PC-Compounds ::= {
  {
    id {
      id cid 59018714
    },
    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,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66
      },
      element {
        s,
        s,
        s,
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        5,
        8,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        16,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        20,
        21,
        22,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        31,
        32,
        32,
        33,
        34,
        34,
        35,
        35,
        37,
        37,
        38,
        38,
        38,
        39,
        39,
        40,
        40,
        41,
        41,
        42,
        43
      },
      aid2 {
        5,
        6,
        7,
        18,
        19,
        23,
        8,
        9,
        10,
        25,
        26,
        31,
        51,
        65,
        20,
        23,
        30,
        31,
        15,
        36,
        15,
        41,
        66,
        17,
        18,
        22,
        44,
        21,
        45,
        46,
        19,
        20,
        21,
        47,
        48,
        49,
        50,
        24,
        27,
        28,
        26,
        29,
        30,
        34,
        52,
        35,
        53,
        32,
        38,
        33,
        37,
        33,
        55,
        54,
        36,
        56,
        36,
        57,
        39,
        40,
        58,
        59,
        60,
        42,
        61,
        43,
        62,
        42,
        43,
        63,
        64
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 16,
        above 17,
        top 18,
        bottom 22,
        below 44,
        parity any,
        type tetrahedral
      }
    },
    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,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66
        },
        conformers {
          {
            x {
              { 165579, 10, -4 },
              { 146166, 10, -4 },
              { 3732, 10, -3 },
              { 55443, 10, -4 },
              { 174239, 10, -4 },
              { 170579, 10, -4 },
              { 160579, 10, -4 },
              { 3732, 10, -3 },
              { 2732, 10, -3 },
              { 4732, 10, -3 },
              { 132228, 10, -4 },
              { 55443, 10, -4 },
              { 116279, 10, -4 },
              { 101279, 10, -4 },
              { 106279, 10, -4 },
              { 156919, 10, -4 },
              { 148258, 10, -4 },
              { 156919, 10, -4 },
              { 148258, 10, -4 },
              { 139598, 10, -4 },
              { 139598, 10, -4 },
              { 165579, 10, -4 },
              { 136279, 10, -4 },
              { 131279, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 121279, 10, -4 },
              { 136279, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 61279, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 116279, 10, -4 },
              { 131279, 10, -4 },
              { 121279, 10, -4 },
              { 71279, 10, -4 },
              { 2, 10, 0 },
              { 76279, 10, -4 },
              { 76279, 10, -4 },
              { 91279, 10, -4 },
              { 86279, 10, -4 },
              { 86279, 10, -4 },
              { 162288, 10, -4 },
              { 144273, 10, -4 },
              { 152244, 10, -4 },
              { 134229, 10, -4 },
              { 162479, 10, -4 },
              { 170948, 10, -4 },
              { 168679, 10, -4 },
              { 179608, 10, -4 },
              { 118179, 10, -4 },
              { 142479, 10, -4 },
              { 3732, 10, -3 },
              { 23291, 10, -4 },
              { 110079, 10, -4 },
              { 134379, 10, -4 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 },
              { 73179, 10, -4 },
              { 73179, 10, -4 },
              { 89379, 10, -4 },
              { 89379, 10, -4 },
              { 31951, 10, -4 },
              { 104379, 10, -4 }
            },
            y {
              { -33575, 10, -4 },
              { -23857, 10, -4 },
              { 40475, 10, -4 },
              { 28522, 10, -4 },
              { -28575, 10, -4 },
              { -42235, 10, -4 },
              { -24915, 10, -4 },
              { 50475, 10, -4 },
              { 40475, 10, -4 },
              { 40475, 10, -4 },
              { -31904, 10, -4 },
              { 12428, 10, -4 },
              { 11815, 10, -4 },
              { 20475, 10, -4 },
              { 11815, 10, -4 },
              { -48575, 10, -4 },
              { -53575, 10, -4 },
              { -38575, 10, -4 },
              { -33575, 10, -4 },
              { -38575, 10, -4 },
              { -48575, 10, -4 },
              { -53575, 10, -4 },
              { -22826, 10, -4 },
              { -14166, 10, -4 },
              { 30475, 10, -4 },
              { 25475, 10, -4 },
              { -14166, 10, -4 },
              { -5506, 10, -4 },
              { 25475, 10, -4 },
              { 15475, 10, -4 },
              { 20475, 10, -4 },
              { 15475, 10, -4 },
              { 10475, 10, -4 },
              { -5506, 10, -4 },
              { 3154, 10, -4 },
