PC-Compounds ::= {
  {
    id {
      id cid 49849293
    },
    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,
        67
      },
      element {
        s,
        s,
        s,
        o,
        o,
        o,
        o,
        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,
        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,
        h
      },
      charge {
        {
          aid 4,
          value -1
        },
        {
          aid 11,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        15,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        25,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        33,
        34,
        35,
        36,
        37,
        37,
        39,
        40,
        40,
        41,
        41,
        42,
        42,
        43
      },
      aid2 {
        12,
        16,
        4,
        5,
        6,
        13,
        18,
        24,
        38,
        14,
        16,
        19,
        24,
        29,
        38,
        57,
        64,
        65,
        66,
        67,
        13,
        14,
        17,
        21,
        16,
        20,
        23,
        22,
        27,
        19,
        20,
        25,
        44,
        22,
        45,
        46,
        25,
        47,
        26,
        48,
        31,
        32,
        49,
        50,
        51,
        30,
        34,
        40,
        35,
        36,
        37,
        41,
        35,
        52,
        36,
        53,
        34,
        38,
        39,
        54,
        55,
        56,
        39,
        58,
        59,
        42,
        60,
        43,
        61,
        43,
        62,
        63
      },
      order {
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67
        },
        conformers {
          {
            x {
              { 40812, 10, -4 },
              { 2269, 10, -3 },
              { 78319, 10, -4 },
              { 2269, 10, -3 },
              { 1269, 10, -3 },
              { 3269, 10, -3 },
              { 130698, 10, -4 },
              { 40812, 10, -4 },
              { 86367, 10, -4 },
              { 122038, 10, -4 },
              { 90018, 10, -4 },
              { 3135, 10, -3 },
              { 2269, 10, -3 },
              { 3135, 10, -3 },
              { 56648, 10, -4 },
              { 46648, 10, -4 },
              { 1403, 10, -3 },
              { 71648, 10, -4 },
              { 76648, 10, -4 },
              { 61648, 10, -4 },
              { 2269, 10, -3 },
              { 1403, 10, -3 },
              { 61648, 10, -4 },
              { 87397, 10, -4 },
              { 71648, 10, -4 },
              { 96057, 10, -4 },
              { 5369, 10, -4 },
              { 156679, 10, -4 },
              { 113378, 10, -4 },
              { 156679, 10, -4 },
              { 96057, 10, -4 },
              { 104718, 10, -4 },
              { 139359, 10, -4 },
              { 148019, 10, -4 },
              { 104718, 10, -4 },
              { 113378, 10, -4 },
              { 148019, 10, -4 },
              { 130698, 10, -4 },
              { 139359, 10, -4 },
              { 165619, 10, -4 },
              { 165619, 10, -4 },
              { 174679, 10, -4 },
              { 174679, 10, -4 },
              { 58548, 10, -4 },
              { 2269, 10, -3 },
              { 866, 10, -3 },
              { 58548, 10, -4 },
              { 74748, 10, -4 },
              { 2269, 10, -4 },
              { 0, 10, 0 },
              { 8469, 10, -4 },
              { 90688, 10, -4 },
              { 104718, 10, -4 },
              { 148019, 10, -4 },
              { 104718, 10, -4 },
              { 118747, 10, -4 },
              { 122038, 10, -4 },
              { 148019, 10, -4 },
              { 133989, 10, -4 },
              { 165547, 10, -4 },
              { 165547, 10, -4 },
              { 180037, 10, -4 },
              { 180037, 10, -4 },
              { 95388, 10, -4 },
              { 84649, 10, -4 },
              { 86918, 10, -4 },
              { 93118, 10, -4 }
            },
            y {
              { 21953, 10, -4 },
              { 1, 10, 0 },
              { 4603, 10, -3 },
              { 0, 10, 0 },
              { 1, 10, 0 },
              { 1, 10, 0 },
              { 46979, 10, -4 },
              { 38047, 10, -4 },
              { 32092, 10, -4 },
              { 61979, 10, -4 },
              { 108962, 10, -4 },
              { 25, 10, -1 },
              { 2, 10, 0 },
              { 35, 10, -1 },
              { 3, 10, 0 },
              { 3, 10, 0 },
              { 25, 10, -1 },
              { 3866, 10, -3 },
              { 3, 10, 0 },
              { 3866, 10, -3 },
              { 4, 10, 0 },
              { 35, 10, -1 },
              { 2134, 10, -3 },
              { 41979, 10, -4 },
              { 2134, 10, -3 },
              { 46979, 10, -4 },
              { 2, 10, 0 },
              { 61979, 10, -4 },
              { 56979, 10, -4 },
              { 71979, 10, -4 },
              { 56979, 10, -4 },
              { 41979, 10, -4 },
              { 61979, 10, -4 },
              { 56979, 10, -4 },
              { 61979, 10, -4 },
              { 46979, 10, -4 },
