PC-Compounds ::= {
  {
    id {
      id cid 644274
    },
    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,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64
      },
      element {
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h
      },
      charge {
        {
          aid 7,
          value -1
        },
        {
          aid 10,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        37,
        38,
        38,
        39,
        39,
        40,
        40
      },
      aid2 {
        25,
        34,
        35,
        36,
        37,
        41,
        13,
        24,
        11,
        14,
        15,
        12,
        14,
        18,
        16,
        17,
        42,
        13,
        43,
        44,
        19,
        45,
        46,
        18,
        47,
        20,
        22,
        21,
        23,
        48,
        25,
        26,
        27,
        49,
        28,
        50,
        29,
        51,
        30,
        52,
        31,
        53,
        54,
        32,
        33,
        55,
        34,
        56,
        35,
        57,
        34,
        58,
        35,
        59,
        37,
        38,
        36,
        60,
        36,
        61,
        39,
        40,
        62,
        41,
        63,
        41,
        64
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 8,
        top 12,
        bottom 19,
        below 45,
        parity any,
        type tetrahedral
      }
    },
    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,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64
        },
        conformers {
          {
            x {
              { 59641, 10, -4 },
              { 91013, 10, -4 },
              { 34963, 10, -4 },
              { 76962, 10, -4 },
              { 59641, 10, -4 },
              { 25, 10, -1 },
              { 0, 10, 0 },
              { 68301, 10, -4 },
              { 80622, 10, -4 },
              { 85622, 10, -4 },
              { 74744, 10, -4 },
              { 85622, 10, -4 },
              { 76962, 10, -4 },
              { 77532, 10, -4 },
              { 90622, 10, -4 },
              { 78811, 10, -4 },
              { 64799, 10, -4 },
              { 93712, 10, -4 },
              { 76962, 10, -4 },
              { 72933, 10, -4 },
              { 60731, 10, -4 },
              { 88756, 10, -4 },
              { 58921, 10, -4 },
              { 59641, 10, -4 },
              { 68301, 10, -4 },
              { 85622, 10, -4 },
              { 77001, 10, -4 },
              { 50786, 10, -4 },
              { 92824, 10, -4 },
              { 48976, 10, -4 },
              { 50981, 10, -4 },
              { 68301, 10, -4 },
              { 85622, 10, -4 },
              { 86946, 10, -4 },
              { 44908, 10, -4 },
              { 76962, 10, -4 },
              { 50981, 10, -4 },
              { 4232, 10, -3 },
              { 4232, 10, -3 },
              { 3366, 10, -3 },
              { 3366, 10, -3 },
              { 711, 10, -2 },
              { 87742, 10, -4 },
              { 91728, 10, -4 },
              { 71592, 10, -4 },
              { 71635, 10, -4 },
              { 94266, 10, -4 },
              { 99608, 10, -4 },
              { 66767, 10, -4 },
              { 64376, 10, -4 },
              { 92401, 10, -4 },
              { 61443, 10, -4 },
              { 55656, 10, -4 },
              { 63626, 10, -4 },
              { 90991, 10, -4 },
              { 73356, 10, -4 },
              { 48264, 10, -4 },
              { 9899, 10, -3 },
              { 45331, 10, -4 },
              { 62932, 10, -4 },
              { 90991, 10, -4 },
              { 4232, 10, -3 },
              { 4232, 10, -3 },
              { 28291, 10, -4 }
            },
            y {
              { 3, 10, 0 },
              { 11502, 10, -3 },
              { 74298, 10, -4 },
              { 0, 10, 0 },
              { 6, 10, 0 },
              { 6, 10, 0 },
              { 5501, 10, -3 },
              { 45, 10, -1 },
              { 70388, 10, -4 },
              { 55, 10, -1 },
              { 78479, 10, -4 },
              { 45, 10, -1 },
              { 4, 10, 0 },
              { 60878, 10, -4 },
              { 70388, 10, -4 },
              { 87614, 10, -4 },
              { 77433, 10, -4 },
              { 60878, 10, -4 },
              { 3, 10, 0 },
              { 95704, 10, -4 },
              { 68298, 10, -4 },
              { 88659, 10, -4 },
              { 85524, 10, -4 },
              { 4, 10, 0 },
              { 25, 10, -1 },
              { 25, 10, -1 },
              { 10484, 10, -3 },
              { 67253, 10, -4 },
              { 97795, 10, -4 },
              { 84478, 10, -4 },
              { 45, 10, -1 },
              { 15, 10, -1 },
              { 15, 10, -1 },
              { 105885, 10, -4 },
              { 75343, 10, -4 },
              { 1, 10, 0 },
