PC-Compounds ::= {
  {
    id {
      id cid 12449
    },
    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,
        65,
        66,
        67,
        68
      },
      element {
        s,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        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 7,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34
      },
      aid2 {
        2,
        3,
        4,
        5,
        68,
        11,
        13,
        14,
        12,
        15,
        16,
        9,
        10,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        35,
        36,
        27,
        37,
        38,
        28,
        39,
        40,
        29,
        41,
        42,
        30,
        31,
        22,
        43,
        23,
        44,
        24,
        45,
        25,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        32,
        63,
        33,
        64,
        34,
        65,
        34,
        66,
        67
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68
        },
        conformers {
          {
            x {
              { 117341, 10, -4 },
              { 126002, 10, -4 },
              { 108681, 10, -4 },
              { 112341, 10, -4 },
              { 122341, 10, -4 },
              { 65991, 10, -4 },
              { 3135, 10, -3 },
              { 3135, 10, -3 },
              { 4001, 10, -3 },
              { 3135, 10, -3 },
              { 57331, 10, -4 },
              { 3135, 10, -3 },
              { 65991, 10, -4 },
              { 74651, 10, -4 },
              { 2269, 10, -3 },
              { 4001, 10, -3 },
              { 2269, 10, -3 },
              { 4001, 10, -3 },
              { 48671, 10, -4 },
              { 4001, 10, -3 },
              { 2269, 10, -3 },
              { 48671, 10, -4 },
              { 57331, 10, -4 },
              { 4001, 10, -3 },
              { 2269, 10, -3 },
              { 74651, 10, -4 },
              { 83312, 10, -4 },
              { 2269, 10, -3 },
              { 4001, 10, -3 },
              { 1403, 10, -3 },
              { 2269, 10, -3 },
              { 5369, 10, -4 },
              { 1403, 10, -3 },
              { 5369, 10, -4 },
              { 63871, 10, -4 },
              { 59885, 10, -4 },
              { 70666, 10, -4 },
              { 78637, 10, -4 },
              { 20569, 10, -4 },
              { 16584, 10, -4 },
              { 46116, 10, -4 },
              { 42131, 10, -4 },
              { 34641, 10, -4 },
              { 48671, 10, -4 },
              { 4538, 10, -3 },
              { 1732, 10, -3 },
              { 48671, 10, -4 },
              { 627, 10, -2 },
              { 4538, 10, -3 },
              { 1732, 10, -3 },
              { 77751, 10, -4 },
              { 80021, 10, -4 },
              { 71551, 10, -4 },
              { 86412, 10, -4 },
              { 88681, 10, -4 },
              { 80212, 10, -4 },
              { 1649, 10, -3 },
              { 2269, 10, -3 },
              { 2889, 10, -3 },
              { 3381, 10, -3 },
              { 4001, 10, -3 },
              { 4621, 10, -3 },
              { 1403, 10, -3 },
              { 28059, 10, -4 },
              { 0, 10, 0 },
              { 1403, 10, -3 },
              { 0, 10, 0 },
              { 131371, 10, -4 }
            },
            y {
              { 50785, 10, -4 },
              { 55785, 10, -4 },
              { 45785, 10, -4 },
              { 59445, 10, -4 },
              { 42124, 10, -4 },
              { 812, 10, -2 },
              { 212, 10, -2 },
              { 612, 10, -2 },
              { 662, 10, -2 },
              { 512, 10, -2 },
              { 762, 10, -2 },
              { 312, 10, -2 },
              { 912, 10, -2 },
              { 762, 10, -2 },
              { 162, 10, -2 },
              { 162, 10, -2 },
              { 662, 10, -2 },
              { 762, 10, -2 },
              { 612, 10, -2 },
              { 462, 10, -2 },
              { 462, 10, -2 },
              { 812, 10, -2 },
              { 662, 10, -2 },
              { 362, 10, -2 },
              { 362, 10, -2 },
              { 962, 10, -2 },
              { 812, 10, -2 },
              { 62, 10, -2 },
              { 62, 10, -2 },
              { 612, 10, -2 },
              { 762, 10, -2 },
              { 662, 10, -2 },
              { 812, 10, -2 },
              { 762, 10, -2 },
              { 97026, 10, -4 },
              { 90123, 10, -4 },
              { 7145, 10, -3 },
              { 7145, 10, -3 },
              { 22026, 10, -4 },
              { 15123, 10, -4 },
              { 15123, 10, -4 },
              { 22026, 10, -4 },
              { 793, 10, -2 },
              { 55, 10, -1 },
              { 493, 10, -2 },
              { 493, 10, -2 },
              { 874, 10, -2 },
              { 631, 10, -2 },
              { 331, 10, -2 },
              { 331, 10, -2 },
              { 90831, 10, -4 },
              { 993, 10, -2 },
              { 101569, 10, -4 },
              { 75831, 10, -4 },
              { 843, 10, -2 },
              { 86569, 10, -4 },
              { 62, 10, -2 },
              { 0, 10, 0 },
              { 62, 10, -2 },
              { 62, 10, -2 },
              { 0, 10, 0 },
              { 62, 10, -2 },
              { 55, 10, -1 },
              { 793, 10, -2 },
              { 631, 10, -2 },
              { 874, 10, -2 },
              { 793, 10, -2 },
              { 52685, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                9,
                9,
                11,
                11,
                17,
                17,
                18,
                19,
                30,
                31,
                32,
                33
              },
              aid2 {
                18,
                19,
                22,
                23,
                30,
                31,
                22,
                23,
                32,
                33,
                34,
                34
              }
            }
          }
        }
      }
    },
    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 { 642, 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 5
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 "2021.10.14"
        },
        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 "2021.10.14"
        },
        value binary '00000371F07B38004000000000000000000000000000000000003060
80000000000000014000001C00000800000C08C1180432C083000080A003246244308200002102
00088800186498082022C09191842008608000C8C8071080C00E08000000000000001000000000
000000000000000000'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 "[4-[[4-(diethylamino)phenyl]-phenyl-methylene]cyclohexa-2,
5-dien-1-ylidene]-diethyl-ammonium;hydrogen sulfate"
      },
      {
        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 "[4-[[4-(diethylamino)phenyl]-phenylmethylidene]-1-cyclohex
a-2,5-dienylidene]-diethylammonium;hydrogen sulfate"
      },
      {
        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 "[4-[[4-(diethylamino)phenyl]-phenylmethylidene]cyclohexa-2
,5-dien-1-ylidene]-diethylazanium;hydrogen sulfate"
      },
      {
        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 "[4-[[4-(diethylamino)phenyl]-phenylmethylidene]cyclohexa-2
,5-dien-1-ylidene]-diethylazanium;hydrogen sulfate"
      },
      {
        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 "[4-[[4-(diethylamino)phenyl]-phenyl-methylidene]cyclohexa-
2,5-dien-1-ylidene]-diethyl-azanium;hydrogen sulfate"
      },
      {
        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 "[4-[[4-(diethylamino)phenyl]-phenyl-methylene]cyclohexa-2,
5-dien-1-ylidene]-diethyl-ammonium;bisulfate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C27H33N2.H2O4S/c1-5-28(6-2)25-18-14-23(15-19-25)2
7(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4;1-5(2,3)4/h9-21H,5-8H2,1
-4H3;(H2,1,2,3,4)/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 "NNBFNNNWANBMTI-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 "482.22392874"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C27H34N2O4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "482.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3
.OS(=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 "CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=CC=CC=C3
.OS(=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 { 921, 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 "482.22392874"
      }
    },
    count {
      heavy-atom 34,
      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
    }
  }
}