C1B208100AA40334634470C3F0E0610A
380898343064980820A2E0919184200C608000E8C8071080000E48000080200403009000010040
080600000000000000'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 "sodium;6-methyl-2-[4-(p-tolyliminomethyl)phenyl]-1,3-benzo
thiazole-7-sulfonate"
      },
      {
        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 "sodium;6-methyl-2-[4-[(4-methylphenyl)iminomethyl]phenyl]-
1,3-benzothiazole-7-sulfonate"
      },
      {
        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 "sodium;6-methyl-2-[4-[(4-methylphenyl)iminomethyl]phenyl]-
1,3-benzothiazole-7-sulfonate"
      },
      {
        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 "sodium;6-methyl-2-[4-[(4-methylphenyl)iminomethyl]phenyl]-
1,3-benzothiazole-7-sulfonate"
      },
      {
        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 "sodium;6-methyl-2-[4-[(4-methylphenyl)iminomethyl]phenyl]-
1,3-benzothiazole-7-sulfonate"
      },
      {
        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 "sodium;6-methyl-2-[4-(p-tolyliminomethyl)phenyl]-1,3-benzo
thiazole-7-sulfonate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C22H18N2O3S2.Na/c1-14-3-10-18(11-4-14)23-13-16-6-
8-17(9-7-16)22-24-19-12-5-15(2)21(20(19)28-22)29(25,26)27;/h3-13H,1-2H3,(H,25,
26,27);/q;+1/p-1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "TZXWMUQDRDIZTM-UHFFFAOYSA-M"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "444.05782904"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C22H17N2NaO3S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "444.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC=C(C=C1)N=CC2=CC=C(C=C2)C3=NC4=C(S3)C(=C(C=C4)C)S(=O
)(=O)[O-].[Na+]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC=C(C=C1)N=CC2=CC=C(C=C2)C3=NC4=C(S3)C(=C(C=C4)C)S(=O
)(=O)[O-].[Na+]"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 119, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "444.05782904"
      }
    },
    count {
      heavy-atom 30,
      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 2,
      tautomers -1
    }
  }
}