              { 55, 10, -1 },
              { 4, 10, 0 },
              { 6, 10, 0 },
              { 45, 10, -1 },
              { 55, 10, -1 },
              { 83494, 10, -4 },
              { 39174, 10, -4 },
              { 46077, 10, -4 },
              { 369, 10, -2 },
              { 58962, 10, -4 },
              { 75404, 10, -4 },
              { 58962, 10, -4 },
              { 95056, 10, -4 },
              { 63282, 10, -4 },
              { 83643, 10, -4 },
              { 91188, 10, -4 },
              { 3525, 10, -3 },
              { 3525, 10, -3 },
              { 281, 10, -2 },
              { 109856, 10, -4 },
              { 61589, 10, -4 },
              { 98443, 10, -4 },
              { 89494, 10, -4 },
              { 119, 10, -2 },
              { 119, 10, -2 },
              { 338, 10, -2 },
              { 662, 10, -2 },
              { 419, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                9,
                9,
                10,
                10,
                13,
                15,
                16,
                16,
                17,
                17,
                19,
                19,
                20,
                21,
                22,
                23,
                25,
                26,
                27,
                28,
                29,
                30,
                31,
                31,
                32,
                33,
                37,
                38,
                39,
                40
              },
              aid2 {
                14,
                15,
                14,
                18,
                12,
                18,
                20,
                22,
                21,
                23,
                25,
                26,
                27,
                28,
                29,
                30,
                32,
                33,
                34,
                35,
                34,
                35,
                37,
                38,
                36,
                36,
                39,
                40,
                41,
                41
              }
            }
          }
        }
      }
    },
    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 { 742, 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 9
      },
      {
        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 '00000371E07B20000700000000000000000000000001600000003060
C180000000000001D400001E02000000000C3EE19A263D90970C1400A0023067640082802D3117
A009C800183E888A6E2281BB199730086CC00398A82790C0E00E04000000008100000800000001
020000000000000000'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 "1-[bis(4-chlorophenyl)methyl]-3-[2-(2,4-dichlorophenyl)-2-
[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium;chloride"
      },
      {
        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 "1-[bis(4-chlorophenyl)methyl]-3-[2-(2,4-dichlorophenyl)-2-
[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium;chloride"
      },
      {
        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 "1-[bis(4-chlorophenyl)methyl]-3-[2-(2,4-dichlorophenyl)-2-
[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium;chloride"
      },
      {
        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 "1-[bis(4-chlorophenyl)methyl]-3-[2-(2,4-dichlorophenyl)-2-
[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium;chloride"
      },
      {
        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 "1-[bis(4-chlorophenyl)methyl]-3-[2-(2,4-dichlorophenyl)-2-
[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium;chloride"
      },
      {
        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 "1-[bis(4-chlorophenyl)methyl]-3-[2-(2,4-dichlorobenzyl)oxy
-2-(2,4-dichlorophenyl)ethyl]imidazol-3-ium;chloride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C31H23Cl6N2O.ClH/c32-23-6-1-20(2-7-23)31(21-3-8-2
4(33)9-4-21)39-14-13-38(19-39)17-30(27-12-11-26(35)16-29(27)37)40-18-22-5-10-2
5(34)15-28(22)36;/h1-16,19,30-31H,17-18H2;1H/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 "YGEIMSMISRCBFF-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 "685.960057"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C31H23Cl7N2O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "687.7"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)N3C=C[N+](=C3)CC(C4=C(C=C(C=
C4)Cl)Cl)OCC5=C(C=C(C=C5)Cl)Cl)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 "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)N3C=C[N+](=C3)CC(C4=C(C=C(C=
C4)Cl)Cl)OCC5=C(C=C(C=C5)Cl)Cl)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 { 18, 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 "683.963007"
      }
    },
    count {
      heavy-atom 41,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 2,
      tautomers -1
    }
  }
}