PC-Compounds ::= {
  {
    id {
      id cid 16700
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        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
      },
      charge {
        {
          aid 3,
          value -1
        },
        {
          aid 6,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        6,
        6,
        6,
        6,
        7,
        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,
        18,
        18,
        18
      },
      aid2 {
        2,
        3,
        4,
        5,
        17,
        44,
        45,
        46,
        47,
        8,
        9,
        19,
        20,
        10,
        21,
        22,
        11,
        23,
        24,
        12,
        25,
        26,
        13,
        27,
        28,
        14,
        29,
        30,
        15,
        31,
        32,
        16,
        33,
        34,
        17,
        35,
        36,
        18,
        37,
        38,
        39,
        40,
        41,
        42,
        43
      },
      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
      }
    },
    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
        },
        conformers {
          {
            x {
              { 866, 10, -3 },
              { 1732, 10, -3 },
              { 0, 10, 0 },
              { 366, 10, -3 },
              { 1366, 10, -3 },
              { 63306, 10, -4 },
              { 69282, 10, -4 },
              { 77942, 10, -4 },
              { 60622, 10, -4 },
              { 86602, 10, -4 },
              { 51962, 10, -4 },
              { 95263, 10, -4 },
              { 43301, 10, -4 },
              { 103923, 10, -4 },
              { 34641, 10, -4 },
              { 112583, 10, -4 },
              { 25981, 10, -4 },
              { 121244, 10, -4 },
              { 73267, 10, -4 },
              { 65297, 10, -4 },
              { 73957, 10, -4 },
              { 81928, 10, -4 },
              { 56636, 10, -4 },
              { 64607, 10, -4 },
              { 90588, 10, -4 },
              { 82617, 10, -4 },
              { 55947, 10, -4 },
              { 47976, 10, -4 },
              { 91278, 10, -4 },
              { 99248, 10, -4 },
              { 39316, 10, -4 },
              { 47287, 10, -4 },
              { 107908, 10, -4 },
              { 99938, 10, -4 },
              { 38626, 10, -4 },
              { 30656, 10, -4 },
              { 108598, 10, -4 },
              { 116569, 10, -4 },
              { 21996, 10, -4 },
              { 29966, 10, -4 },
              { 124344, 10, -4 },
              { 126613, 10, -4 },
              { 118144, 10, -4 },
              { 68676, 10, -4 },
              { 57937, 10, -4 },
              { 60206, 10, -4 },
              { 66406, 10, -4 }
            },
            y {
              { 866, 10, -3 },
              { 1366, 10, -3 },
              { 366, 10, -3 },
              { 1732, 10, -3 },
              { 0, 10, 0 },
              { 44399, 10, -4 },
              { 1366, 10, -3 },
              { 866, 10, -3 },
              { 866, 10, -3 },
              { 1366, 10, -3 },
              { 1366, 10, -3 },
              { 866, 10, -3 },
              { 866, 10, -3 },
              { 1366, 10, -3 },
              { 1366, 10, -3 },
              { 866, 10, -3 },
              { 866, 10, -3 },
              { 1366, 10, -3 },
              { 1841, 10, -3 },
              { 1841, 10, -3 },
              { 3911, 10, -4 },
              { 3911, 10, -4 },
              { 3911, 10, -4 },
              { 3911, 10, -4 },
              { 1841, 10, -3 },
              { 1841, 10, -3 },
              { 1841, 10, -3 },
              { 1841, 10, -3 },
              { 3911, 10, -4 },
              { 3911, 10, -4 },
              { 3911, 10, -4 },
              { 3911, 10, -4 },
              { 1841, 10, -3 },
              { 1841, 10, -3 },
              { 1841, 10, -3 },
              { 1841, 10, -3 },
              { 3911, 10, -4 },
              { 3911, 10, -4 },
              { 3911, 10, -4 },
              { 3911, 10, -4 },
              { 8291, 10, -4 },
              { 1676, 10, -3 },
              { 1903, 10, -3 },
              { 47499, 10, -4 },
              { 41299, 10, -4 },
              { 49768, 10, -4 },
              { 3903, 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 { 23, 10, 1 }
      },
      {
        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 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 11
      },
      {
        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 '00000371E07238004000000000000000000000000000000000000000
00000000000000000000001A00100000000800A080020200000000000000000000300000000000
0000000000000000000200000000000004000000000180C0A00000000000000000000000000000
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 "ammonium;dodecyl 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 "ammonium;dodecyl 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 "azanium;dodecyl 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 "azanium;dodecyl 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 "azanium;dodecyl 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 "ammonium;lauryl 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/C12H26O4S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(1
3,14)15;/h2-12H2,1H3,(H,13,14,15);1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "BTBJBAZGXNKLQC-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 "283.18172958"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C12H29NO4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "283.43"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCCCCCCCCCCOS(=O)(=O)[O-].[NH4+]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCCCCCCCCCCOS(=O)(=O)[O-].[NH4+]"
      },
      {
        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 { 758, 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 "283.18172958"
      }
    },
    count {
      heavy-atom 18,
      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
    }
  }
}