PC-Compounds ::= {
  {
    id {
      id cid 19518
    },
    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
      },
      element {
        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,
        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 2,
          value -1
        },
        {
          aid 4,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32
      },
      aid2 {
        13,
        33,
        33,
        6,
        7,
        8,
        9,
        13,
        16,
        50,
        10,
        34,
        35,
        11,
        36,
        37,
        12,
        38,
        39,
        13,
        40,
        41,
        14,
        15,
        42,
        43,
        44,
        45,
        46,
        47,
        17,
        48,
        18,
        49,
        20,
        21,
        19,
        51,
        19,
        52,
        53,
        22,
        24,
        23,
        25,
        26,
        54,
        26,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        28,
        29,
        33,
        30,
        63,
        31,
        64,
        32,
        65,
        32,
        66,
        67
      },
      order {
        double,
        single,
        double,
        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,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 8807, 10, -3 },
              { 2269, 10, -3 },
              { 5369, 10, -4 },
              { 8807, 10, -3 },
              { 70749, 10, -4 },
              { 9673, 10, -3 },
              { 8307, 10, -3 },
              { 9307, 10, -3 },
              { 79409, 10, -4 },
              { 9673, 10, -3 },
              { 7307, 10, -3 },
              { 10307, 10, -3 },
              { 79409, 10, -4 },
              { 8807, 10, -3 },
              { 10539, 10, -3 },
              { 70749, 10, -4 },
              { 8807, 10, -3 },
              { 10539, 10, -3 },
              { 9673, 10, -3 },
              { 62089, 10, -4 },
              { 79409, 10, -4 },
              { 62089, 10, -4 },
              { 79409, 10, -4 },
              { 53429, 10, -4 },
              { 8807, 10, -3 },
              { 70749, 10, -4 },
              { 1403, 10, -3 },
              { 2269, 10, -3 },
              { 5369, 10, -4 },
              { 2269, 10, -3 },
              { 5369, 10, -4 },
              { 1403, 10, -3 },
              { 1403, 10, -3 },
              { 9885, 10, -3 },
              { 102836, 10, -4 },
              { 88896, 10, -4 },
              { 81993, 10, -4 },
              { 87244, 10, -4 },
              { 94146, 10, -4 },
              { 77289, 10, -4 },
              { 73304, 10, -4 },
              { 7307, 10, -3 },
              { 6687, 10, -3 },
              { 7307, 10, -3 },
              { 10307, 10, -3 },
              { 10927, 10, -3 },
              { 10307, 10, -3 },
              { 827, 10, -2 },
              { 110759, 10, -4 },
              { 6538, 10, -3 },
              { 827, 10, -2 },
              { 110759, 10, -4 },
              { 9673, 10, -3 },
              { 5672, 10, -3 },
              { 84779, 10, -4 },
              { 56529, 10, -4 },
              { 48059, 10, -4 },
              { 50329, 10, -4 },
              { 9117, 10, -3 },
              { 93439, 10, -4 },
              { 8497, 10, -3 },
              { 70749, 10, -4 },
              { 28059, 10, -4 },
              { 0, 10, 0 },
              { 28059, 10, -4 },
              { 0, 10, 0 },
              { 1403, 10, -3 }
            },
            y {
              { 362, 10, -2 },
              { 693, 10, -2 },
              { 693, 10, -2 },
              { 562, 10, -2 },
              { 362, 10, -2 },
              { 612, 10, -2 },
              { 6486, 10, -3 },
              { 4754, 10, -3 },
              { 512, 10, -2 },
              { 712, 10, -2 },
              { 6486, 10, -3 },
              { 4754, 10, -3 },
              { 412, 10, -2 },
              { 762, 10, -2 },
              { 762, 10, -2 },
              { 262, 10, -2 },
              { 862, 10, -2 },
              { 862, 10, -2 },
              { 912, 10, -2 },
              { 212, 10, -2 },
              { 212, 10, -2 },
              { 112, 10, -2 },
              { 112, 10, -2 },
              { 262, 10, -2 },
              { 262, 10, -2 },
              { 62, 10, -2 },
              { 543, 10, -2 },
              { 493, 10, -2 },
              { 493, 10, -2 },
              { 393, 10, -2 },
              { 393, 10, -2 },
              { 343, 10, -2 },
              { 643, 10, -2 },
              { 55374, 10, -4 },
              { 62277, 10, -4 },
              { 66981, 10, -4 },
              { 70966, 10, -4 },
              { 45419, 10, -4 },
              { 41434, 10, -4 },
              { 57026, 10, -4 },
              { 50123, 10, -4 },
              { 7106, 10, -3 },
              { 6486, 10, -3 },
              { 5866, 10, -3 },
              { 4134, 10, -3 },
              { 4754, 10, -3 },
              { 5374, 10, -3 },
              { 731, 10, -2 },
              { 731, 10, -2 },
              { 393, 10, -2 },
              { 893, 10, -2 },
              { 893, 10, -2 },
              { 974, 10, -2 },
              { 81, 10, -2 },
              { 81, 10, -2 },
              { 31569, 10, -4 },
              { 293, 10, -2 },
              { 20831, 10, -4 },
              { 20831, 10, -4 },
              { 293, 10, -2 },
              { 31569, 10, -4 },
              { 0, 10, 0 },
              { 524, 10, -2 },
              { 524, 10, -2 },
              { 362, 10, -2 },
              { 362, 10, -2 },
              { 281, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                10,
                10,
                14,
                15,
                16,
                16,
                17,
                18,
                20,
                21,
                22,
                23,
                27,
                27,
                28,
                29,
                30,
                31
              },
              aid2 {
                14,
                15,
                17,
                18,
                20,
                21,
                19,
                19,
                22,
                23,
                26,
                26,
                28,
                29,
                30,
                31,
                32,
                32
              }
            }
          }
        }
      }
    },
    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 { 473, 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 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 '00000371F07B30000000000000000000000000000000000000003060
C0000000000000015000001E00100000000C08C1980432C883C00000880225D258008200002500
00088801884CC8086632C095B194310864D401C8C98798C8608E00000200000200000000040000
040000000000000000'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 "benzyl-[2-(2,6-dimethylanilino)-2-oxo-ethyl]-diethyl-ammon
ium;benzoate"
      },
      {
        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-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(phenylmethyl
)ammonium;benzoate"
      },
      {
        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 "benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
;benzoate"
      },
      {
        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 "benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
;benzoate"
      },
      {
        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-[(2,6-dimethylphenyl)amino]-2-oxidanylidene-ethyl]-diet
hyl-(phenylmethyl)azanium;benzoate"
      },
      {
        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 "benzyl-[2-(2,6-dimethylanilino)-2-keto-ethyl]-diethyl-ammo
nium;benzoate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C21H28N2O.C7H6O2/c1-5-23(6-2,15-19-13-8-7-9-14-19
)16-20(24)22-21-17(3)11-10-12-18(21)4;8-7(9)6-4-2-1-3-5-6/h7-14H,5-6,15-16H2,1
-4H3;1-5H,(H,8,9)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "VWTINHYPRWEBQY-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "446.25694295"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C28H34N2O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "446.6"
      },
      {
        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+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.C1=CC=C(C=C
1)C(=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+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.C1=CC=C(C=C
1)C(=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 { 692, 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 "446.25694295"
      }
    },
    count {
      heavy-atom 33,
      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
    }
  }
}