PC-Compounds ::= {
  {
    id {
      id cid 12686
    },
    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
      },
      element {
        cl,
        na,
        o,
        o,
        n,
        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
      },
      charge {
        {
          aid 1,
          value -1
        },
        {
          aid 2,
          value 1
        },
        {
          aid 3,
          value -1
        },
        {
          aid 5,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        3,
        4,
        5,
        5,
        5,
        5,
        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,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21
      },
      aid2 {
        18,
        18,
        6,
        10,
        11,
        12,
        7,
        22,
        23,
        8,
        24,
        25,
        9,
        26,
        27,
        13,
        28,
        29,
        18,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        14,
        38,
        39,
        15,
        40,
        41,
        16,
        42,
        43,
        17,
        44,
        45,
        19,
        46,
        47,
        20,
        48,
        49,
        21,
        50,
        51,
        52,
        53,
        54
      },
      order {
        single,
        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
      }
    },
    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
        },
        conformers {
          {
            x {
              { 62637, 10, -4 },
              { 72637, 10, -4 },
              { 135273, 10, -4 },
              { 126613, 10, -4 },
              { 109292, 10, -4 },
              { 100632, 10, -4 },
              { 91972, 10, -4 },
              { 83312, 10, -4 },
              { 74651, 10, -4 },
              { 117953, 10, -4 },
              { 104292, 10, -4 },
              { 114292, 10, -4 },
              { 65991, 10, -4 },
              { 57331, 10, -4 },
              { 48671, 10, -4 },
              { 4001, 10, -3 },
              { 3135, 10, -3 },
              { 126613, 10, -4 },
              { 2269, 10, -3 },
              { 1403, 10, -3 },
              { 5369, 10, -4 },
              { 96647, 10, -4 },
              { 104617, 10, -4 },
              { 95957, 10, -4 },
              { 87987, 10, -4 },
              { 79326, 10, -4 },
              { 87297, 10, -4 },
              { 78637, 10, -4 },
              { 70666, 10, -4 },
              { 121938, 10, -4 },
              { 113967, 10, -4 },
              { 109662, 10, -4 },
              { 101192, 10, -4 },
              { 98923, 10, -4 },
              { 108923, 10, -4 },
              { 117392, 10, -4 },
              { 119662, 10, -4 },
              { 62006, 10, -4 },
              { 69976, 10, -4 },
              { 61316, 10, -4 },
              { 53346, 10, -4 },
              { 44685, 10, -4 },
              { 52656, 10, -4 },
              { 43996, 10, -4 },
              { 36025, 10, -4 },
              { 27365, 10, -4 },
              { 35335, 10, -4 },
              { 26675, 10, -4 },
              { 18705, 10, -4 },
              { 10044, 10, -4 },
              { 18015, 10, -4 },
              { 8469, 10, -4 },
              { 0, 10, 0 },
              { 2269, 10, -4 }
            },
            y {
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 4403, 10, -3 },
              { 2903, 10, -3 },
              { 3903, 10, -3 },
              { 3403, 10, -3 },
              { 3903, 10, -3 },
              { 3403, 10, -3 },
              { 3903, 10, -3 },
              { 4403, 10, -3 },
              { 4769, 10, -3 },
              { 30369, 10, -4 },
              { 3403, 10, -3 },
              { 3903, 10, -3 },
              { 3403, 10, -3 },
              { 3903, 10, -3 },
              { 3403, 10, -3 },
              { 3903, 10, -3 },
              { 3903, 10, -3 },
              { 3403, 10, -3 },
              { 3903, 10, -3 },
              { 2928, 10, -3 },
              { 2928, 10, -3 },
              { 43779, 10, -4 },
              { 43779, 10, -4 },
              { 2928, 10, -3 },
              { 2928, 10, -3 },
              { 43779, 10, -4 },
              { 43779, 10, -4 },
              { 48779, 10, -4 },
              { 48779, 10, -4 },
              { 5079, 10, -3 },
              { 53059, 10, -4 },
              { 4459, 10, -3 },
              { 27269, 10, -4 },
              { 25, 10, -1 },
              { 33469, 10, -4 },
              { 2928, 10, -3 },
              { 2928, 10, -3 },
              { 43779, 10, -4 },
              { 43779, 10, -4 },
              { 2928, 10, -3 },
              { 2928, 10, -3 },
              { 43779, 10, -4 },
              { 43779, 10, -4 },
              { 2928, 10, -3 },
              { 2928, 10, -3 },
              { 43779, 10, -4 },
              { 43779, 10, -4 },
              { 2928, 10, -3 },
              { 2928, 10, -3 },
              { 44399, 10, -4 },
              { 4213, 10, -3 },
              { 3366, 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 { 221, 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 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 12
      },
      {
        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 '00000371F07A30200400000000000000000000000000000000000000
00000000000000000000001E00000000000800C180040208030000000800009008000000000000
000000008800000200020080200400000000009000011080800000000000000000000000000000
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 "sodium;2-[dodecyl(dimethyl)ammonio]acetate;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 "sodium;2-[dodecyl(dimethyl)ammonio]acetate;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 "sodium;2-[dodecyl(dimethyl)azaniumyl]acetate;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 "sodium;2-[dodecyl(dimethyl)azaniumyl]acetate;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 "sodium;2-[dodecyl(dimethyl)azaniumyl]ethanoate;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 "sodium;2-[lauryl(dimethyl)ammonio]acetate;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/C16H33NO2.ClH.Na/c1-4-5-6-7-8-9-10-11-12-13-14-17
(2,3)15-16(18)19;;/h4-15H2,1-3H3;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 "DNZYZBVDWVPWLM-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 "329.2097513"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C16H33ClNNaO2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "329.9"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-].[Na+].[Cl-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-].[Na+].[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 { 401, 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 "329.2097513"
      }
    },
    count {
      heavy-atom 21,
      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 3,
      tautomers -1
    }
  }
}