PC-Compounds ::= {
  {
    id {
      id cid 59920637
    },
    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
      },
      element {
        s,
        s,
        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,
        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,
        h
      },
      charge {
        {
          aid 6,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        23,
        24,
        24,
        24,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30
      },
      aid2 {
        10,
        12,
        18,
        23,
        25,
        55,
        25,
        7,
        9,
        10,
        18,
        19,
        26,
        8,
        31,
        32,
        11,
        33,
        34,
        12,
        15,
        14,
        13,
        35,
        36,
        17,
        25,
        37,
        38,
        16,
        39,
        21,
        40,
        20,
        24,
        22,
        41,
        20,
        23,
        27,
        42,
        22,
        43,
        44,
        28,
        45,
        46,
        47,
        48,
        49,
        50,
        29,
        51,
        30,
        52,
        30,
        53,
        54
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 10,
        ltop 1,
        lbottom 5,
        right 14,
        rtop 16,
        rbottom 39,
        parity any,
        type planar
      },
      planar {
        left 16,
        ltop 14,
        lbottom 24,
        right 20,
        rtop 18,
        rbottom 42,
        parity any,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 46783, 10, -4 },
              { 78568, 10, -4 },
              { 85458, 10, -4 },
              { 68994, 10, -4 },
              { 46783, 10, -4 },
              { 92506, 10, -4 },
              { 49889, 10, -4 },
              { 59674, 10, -4 },
              { 3732, 10, -3 },
              { 52619, 10, -4 },
              { 62781, 10, -4 },
              { 3732, 10, -3 },
              { 72566, 10, -4 },
              { 62619, 10, -4 },
              { 2866, 10, -3 },
              { 67619, 10, -4 },
              { 2866, 10, -3 },
              { 82619, 10, -4 },
              { 94598, 10, -4 },
              { 77619, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 85938, 10, -4 },
              { 62619, 10, -4 },
              { 75673, 10, -4 },
              { 99184, 10, -4 },
              { 103258, 10, -4 },
              { 85938, 10, -4 },
              { 103258, 10, -4 },
              { 94598, 10, -4 },
              { 49684, 10, -4 },
              { 43751, 10, -4 },
              { 5988, 10, -3 },
              { 65812, 10, -4 },
              { 62575, 10, -4 },
              { 56643, 10, -4 },
              { 72772, 10, -4 },
              { 78704, 10, -4 },
              { 65719, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 80719, 10, -4 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 57249, 10, -4 },
              { 59519, 10, -4 },
              { 67988, 10, -4 },
              { 103799, 10, -4 },
              { 103325, 10, -4 },
              { 9457, 10, -3 },
              { 108628, 10, -4 },
              { 80569, 10, -4 },
              { 108628, 10, -4 },
              { 94598, 10, -4 },
              { 87384, 10, -4 }
            },
            y {
              { -8334, 10, -4 },
              { -26685, 10, -4 },
              { 42463, 10, -4 },
              { 47844, 10, -4 },
              { 7761, 10, -4 },
              { -18638, 10, -4 },
              { 17266, 10, -4 },
              { 19328, 10, -4 },
              { 4713, 10, -4 },
              { -287, 10, -4 },
              { 28833, 10, -4 },
              { -5287, 10, -4 },
              { 30895, 10, -4 },
              { -287, 10, -4 },
              { 9713, 10, -4 },
              { -8947, 10, -4 },
              { -10287, 10, -4 },
              { -17607, 10, -4 },
              { -28356, 10, -4 },
              { -8947, 10, -4 },
              { 4713, 10, -4 },
              { -5287, 10, -4 },
              { -33356, 10, -4 },
              { -17607, 10, -4 },
              { 40401, 10, -4 },
              { -11195, 10, -4 },
              { -33356, 10, -4 },
              { -43356, 10, -4 },
              { -43356, 10, -4 },
              { -48356, 10, -4 },
              { 23462, 10, -4 },
              { 18139, 10, -4 },
              { 13131, 10, -4 },
              { 18454, 10, -4 },
              { 3503, 10, -3 },
              { 29707, 10, -4 },
              { 24699, 10, -4 },
              { 30022, 10, -4 },
              { 5083, 10, -4 },
              { 15913, 10, -4 },
              { -16487, 10, -4 },
              { -3578, 10, -4 },
              { 7813, 10, -4 },
              { -8387, 10, -4 },
              { -14507, 10, -4 },
              { -22977, 10, -4 },
              { -20707, 10, -4 },
              { -15335, 10, -4 },
              { -658, 10, -3 },
              { -7054, 10, -4 },
              { -30256, 10, -4 },
              { -46456, 10, -4 },
              { -46456, 10, -4 },
              { -54556, 10, -4 },
              { 48356, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                crossed,
                aromatic,
                aromatic,
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                6,
                6,
                9,
                9,
                10,
                12,
                15,
                16,
                17,
                19,
                19,
                21,
                23,
                27,
                28,
                29
              },
              aid2 {
                18,
                23,
                18,
                19,
                12,
                15,
                14,
                17,
                21,
                20,
                22,
                23,
                27,
                22,
                28,
                29,
                30,
                30
              }
            }
          }
        }
      }
    },
    charge 1,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.05.21"
        },
        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 { 68, 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 "2021.05.07"
        },
        value ival 5
      },
      {
        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 1
      },
      {
        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 '00000371E07B3000600000000000000000000000000162C000003060
0000000000005801F400001E04000800000C08C1D60432C9B30C1208AC0324F24C0083F0A0610A
3848D83D3864980820B2E09191846008648000E8C8079811020000000000000001000000000000
000200000000000000'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 "5-[2-[2-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)pro
p-2-enylidene]-1,3-benzothiazol-3-yl]pentanoic 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 "5-[2-[2-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)pro
p-2-enylidene]-1,3-benzothiazol-3-yl]pentanoic 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 "5-[2-[2-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)pro
p-2-enylidene]-1,3-benzothiazol-3-yl]pentanoic 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 "5-[2-[2-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)pro
p-2-enylidene]-1,3-benzothiazol-3-yl]pentanoic 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 "5-[2-[2-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)pro
p-2-enylidene]-1,3-benzothiazol-3-yl]pentanoic 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 "5-[2-[2-methyl-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)pro
p-2-enylidene]-1,3-benzothiazol-3-yl]valeric 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/C24H24N2O2S2/c1-17(15-22-25(2)18-9-3-5-11-20(18)2
9-22)16-23-26(14-8-7-13-24(27)28)19-10-4-6-12-21(19)30-23/h3-6,9-12,15-16H,7-8
,13-14H2,1-2H3/p+1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "YMBHRCLHIISZIW-UHFFFAOYSA-O"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 65, 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 "437.13574539"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C24H25N2O2S2+"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "437.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(=CC1=[N+](C2=CC=CC=C2S1)C)C=C3N(C4=CC=CC=C4S3)CCCCC(=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 "CC(=CC1=[N+](C2=CC=CC=C2S1)C)C=C3N(C4=CC=CC=C4S3)CCCCC(=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 { 98, 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 "437.13574539"
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 2,
      bond-chiral-def 0,
      bond-chiral-undef 2,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}