PC-Compounds ::= {
  {
    id {
      id cid 67572126
    },
    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
      },
      element {
        br,
        s,
        o,
        n,
        n,
        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
      },
      charge {
        {
          aid 1,
          value -1
        },
        {
          aid 4,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        23,
        23,
        24,
        24,
        24
      },
      aid2 {
        8,
        9,
        11,
        39,
        6,
        7,
        8,
        18,
        23,
        24,
        9,
        10,
        11,
        25,
        26,
        12,
        13,
        14,
        27,
        28,
        29,
        15,
        30,
        16,
        31,
        16,
        32,
        17,
        33,
        34,
        19,
        20,
        21,
        22,
        21,
        35,
        22,
        36,
        37,
        38,
        40,
        41,
        42,
        43,
        44,
        45
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 12,
        ltop 8,
        lbottom 30,
        right 15,
        rtop 17,
        rbottom 33,
        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
        },
        conformers {
          {
            x {
              { 49181, 10, -4 },
              { 32152, 10, -4 },
              { 4815, 10, -3 },
              { 32152, 10, -4 },
              { 92988, 10, -4 },
              { 2269, 10, -3 },
              { 35259, 10, -4 },
              { 37988, 10, -4 },
              { 2269, 10, -3 },
              { 1403, 10, -3 },
              { 45044, 10, -4 },
              { 47988, 10, -4 },
              { 1403, 10, -3 },
              { 5369, 10, -4 },
              { 52988, 10, -4 },
              { 5369, 10, -4 },
              { 62988, 10, -4 },
              { 82988, 10, -4 },
              { 67988, 10, -4 },
              { 67988, 10, -4 },
              { 77988, 10, -4 },
              { 77988, 10, -4 },
              { 97988, 10, -4 },
              { 97988, 10, -4 },
              { 35053, 10, -4 },
              { 2912, 10, -3 },
              { 1403, 10, -3 },
              { 45249, 10, -4 },
              { 51182, 10, -4 },
              { 51088, 10, -4 },
              { 1403, 10, -3 },
              { 0, 10, 0 },
              { 49888, 10, -4 },
              { 0, 10, 0 },
              { 64888, 10, -4 },
              { 64888, 10, -4 },
              { 81088, 10, -4 },
              { 81088, 10, -4 },
              { 54217, 10, -4 },
              { 92619, 10, -4 },
              { 101088, 10, -4 },
              { 103358, 10, -4 },
              { 103358, 10, -4 },
              { 101088, 10, -4 },
              { 92619, 10, -4 }
            },
            y {
              { 0, 10, 0 },
              { 39619, 10, -4 },
              { 76786, 10, -4 },
              { 55714, 10, -4 },
              { 39006, 10, -4 },
              { 52666, 10, -4 },
              { 65219, 10, -4 },
              { 47666, 10, -4 },
              { 42666, 10, -4 },
              { 57666, 10, -4 },
              { 67281, 10, -4 },
              { 47666, 10, -4 },
              { 37666, 10, -4 },
              { 52666, 10, -4 },
              { 39006, 10, -4 },
              { 42666, 10, -4 },
              { 39006, 10, -4 },
              { 39006, 10, -4 },
              { 47666, 10, -4 },
              { 30346, 10, -4 },
              { 47666, 10, -4 },
              { 30346, 10, -4 },
              { 30346, 10, -4 },
              { 47666, 10, -4 },
              { 71415, 10, -4 },
              { 66092, 10, -4 },
              { 63866, 10, -4 },
              { 61084, 10, -4 },
              { 66407, 10, -4 },
              { 53036, 10, -4 },
              { 31466, 10, -4 },
              { 55766, 10, -4 },
              { 33637, 10, -4 },
              { 39566, 10, -4 },
              { 53036, 10, -4 },
              { 24976, 10, -4 },
              { 53036, 10, -4 },
              { 24976, 10, -4 },
              { 78065, 10, -4 },
              { 27246, 10, -4 },
              { 24976, 10, -4 },
              { 33446, 10, -4 },
              { 44566, 10, -4 },
              { 53036, 10, -4 },
              { 50766, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                4,
                4,
                6,
                6,
                9,
                10,
                12,
                13,
                14,
                17,
                17,
                18,
                18,
                19,
                20
              },
              aid2 {
                8,
                9,
                6,
                8,
                9,
                10,
                13,
                14,
                15,
                16,
                16,
                19,
                20,
                21,
                22,
                21,
                22
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        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 { 393, 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 4
      },
      {
        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 5
      },
      {
        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 '00000371E07B20004010000000000000000000000001600000003060
0000000000005801F400001E04000800000C08E1DE0632C1B30C1208A4032462440083F0A0610A
3848D83C3864980A30A2E09191842008608000F8C8071080000E08000000000001001000000000
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 "2-[2-[2-[4-(dimethylamino)phenyl]vinyl]-1,3-benzothiazol-3
-ium-3-yl]ethanol;bromide"
      },
      {
        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 "2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol
-3-ium-3-yl]ethanol;bromide"
      },
      {
        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 "2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol
-3-ium-3-yl]ethanol;bromide"
      },
      {
        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 "2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol
-3-ium-3-yl]ethanol;bromide"
      },
      {
        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 "2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol
-3-ium-3-yl]ethanol;bromide"
      },
      {
        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 "2-[2-[2-[4-(dimethylamino)phenyl]vinyl]-1,3-benzothiazol-3
-ium-3-yl]ethanol;bromide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C19H21N2OS.BrH/c1-20(2)16-10-7-15(8-11-16)9-12-19
-21(13-14-22)17-5-3-4-6-18(17)23-19;/h3-12,22H,13-14H2,1-2H3;1H/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 "OCFKCRNWRYFYFT-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 "404.05580"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H21BrN2OS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "405.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CN(C)C1=CC=C(C=C1)C=CC2=[N+](C3=CC=CC=C3S2)CCO.[Br-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CN(C)C1=CC=C(C=C1)C=CC2=[N+](C3=CC=CC=C3S2)CCO.[Br-]"
      },
      {
        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 { 556, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "404.05580"
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 2,
      tautomers -1
    }
  }
}