              { 76979, 10, -4 },
              { 56979, 10, -4 },
              { 71979, 10, -4 },
              { 56633, 10, -4 },
              { 77326, 10, -4 },
              { 61771, 10, -4 },
              { 72187, 10, -4 },
              { 4403, 10, -3 },
              { 462, 10, -2 },
              { 381, 10, -2 },
              { 1597, 10, -3 },
              { 1597, 10, -3 },
              { 25369, 10, -4 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 60079, 10, -4 },
              { 35779, 10, -4 },
              { 50779, 10, -4 },
              { 68179, 10, -4 },
              { 43879, 10, -4 },
              { 68179, 10, -4 },
              { 83179, 10, -4 },
              { 75079, 10, -4 },
              { 50433, 10, -4 },
              { 83526, 10, -4 },
              { 5865, 10, -3 },
              { 75308, 10, -4 },
              { 112062, 10, -4 },
              { 105862, 10, -4 },
              { 114331, 10, -4 },
              { 103592, 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,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                3,
                3,
                8,
                8,
                9,
                9,
                12,
                12,
                13,
                14,
                15,
                15,
                17,
                18,
                18,
                19,
                21,
                23,
                26,
                26,
                28,
                28,
                28,
                29,
                29,
                30,
                30,
                31,
                32,
                33,
                33,
                37,
                40,
                41,
                42
              },
              aid2 {
                12,
                16,
                18,
                24,
                14,
                16,
                19,
                24,
                13,
                14,
                17,
                21,
                20,
                23,
                22,
                19,
                20,
                25,
                22,
                25,
                31,
                32,
                30,
                34,
                40,
                35,
                36,
                37,
                41,
                35,
                36,
                34,
                39,
                39,
                42,
                43,
                43
              }
            }
          }
        }
      }
    },
    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 { 107, 10, 1 }
      },
      {
        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 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 '00000371E07FB800600000000000000000000000000162C000003060
C1830000000058C1FE00001E04100000000C0881DE0032C1F2C8100AAC0325725470C3F0E0650A
3848983D3064D80820B2E0959184210C609400E8C9871888C08EC8000280201403009000050040
280600000000000000'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 "ammonium;6-methyl-2-[2-[4-(naphthalene-2-carbonylamino)phe
nyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonate"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "ammonium;6-methyl-2-[2-[4-[[2-naphthalenyl(oxo)methyl]amin
o]phenyl]-1,3-benzothiazol-6-yl]-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 "2021.10.14"
        },
        value sval "azanium;6-methyl-2-[2-[4-(naphthalene-2-carbonylamino)phen
yl]-1,3-benzothiazol-6-yl]-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 "2021.10.14"
        },
        value sval "azanium;6-methyl-2-[2-[4-(naphthalene-2-carbonylamino)phen
yl]-1,3-benzothiazol-6-yl]-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 "2021.10.14"
        },
        value sval "azanium;6-methyl-2-[2-[4-(naphthalen-2-ylcarbonylamino)phe
nyl]-1,3-benzothiazol-6-yl]-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 "2021.10.14"
        },
        value sval "ammonium;6-methyl-2-[2-[4-(2-naphthoylamino)phenyl]-1,3-be
nzothiazol-6-yl]-1,3-benzothiazole-7-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/C32H21N3O4S3.H3N/c1-18-6-14-26-28(29(18)42(37,38)
39)41-32(35-26)23-11-15-25-27(17-23)40-31(34-25)20-9-12-24(13-10-20)33-30(36)2
2-8-7-19-4-2-3-5-21(19)16-22;/h2-17H,1H3,(H,33,36)(H,37,38,39);1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "IXTRGMWHGXTXLF-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "624.09596878"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C32H24N4O4S3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "624.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C(C2=C(C=C1)N=C(S2)C3=CC4=C(C=C3)N=C(S4)C5=CC=C(C=C5)N
C(=O)C6=CC7=CC=CC=C7C=C6)S(=O)(=O)[O-].[NH4+]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C(C2=C(C=C1)N=C(S2)C3=CC4=C(C=C3)N=C(S4)C5=CC=C(C=C5)N
C(=O)C6=CC7=CC=CC=C7C=C6)S(=O)(=O)[O-].[NH4+]"
      },
      {
        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 { 178, 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 "624.09596878"
      }
    },
    count {
      heavy-atom 43,
      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
    }
  }
}