PC-Compounds ::= {
  {
    id {
      id cid 34055
    },
    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
      },
      element {
        n,
        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
      },
      charge {
        {
          aid 1,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21
      },
      aid2 {
        2,
        4,
        6,
        7,
        3,
        8,
        22,
        5,
        23,
        24,
        9,
        25,
        26,
        10,
        11,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        12,
        14,
        13,
        15,
        16,
        40,
        17,
        41,
        18,
        42,
        19,
        43,
        20,
        44,
        21,
        45,
        20,
        46,
        21,
        47,
        48,
        49
      },
      order {
        single,
        single,
        single,
        single,
        single,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 2,
        above 1,
        top 3,
        bottom 8,
        below 22,
        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
        },
        conformers {
          {
            x {
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 45981, 10, -4 },
              { 3366, 10, -3 },
              { 2366, 10, -3 },
              { 45981, 10, -4 },
              { 2, 10, 0 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 3732, 10, -3 },
              { 71962, 10, -4 },
              { 45981, 10, -4 },
              { 71962, 10, -4 },
              { 3732, 10, -3 },
              { 31215, 10, -4 },
              { 352, 10, -2 },
              { 13894, 10, -4 },
              { 1788, 10, -3 },
              { 45981, 10, -4 },
              { 3903, 10, -3 },
              { 3676, 10, -3 },
              { 28291, 10, -4 },
              { 18291, 10, -4 },
              { 2056, 10, -3 },
              { 2903, 10, -3 },
              { 49081, 10, -4 },
              { 5135, 10, -3 },
              { 42881, 10, -4 },
              { 262, 10, -2 },
              { 2, 10, 0 },
              { 138, 10, -2 },
              { 6001, 10, -3 },
              { 49272, 10, -4 },
              { 31951, 10, -4 },
              { 63301, 10, -4 },
              { 6001, 10, -3 },
              { 63301, 10, -4 },
              { 31951, 10, -4 },
              { 77331, 10, -4 },
              { 45981, 10, -4 },
              { 77331, 10, -4 }
            },
            y {
              { 175, 10, -2 },
              { 125, 10, -2 },
              { 25, 10, -2 },
              { 225, 10, -2 },
              { -25, 10, -2 },
              { 2616, 10, -3 },
              { 884, 10, -3 },
              { 175, 10, -2 },
              { 325, 10, -2 },
              { -125, 10, -2 },
              { 25, 10, -2 },
              { -175, 10, -2 },
              { 125, 10, -2 },
              { -175, 10, -2 },
              { -25, 10, -2 },
              { -275, 10, -2 },
              { 175, 10, -2 },
              { -275, 10, -2 },
              { 25, 10, -2 },
              { -325, 10, -2 },
              { 125, 10, -2 },
              { 187, 10, -2 },
              { 3577, 10, -4 },
              { -3326, 10, -4 },
              { 23577, 10, -4 },
              { 16674, 10, -4 },
              { 37, 10, -2 },
              { 2306, 10, -3 },
              { 3153, 10, -3 },
              { 2926, 10, -3 },
              { 1194, 10, -3 },
              { 347, 10, -3 },
              { 574, 10, -3 },
              { 12131, 10, -4 },
              { 206, 10, -2 },
              { 22869, 10, -4 },
              { 325, 10, -2 },
              { 387, 10, -2 },
              { 325, 10, -2 },
              { -144, 10, -2 },
              { 156, 10, -2 },
              { -144, 10, -2 },
              { -87, 10, -2 },
              { -306, 10, -2 },
              { 237, 10, -2 },
              { -306, 10, -2 },
              { -6, 10, -2 },
              { -387, 10, -2 },
              { 156, 10, -2 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                10,
                10,
                11,
                11,
                12,
                13,
                14,
                15,
                16,
                17,
                18,
                19
              },
              aid2 {
                8,
                12,
                14,
                13,
                15,
                16,
                17,
                18,
                19,
                20,
                21,
                20,
                21
              }
            }
          }
        }
      }
    },
    charge 1,
    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 { 266, 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 6
      },
      {
        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 '00000371E07A00000000000000000000000000000000000000003060
00000000000000014000001C00000000000D28C118043200830000008002204200000200002000
000888000800880820228091108420002080008888071080C00E80000000000000000000000000
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 "ethyl-dimethyl-(1-methyl-3,3-diphenyl-propyl)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 "4,4-diphenylbutan-2-yl-ethyl-dimethylammonium"
      },
      {
        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-diphenylbutan-2-yl-ethyl-dimethylazanium"
      },
      {
        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-diphenylbutan-2-yl-ethyl-dimethylazanium"
      },
      {
        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-diphenylbutan-2-yl-ethyl-dimethyl-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 "ethyl-dimethyl-(1-methyl-3,3-diphenyl-propyl)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/C20H28N/c1-5-21(3,4)17(2)16-20(18-12-8-6-9-13-18)
19-14-10-7-11-15-19/h6-15,17,20H,5,16H2,1-4H3/q+1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "JEJBJBKVPOWOQK-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 { 48, 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 "282.222174897"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C20H28N+"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "282.4"
      },
      {
        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+](C)(C)C(C)CC(C1=CC=CC=C1)C2=CC=CC=C2"
      },
      {
        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+](C)(C)C(C)CC(C1=CC=CC=C1)C2=CC=CC=C2"
      },
      {
        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 "282.222174897"
      }
    },
    count {
      heavy-atom 21,
      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 1,
      tautomers -1
    }
  }
}