PC-Compounds ::= {
  {
    id {
      id cid 6243
    },
    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
      },
      element {
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        n,
        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,
        h,
        h
      },
      charge {
        {
          aid 5,
          value -1
        },
        {
          aid 6,
          value -1
        },
        {
          aid 7,
          value 1
        },
        {
          aid 8,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        20,
        21
      },
      aid2 {
        19,
        20,
        21,
        22,
        9,
        10,
        11,
        15,
        12,
        16,
        17,
        18,
        12,
        23,
        24,
        13,
        25,
        26,
        14,
        27,
        28,
        29,
        30,
        14,
        19,
        20,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        21,
        22,
        22
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        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
        },
        conformers {
          {
            x {
              { 1732, 10, -3 },
              { 1732, 10, -3 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 37353, 10, -4 },
              { 37353, 10, -4 },
              { 41279, 10, -4 },
              { 66595, 10, -4 },
              { 49369, 10, -4 },
              { 35443, 10, -4 },
              { 35443, 10, -4 },
              { 58505, 10, -4 },
              { 25981, 10, -4 },
              { 25981, 10, -4 },
              { 49369, 10, -4 },
              { 74685, 10, -4 },
              { 72473, 10, -4 },
              { 60717, 10, -4 },
              { 1732, 10, -3 },
              { 1732, 10, -3 },
              { 866, 10, -3 },
              { 866, 10, -3 },
              { 44909, 10, -4 },
              { 52836, 10, -4 },
              { 32933, 10, -4 },
              { 40817, 10, -4 },
              { 40817, 10, -4 },
              { 32933, 10, -4 },
              { 62965, 10, -4 },
              { 55038, 10, -4 },
              { 53014, 10, -4 },
              { 54385, 10, -4 },
              { 45725, 10, -4 },
              { 71041, 10, -4 },
              { 79701, 10, -4 },
              { 78329, 10, -4 },
              { 77489, 10, -4 },
              { 76117, 10, -4 },
              { 67457, 10, -4 },
              { 55701, 10, -4 },
              { 57073, 10, -4 },
              { 65733, 10, -4 }
            },
            y {
              { 794, 10, -4 },
              { 40794, 10, -4 },
              { 10794, 10, -4 },
              { 30794, 10, -4 },
              { 60772, 10, -4 },
              { 85744, 10, -4 },
              { 20794, 10, -4 },
              { 13106, 10, -4 },
              { 14917, 10, -4 },
              { 12747, 10, -4 },
              { 28842, 10, -4 },
              { 18984, 10, -4 },
              { 15794, 10, -4 },
              { 25794, 10, -4 },
              { 26672, 10, -4 },
              { 7228, 10, -4 },
              { 21196, 10, -4 },
              { 5016, 10, -4 },
              { 10794, 10, -4 },
              { 30794, 10, -4 },
              { 15794, 10, -4 },
              { 25794, 10, -4 },
              { 1061, 10, -3 },
              { 9777, 10, -4 },
              { 7078, 10, -4 },
              { 9655, 10, -4 },
              { 31934, 10, -4 },
              { 34511, 10, -4 },
              { 23291, 10, -4 },
              { 24124, 10, -4 },
              { 21656, 10, -4 },
              { 30316, 10, -4 },
              { 31688, 10, -4 },
              { 2212, 10, -4 },
              { 3584, 10, -4 },
              { 12244, 10, -4 },
              { 17552, 10, -4 },
              { 26212, 10, -4 },
              { 2484, 10, -3 },
              { 866, 10, -3 },
              { 0, 10, 0 },
              { 1372, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                13,
                13,
                14,
                19,
                20,
                21
              },
              aid2 {
                14,
                19,
                20,
                21,
                22,
                22
              }
            }
          }
        }
      }
    },
    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 { 336, 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 2
      },
      {
        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 '00000371E07300000700000000000000000000000001600000003000
00000000000058010000001C02000000000C02C118240200830000008002004000008200002004
00008A400806880860228192119420086080008888071080800E84001020009100040800204001
220008000000000000'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 "trimethyl-[2-(4,5,6,7-tetrachloro-2-methyl-isoindolin-2-iu
m-2-yl)ethyl]ammonium;dichloride"
      },
      {
        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 "trimethyl-[2-(4,5,6,7-tetrachloro-2-methyl-1,3-dihydroisoi
ndol-2-ium-2-yl)ethyl]ammonium;dichloride"
      },
      {
        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 "trimethyl-[2-(4,5,6,7-tetrachloro-2-methyl-1,3-dihydroisoi
ndol-2-ium-2-yl)ethyl]azanium;dichloride"
      },
      {
        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 "trimethyl-[2-(4,5,6,7-tetrachloro-2-methyl-1,3-dihydroisoi
ndol-2-ium-2-yl)ethyl]azanium;dichloride"
      },
      {
        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 "trimethyl-[2-[4,5,6,7-tetrakis(chloranyl)-2-methyl-1,3-dih
ydroisoindol-2-ium-2-yl]ethyl]azanium;dichloride"
      },
      {
        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 "trimethyl-[2-(4,5,6,7-tetrachloro-2-methyl-isoindolin-2-iu
m-2-yl)ethyl]ammonium;dichloride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C14H20Cl4N2.2ClH/c1-19(2,3)5-6-20(4)7-9-10(8-20)1
2(16)14(18)13(17)11(9)15;;/h5-8H2,1-4H3;2*1H/q+2;;/p-2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "DXXUGBPKQDTBQW-UHFFFAOYSA-L"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "427.972815"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C14H20Cl6N2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "429.0"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C[N+]1(CC2=C(C1)C(=C(C(=C2Cl)Cl)Cl)Cl)CC[N+](C)(C)C.[Cl-].
[Cl-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C[N+]1(CC2=C(C1)C(=C(C(=C2Cl)Cl)Cl)Cl)CC[N+](C)(C)C.[Cl-].
[Cl-]"
      },
      {
        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 { 0, 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 "425.975765"
      }
    },
    count {
      heavy-atom 22,
      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 3,
      tautomers -1
    }
  }
}