PC-Compounds ::= {
  {
    id {
      id cid 6100
    },
    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
      },
      element {
        br,
        s,
        o,
        o,
        o,
        n,
        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 3,
          value -1
        },
        {
          aid 6,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        24,
        24
      },
      aid2 {
        13,
        3,
        4,
        5,
        18,
        7,
        8,
        9,
        10,
        11,
        25,
        26,
        12,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        13,
        14,
        35,
        36,
        37,
        15,
        16,
        38,
        17,
        39,
        17,
        40,
        41,
        20,
        21,
        22,
        23,
        24,
        22,
        42,
        23,
        43,
        44,
        45,
        46,
        47,
        48
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        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,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48
        },
        conformers {
          {
            x {
              { 48059, 10, -4 },
              { 1403, 10, -3 },
              { 1403, 10, -3 },
              { 2403, 10, -3 },
              { 403, 10, -3 },
              { 7404, 10, -3 },
              { 6538, 10, -3 },
              { 827, 10, -2 },
              { 6904, 10, -3 },
              { 7904, 10, -3 },
              { 6538, 10, -3 },
              { 827, 10, -2 },
              { 5672, 10, -3 },
              { 7404, 10, -3 },
              { 5672, 10, -3 },
              { 7404, 10, -3 },
              { 6538, 10, -3 },
              { 1403, 10, -3 },
              { 1403, 10, -3 },
              { 5369, 10, -4 },
              { 2269, 10, -3 },
              { 5369, 10, -4 },
              { 2269, 10, -3 },
              { 1403, 10, -3 },
              { 63259, 10, -4 },
              { 59274, 10, -4 },
              { 84821, 10, -4 },
              { 88806, 10, -4 },
              { 74409, 10, -4 },
              { 6594, 10, -3 },
              { 63671, 10, -4 },
              { 73671, 10, -4 },
              { 8214, 10, -3 },
              { 84409, 10, -4 },
              { 889, 10, -2 },
              { 827, 10, -2 },
              { 765, 10, -2 },
              { 79409, 10, -4 },
              { 5135, 10, -3 },
              { 79409, 10, -4 },
              { 6538, 10, -3 },
              { 0, 10, 0 },
              { 28059, 10, -4 },
              { 0, 10, 0 },
              { 28059, 10, -4 },
              { 783, 10, -3 },
              { 1403, 10, -3 },
              { 2023, 10, -3 }
            },
            y {
              { 262, 10, -2 },
              { 493, 10, -2 },
              { 593, 10, -2 },
              { 493, 10, -2 },
              { 493, 10, -2 },
              { 412, 10, -2 },
              { 362, 10, -2 },
              { 462, 10, -2 },
              { 4986, 10, -3 },
              { 3254, 10, -3 },
              { 262, 10, -2 },
              { 562, 10, -2 },
              { 212, 10, -2 },
              { 212, 10, -2 },
              { 112, 10, -2 },
              { 112, 10, -2 },
              { 62, 10, -2 },
              { 393, 10, -2 },
              { 193, 10, -2 },
              { 343, 10, -2 },
              { 343, 10, -2 },
              { 243, 10, -2 },
              { 243, 10, -2 },
              { 93, 10, -2 },
              { 42026, 10, -4 },
              { 35123, 10, -4 },
              { 40374, 10, -4 },
              { 47277, 10, -4 },
              { 5296, 10, -3 },
              { 5523, 10, -3 },
              { 4676, 10, -3 },
              { 2944, 10, -3 },
              { 2717, 10, -3 },
              { 3564, 10, -3 },
              { 562, 10, -2 },
              { 624, 10, -2 },
              { 562, 10, -2 },
              { 243, 10, -2 },
              { 81, 10, -2 },
              { 81, 10, -2 },
              { 0, 10, 0 },
              { 374, 10, -2 },
              { 374, 10, -2 },
              { 212, 10, -2 },
              { 212, 10, -2 },
              { 93, 10, -2 },
              { 31, 10, -2 },
              { 93, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                11,
                11,
                13,
                14,
                15,
                16,
                18,
                18,
                19,
                19,
                20,
                21
              },
              aid2 {
                13,
                14,
                15,
                16,
                17,
                17,
                20,
                21,
                22,
                23,
                22,
                23
              }
            }
          }
        }
      }
    },
    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 { 349, 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 "2021.10.14"
        },
        value ival 3
      },
      {
        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 0
      },
      {
        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 3
      },
      {
        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 '00000371E07A30004010000000000000000000000000000000003060
00000000000000014000001C0440000001AC00C15804320183000002800220420070C200402000
040888180804A8082022809111842008608000888A171080000E10000000000080002000000000
010000000000000000'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 "(2-bromophenyl)methyl-ethyl-dimethyl-ammonium;4-methylbenz
enesulfonate"
      },
      {
        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 "(2-bromophenyl)methyl-ethyl-dimethylammonium;4-methylbenze
nesulfonate"
      },
      {
        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 "(2-bromophenyl)methyl-ethyl-dimethylazanium;4-methylbenzen
esulfonate"
      },
      {
        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 "(2-bromophenyl)methyl-ethyl-dimethylazanium;4-methylbenzen
esulfonate"
      },
      {
        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 "(2-bromophenyl)methyl-ethyl-dimethyl-azanium;4-methylbenze
nesulfonate"
      },
      {
        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 "(2-bromobenzyl)-ethyl-dimethyl-ammonium;tosylate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C11H17BrN.C7H8O3S/c1-4-13(2,3)9-10-7-5-6-8-11(10)
12;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,4,9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "KVWNWTZZBKCOPM-UHFFFAOYSA-M"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "413.06603"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C18H24BrNO3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "414.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC[N+](C)(C)CC1=CC=CC=C1Br.CC1=CC=C(C=C1)S(=O)(=O)[O-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC[N+](C)(C)CC1=CC=CC=C1Br.CC1=CC=C(C=C1)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 "2021.10.14"
        },
        value fval { 656, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "413.06603"
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}