PC-Compounds ::= {
  {
    id {
      id cid 157846
    },
    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,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        79,
        80,
        81,
        82,
        83,
        84,
        85,
        86,
        87,
        88,
        89
      },
      element {
        s,
        o,
        o,
        o,
        o,
        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,
        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,
        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 6,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        32
      },
      aid2 {
        2,
        3,
        4,
        5,
        32,
        7,
        16,
        17,
        18,
        8,
        33,
        34,
        9,
        35,
        36,
        10,
        37,
        38,
        11,
        39,
        40,
        12,
        41,
        42,
        13,
        43,
        44,
        14,
        45,
        46,
        15,
        47,
        48,
        19,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        20,
        60,
        61,
        21,
        62,
        63,
        22,
        64,
        65,
        23,
        66,
        67,
        24,
        68,
        69,
        25,
        70,
        71,
        26,
        72,
        73,
        27,
        74,
        75,
        28,
        76,
        77,
        29,
        78,
        79,
        30,
        80,
        81,
        31,
        82,
        83,
        84,
        85,
        86,
        87,
        88,
        89
      },
      order {
        single,
        single,
        double,
        double,
        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,
        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,
        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
      }
    },
    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,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78,
          79,
          80,
          81,
          82,
          83,
          84,
          85,
          86,
          87,
          88,
          89
        },
        conformers {
          {
            x {
              { 97948, 10, -4 },
              { 106608, 10, -4 },
              { 89287, 10, -4 },
              { 92948, 10, -4 },
              { 102947, 10, -4 },
              { 1403, 10, -3 },
              { 2269, 10, -3 },
              { 3135, 10, -3 },
              { 4001, 10, -3 },
              { 48671, 10, -4 },
              { 57331, 10, -4 },
              { 65991, 10, -4 },
              { 74651, 10, -4 },
              { 83312, 10, -4 },
              { 91972, 10, -4 },
              { 5369, 10, -4 },
              { 903, 10, -3 },
              { 1903, 10, -3 },
              { 100632, 10, -4 },
              { 109292, 10, -4 },
              { 117953, 10, -4 },
              { 126613, 10, -4 },
              { 135273, 10, -4 },
              { 143933, 10, -4 },
              { 152594, 10, -4 },
              { 161254, 10, -4 },
              { 169914, 10, -4 },
              { 178574, 10, -4 },
              { 187235, 10, -4 },
              { 195895, 10, -4 },
              { 204555, 10, -4 },
              { 115268, 10, -4 },
              { 26675, 10, -4 },
              { 18705, 10, -4 },
              { 27365, 10, -4 },
              { 35335, 10, -4 },
              { 43996, 10, -4 },
              { 36025, 10, -4 },
              { 44685, 10, -4 },
              { 52656, 10, -4 },
              { 61316, 10, -4 },
              { 53346, 10, -4 },
              { 62006, 10, -4 },
              { 69976, 10, -4 },
              { 78637, 10, -4 },
              { 70666, 10, -4 },
              { 79326, 10, -4 },
              { 87297, 10, -4 },
              { 95957, 10, -4 },
              { 87987, 10, -4 },
              { 2269, 10, -4 },
              { 0, 10, 0 },
              { 8469, 10, -4 },
              { 14399, 10, -4 },
              { 593, 10, -3 },
              { 366, 10, -3 },
              { 1366, 10, -3 },
              { 2213, 10, -3 },
              { 24399, 10, -4 },
              { 96647, 10, -4 },
              { 104617, 10, -4 },
              { 113278, 10, -4 },
              { 105307, 10, -4 },
              { 113967, 10, -4 },
              { 121938, 10, -4 },
              { 130598, 10, -4 },
              { 122628, 10, -4 },
              { 131288, 10, -4 },
              { 139258, 10, -4 },
              { 147919, 10, -4 },
              { 139948, 10, -4 },
              { 148608, 10, -4 },
              { 156579, 10, -4 },
              { 165239, 10, -4 },
              { 157269, 10, -4 },
              { 165929, 10, -4 },
              { 173899, 10, -4 },
              { 18256, 10, -3 },
              { 174589, 10, -4 },
              { 183249, 10, -4 },
              { 19122, 10, -3 },
              { 19988, 10, -3 },
              { 19191, 10, -3 },
              { 201455, 10, -4 },
