PC-Compounds ::= {
  {
    id {
      id cid 66963092
    },
    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
      },
      element {
        br,
        s,
        s,
        o,
        o,
        n,
        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
      },
      charge {
        {
          aid 1,
          value -1
        },
        {
          aid 6,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        20,
        20,
        20
      },
      aid2 {
        12,
        13,
        12,
        20,
        19,
        38,
        19,
        8,
        11,
        12,
        8,
        9,
        21,
        22,
        23,
        24,
        10,
        25,
        26,
        14,
        27,
        28,
        13,
        15,
        16,
        19,
        29,
        30,
        17,
        31,
        18,
        32,
        18,
        33,
        34,
        35,
        36,
        37
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 37503, 10, -4 },
              { 32152, 10, -4 },
              { 47988, 10, -4 },
              { 73934, 10, -4 },
              { 77506, 10, -4 },
              { 32152, 10, -4 },
              { 45044, 10, -4 },
              { 35259, 10, -4 },
              { 4815, 10, -3 },
              { 57935, 10, -4 },
              { 2269, 10, -3 },
              { 37988, 10, -4 },
              { 2269, 10, -3 },
              { 61042, 10, -4 },
              { 1403, 10, -3 },
              { 1403, 10, -3 },
              { 5369, 10, -4 },
              { 5369, 10, -4 },
              { 70827, 10, -4 },
              { 52988, 10, -4 },
              { 45249, 10, -4 },
              { 51182, 10, -4 },
              { 35053, 10, -4 },
              { 2912, 10, -3 },
              { 47945, 10, -4 },
              { 42012, 10, -4 },
              { 58141, 10, -4 },
              { 64074, 10, -4 },
              { 60836, 10, -4 },
              { 54904, 10, -4 },
              { 1403, 10, -3 },
              { 1403, 10, -3 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 47619, 10, -4 },
              { 56088, 10, -4 },
              { 58358, 10, -4 },
              { 8, 10, 0 }
            },
            y {
              { 0, 10, 0 },
              { 33123, 10, -4 },
              { 4117, 10, -3 },
              { 93425, 10, -4 },
              { 76477, 10, -4 },
              { 49218, 10, -4 },
              { 60785, 10, -4 },
              { 58723, 10, -4 },
              { 7029, 10, -3 },
              { 72352, 10, -4 },
              { 4617, 10, -3 },
              { 4117, 10, -3 },
              { 3617, 10, -3 },
              { 81858, 10, -4 },
              { 5117, 10, -3 },
              { 3117, 10, -3 },
              { 4617, 10, -3 },
              { 3617, 10, -3 },
              { 8392, 10, -3 },
              { 3251, 10, -3 },
              { 54588, 10, -4 },
              { 59912, 10, -4 },
              { 6492, 10, -3 },
              { 59596, 10, -4 },
              { 76487, 10, -4 },
              { 71164, 10, -4 },
              { 66156, 10, -4 },
              { 71479, 10, -4 },
              { 88054, 10, -4 },
              { 82731, 10, -4 },
              { 5737, 10, -3 },
              { 2497, 10, -3 },
              { 4927, 10, -3 },
              { 3307, 10, -3 },
              { 2941, 10, -3 },
              { 27141, 10, -4 },
              { 3561, 10, -3 },
              { 94704, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                6,
                6,
                11,
                11,
                13,
                15,
                16,
                17
              },
              aid2 {
                12,
                13,
                11,
                12,
                13,
                15,
                16,
                17,
                18,
                18
              }
            }
          }
        }
      }
    },
    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 { 301, 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 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 '00000371E07230006010000000000000000000000001600000003000
0000000000005801F000001E04000800000808C1D604B2C9B30C1208AC0124F24C0083F1A0610A
3848D83D3864980820B2E09191846008648000C8C8079848000000000000000001000000000000
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 "6-(2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)hexanoic
 acid;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 "6-[2-(methylthio)-1,3-benzothiazol-3-ium-3-yl]hexanoic
 acid;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 "6-(2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)hexanoic
 acid;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 "6-(2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)hexanoic
 acid;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 "6-(2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)hexanoic
 acid;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 "6-[2-(methylthio)-1,3-benzothiazol-3-ium-3-yl]hexanoic
 acid;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/C14H17NO2S2.BrH/c1-18-14-15(10-6-2-3-9-13(16)17)1
1-7-4-5-8-12(11)19-14;/h4-5,7-8H,2-3,6,9-10H2,1H3;1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "LXWPWKNYJDNFEZ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "374.99623"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C14H18BrNO2S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "376.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CSC1=[N+](C2=CC=CC=C2S1)CCCCCC(=O)O.[Br-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CSC1=[N+](C2=CC=CC=C2S1)CCCCCC(=O)O.[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 { 947, 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 "374.99623"
      }
    },
    count {
      heavy-atom 20,
      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
    }
  }
}