PC-Compounds ::= {
  {
    id {
      id cid 6244
    },
    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
      },
      element {
        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
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        19
      },
      aid2 {
        17,
        18,
        19,
        20,
        7,
        8,
        9,
        13,
        10,
        14,
        15,
        16,
        10,
        21,
        22,
        11,
        23,
        24,
        12,
        25,
        26,
        27,
        28,
        12,
        17,
        18,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        19,
        20,
        20
      },
      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
        },
        conformers {
          {
            x {
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 61279, 10, -4 },
              { 86595, 10, -4 },
              { 69369, 10, -4 },
              { 55443, 10, -4 },
              { 55443, 10, -4 },
              { 78505, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 69369, 10, -4 },
              { 94685, 10, -4 },
              { 92473, 10, -4 },
              { 80717, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 64909, 10, -4 },
              { 72836, 10, -4 },
              { 52933, 10, -4 },
              { 60817, 10, -4 },
              { 60817, 10, -4 },
              { 52933, 10, -4 },
              { 82965, 10, -4 },
              { 75038, 10, -4 },
              { 73014, 10, -4 },
              { 74385, 10, -4 },
              { 65725, 10, -4 },
              { 91041, 10, -4 },
              { 99701, 10, -4 },
              { 98329, 10, -4 },
              { 97489, 10, -4 },
              { 96117, 10, -4 },
              { 87457, 10, -4 },
              { 75701, 10, -4 },
              { 77073, 10, -4 },
              { 85733, 10, -4 }
            },
            y {
              { -2, 10, 0 },
              { 2, 10, 0 },
              { -1, 10, 0 },
              { 1, 10, 0 },
              { -0, 10, 0 },
              { -7688, 10, -4 },
              { -5878, 10, -4 },
              { -8047, 10, -4 },
              { 8047, 10, -4 },
              { -181, 10, -3 },
              { -5, 10, -1 },
              { 5, 10, -1 },
              { 5878, 10, -4 },
              { -13566, 10, -4 },
              { 402, 10, -4 },
              { -15778, 10, -4 },
              { -1, 10, 0 },
              { 1, 10, 0 },
              { -5, 10, -1 },
              { 5, 10, -1 },
              { -10185, 10, -4 },
              { -11018, 10, -4 },
              { -13716, 10, -4 },
              { -1114, 10, -3 },
              { 1114, 10, -3 },
              { 13716, 10, -4 },
              { 2496, 10, -4 },
              { 333, 10, -3 },
              { 862, 10, -4 },
              { 9522, 10, -4 },
              { 10894, 10, -4 },
              { -18582, 10, -4 },
              { -1721, 10, -3 },
              { -855, 10, -3 },
              { -3242, 10, -4 },
              { 5418, 10, -4 },
              { 4046, 10, -4 },
              { -12134, 10, -4 },
              { -20794, 10, -4 },
              { -19423, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                11,
                11,
                12,
                17,
                18,
                19
              },
              aid2 {
                12,
                17,
                18,
                19,
                20,
                20
              }
            }
          }
        }
      }
    },
    charge 2,
    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 0
      },
      {
        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"
      },
      {
        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"
      },
      {
        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"
      },
      {
        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"
      },
      {
        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"
      },
      {
        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"
      },
      {
        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/c1-19(2,3)5-6-20(4)7-9-10(8-20)12(16)
14(18)13(17)11(9)15/h5-8H2,1-4H3/q+2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "IXWDUZLHWJKVPX-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 39, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "358.035109"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C14H20Cl4N2+2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "358.1"
      },
      {
        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"
      },
      {
        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"
      },
      {
        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 "356.038059"
      }
    },
    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 1,
      tautomers -1
    }
  }
}