              { 209925, 10, -4 },
              { 207655, 10, -4 },
              { 112168, 10, -4 },
              { 120637, 10, -4 },
              { 118368, 10, -4 }
            },
            y {
              { 866, 10, -3 },
              { 1366, 10, -3 },
              { 366, 10, -3 },
              { 1732, 10, -3 },
              { 0, 10, 0 },
              { 5135, 10, -3 },
              { 5635, 10, -3 },
              { 5135, 10, -3 },
              { 5635, 10, -3 },
              { 5135, 10, -3 },
              { 5635, 10, -3 },
              { 5135, 10, -3 },
              { 5635, 10, -3 },
              { 5135, 10, -3 },
              { 5635, 10, -3 },
              { 4635, 10, -3 },
              { 6001, 10, -3 },
              { 4269, 10, -3 },
              { 5135, 10, -3 },
              { 5635, 10, -3 },
              { 5135, 10, -3 },
              { 5635, 10, -3 },
              { 5135, 10, -3 },
              { 5635, 10, -3 },
              { 5135, 10, -3 },
              { 5635, 10, -3 },
              { 5135, 10, -3 },
              { 5635, 10, -3 },
              { 5135, 10, -3 },
              { 5635, 10, -3 },
              { 5135, 10, -3 },
              { 866, 10, -3 },
              { 611, 10, -2 },
              { 611, 10, -2 },
              { 46601, 10, -4 },
              { 46601, 10, -4 },
              { 611, 10, -2 },
              { 611, 10, -2 },
              { 46601, 10, -4 },
              { 46601, 10, -4 },
              { 611, 10, -2 },
              { 611, 10, -2 },
              { 46601, 10, -4 },
              { 46601, 10, -4 },
              { 611, 10, -2 },
              { 611, 10, -2 },
              { 46601, 10, -4 },
              { 46601, 10, -4 },
              { 611, 10, -2 },
              { 611, 10, -2 },
              { 5172, 10, -3 },
              { 4325, 10, -3 },
              { 40981, 10, -4 },
              { 6311, 10, -3 },
              { 6538, 10, -3 },
              { 5691, 10, -3 },
              { 3959, 10, -3 },
              { 3732, 10, -3 },
              { 4579, 10, -3 },
              { 46601, 10, -4 },
              { 46601, 10, -4 },
              { 611, 10, -2 },
              { 611, 10, -2 },
              { 46601, 10, -4 },
              { 46601, 10, -4 },
              { 611, 10, -2 },
              { 611, 10, -2 },
              { 46601, 10, -4 },
              { 46601, 10, -4 },
              { 611, 10, -2 },
              { 611, 10, -2 },
              { 46601, 10, -4 },
              { 46601, 10, -4 },
              { 611, 10, -2 },
              { 611, 10, -2 },
              { 46601, 10, -4 },
              { 46601, 10, -4 },
              { 611, 10, -2 },
              { 611, 10, -2 },
              { 46601, 10, -4 },
              { 46601, 10, -4 },
              { 611, 10, -2 },
              { 611, 10, -2 },
              { 45981, 10, -4 },
              { 4825, 10, -3 },
              { 5672, 10, -3 },
              { 3291, 10, -4 },
              { 556, 10, -3 },
              { 1403, 10, -3 }
            }
          }
        }
      }
    },
    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 { 344, 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 4
      },
      {
        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 21
      },
      {
        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 '00000371F07A38004000000000000000000000000000000000000000
00000000000000000000001E00000000000800C100060200030000000000000000300000000000
000000000800000000020080000400000000000000011080800000000000000000000000000000
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 "docosyl(trimethyl)ammonium;methyl 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 "docosyl(trimethyl)ammonium;methyl 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 "docosyl(trimethyl)azanium;methyl 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 "docosyl(trimethyl)azanium;methyl 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 "docosyl(trimethyl)azanium;methyl 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 "behenyl(trimethyl)ammonium;methyl sulfate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C25H54N.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-
17-18-19-20-21-22-23-24-25-26(2,3)4;1-5-6(2,3)4/h5-25H2,1-4H3;1H3,(H,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 "QIVLQXGSQSFTIF-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 "479.40083047"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C26H57NO4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "479.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.COS(=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 "CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.COS(=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 { 748, 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 "479.40083047"
      }
    },
    count {
      heavy-atom 32,
      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
    }
  }
}