              { 3154, 10, -4 },
              { 20475, 10, -4 },
              { 30475, 10, -4 },
              { 29135, 10, -4 },
              { 11815, 10, -4 },
              { 20475, 10, -4 },
              { 29135, 10, -4 },
              { 11815, 10, -4 },
              { -45475, 10, -4 },
              { -58324, 10, -4 },
              { -58324, 10, -4 },
              { -51675, 10, -4 },
              { -58944, 10, -4 },
              { -56675, 10, -4 },
              { -48206, 10, -4 },
              { -31675, 10, -4 },
              { -19535, 10, -4 },
              { -5506, 10, -4 },
              { 4275, 10, -4 },
              { 12375, 10, -4 },
              { -5506, 10, -4 },
              { 8524, 10, -4 },
              { 35844, 10, -4 },
              { 33575, 10, -4 },
              { 25106, 10, -4 },
              { 34505, 10, -4 },
              { 6445, 10, -4 },
              { 34505, 10, -4 },
              { 6445, 10, -4 },
              { 53575, 10, -4 },
              { 25844, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                4,
                4,
                11,
                11,
                12,
                12,
                16,
                19,
                24,
                24,
                25,
                25,
                26,
                27,
                28,
                29,
                30,
                32,
                34,
                35,
                37,
                37,
                39,
                40,
                41,
                41
              },
              aid2 {
                19,
                23,
                26,
                31,
                20,
                23,
                30,
                31,
                22,
                20,
                27,
                28,
                26,
                29,
                30,
                34,
                35,
                32,
                33,
                33,
                36,
                36,
                39,
                40,
                42,
                43,
                42,
                43
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        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 { 14, 10, 2 }
      },
      {
        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 13
      },
      {
        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 3
      },
      {
        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 7
      },
      {
        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 '00000371E07BB8007000000000000000000000000001620000003060
C100000000005801F400001C04180800000D08815E0032C1B26A108AA60324624470C3F4E0610A
381898343064980820A2E0919184200C609000E8C8071080000E08000080200403001000010040
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 "6-methyl-2-[4-[2-[4-(6-methyl-7-sulfo-5,6-dihydro-1,3-benz
othiazol-2-yl)phenyl]iminohydrazino]phenyl]-1,3-benzothiazole-7-sulfonic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "6-methyl-2-[4-[2-[4-(6-methyl-7-sulfo-5,6-dihydro-1,3-benz
othiazol-2-yl)phenyl]iminohydrazinyl]phenyl]-1,3-benzothiazole-7-sulfonic acid"
      },
      {
        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 "6-methyl-2-[4-[2-[4-(6-methyl-7-sulfo-5,6-dihydro-1,3-benz
othiazol-2-yl)phenyl]iminohydrazinyl]phenyl]-1,3-benzothiazole-7-sulfonic acid"
      },
      {
        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 "6-methyl-2-[4-[2-[4-(6-methyl-7-sulfo-5,6-dihydro-1,3-benz
othiazol-2-yl)phenyl]iminohydrazinyl]phenyl]-1,3-benzothiazole-7-sulfonic acid"
      },
      {
        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 "6-methyl-2-[4-[2-[4-(6-methyl-7-sulfo-5,6-dihydro-1,3-benz
othiazol-2-yl)phenyl]iminohydrazinyl]phenyl]-1,3-benzothiazole-7-sulfonic acid"
      },
      {
        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 "6-methyl-2-[4-[N
'-[4-(6-methyl-7-sulfo-5,6-dihydro-1,3-benzothiazol-2-yl)phenyl]iminohydrazino
]phenyl]-1,3-benzothiazole-7-sulfonic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C28H23N5O6S4/c1-15-3-13-21-23(25(15)42(34,35)36)4
0-27(29-21)17-5-9-19(10-6-17)31-33-32-20-11-7-18(8-12-20)28-30-22-14-4-16(2)26
(24(22)41-28)43(37,38)39/h3,5-14,16H,4H2,1-2H3,(H,31,32)(H,34,35,36)(H,37,38,3
9)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "OBCBTHJMHSJEIB-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 54, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "653.05311816"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C28H23N5O6S4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "653.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1CC=C2C(=C1S(=O)(=O)O)SC(=N2)C3=CC=C(C=C3)N=NNC4=CC=C(C=
C4)C5=NC6=C(S5)C(=C(C=C6)C)S(=O)(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1CC=C2C(=C1S(=O)(=O)O)SC(=N2)C3=CC=C(C=C3)N=NNC4=CC=C(C=
C4)C5=NC6=C(S5)C(=C(C=C6)C)S(=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 "2021.05.07"
        },
        value fval { 241, 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 "653.05311816"
      }
    },
    count {
      heavy-atom 43,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}