PC-Compounds ::= {
  {
    id {
      id cid 10475874
    },
    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
      },
      element {
        s,
        s,
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26
      },
      aid2 {
        4,
        5,
        8,
        15,
        6,
        7,
        9,
        16,
        10,
        40,
        10,
        11,
        12,
        10,
        13,
        14,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        17,
        19,
        18,
        20,
        21,
        41,
        22,
        42,
        23,
        43,
        24,
        44,
        25,
        45,
        26,
        46,
        25,
        47,
        26,
        48,
        49,
        50
      },
      order {
        double,
        double,
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 3, 10, 0 },
              { 4732, 10, -3 },
              { 2134, 10, -3 },
              { 4, 10, 0 },
              { 2, 10, 0 },
              { 4232, 10, -3 },
              { 5232, 10, -3 },
              { 3, 10, 0 },
              { 3866, 10, -3 },
              { 3, 10, 0 },
              { 4, 10, 0 },
              { 2, 10, 0 },
              { 3366, 10, -3 },
              { 4366, 10, -3 },
              { 3, 10, 0 },
              { 55981, 10, -4 },
              { 2134, 10, -3 },
              { 64641, 10, -4 },
              { 3866, 10, -3 },
              { 55981, 10, -4 },
              { 2134, 10, -3 },
              { 73301, 10, -4 },
              { 3866, 10, -3 },
              { 64641, 10, -4 },
              { 3, 10, 0 },
              { 73301, 10, -4 },
              { 3, 10, 0 },
              { 4, 10, 0 },
              { 462, 10, -2 },
              { 4, 10, 0 },
              { 2, 10, 0 },
              { 138, 10, -2 },
              { 2, 10, 0 },
              { 3903, 10, -3 },
              { 3056, 10, -3 },
              { 28291, 10, -4 },
              { 38291, 10, -4 },
              { 4676, 10, -3 },
              { 4903, 10, -3 },
              { 2134, 10, -3 },
              { 1597, 10, -3 },
              { 64641, 10, -4 },
              { 4403, 10, -3 },
              { 50611, 10, -4 },
              { 1597, 10, -3 },
              { 78671, 10, -4 },
              { 4403, 10, -3 },
              { 64641, 10, -4 },
              { 3, 10, 0 },
              { 78671, 10, -4 }
            },
            y {
              { -1, 10, 0 },
              { 2, 10, 0 },
              { 15, 10, -1 },
              { -1, 10, 0 },
              { -1, 10, 0 },
              { 2866, 10, -3 },
              { 1134, 10, -3 },
              { 0, 10, 0 },
              { 15, 10, -1 },
              { 1, 10, 0 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 2366, 10, -3 },
              { 634, 10, -3 },
              { -2, 10, 0 },
              { 25, 10, -1 },
              { -25, 10, -1 },
              { 2, 10, 0 },
              { -25, 10, -1 },
              { 35, 10, -1 },
              { -35, 10, -1 },
              { 25, 10, -1 },
              { -35, 10, -1 },
              { 4, 10, 0 },
              { -4, 10, 0 },
              { 35, 10, -1 },
              { 162, 10, -2 },
              { -62, 10, -2 },
              { 0, 10, 0 },
              { 62, 10, -2 },
              { 62, 10, -2 },
              { 0, 10, 0 },
              { -62, 10, -2 },
              { 2676, 10, -3 },
              { 2903, 10, -3 },
              { 2056, 10, -3 },
              { 324, 10, -3 },
              { 97, 10, -3 },
              { 944, 10, -3 },
              { 212, 10, -2 },
              { -219, 10, -2 },
              { 138, 10, -2 },
              { -219, 10, -2 },
              { 381, 10, -2 },
              { -381, 10, -2 },
              { 219, 10, -2 },
              { -381, 10, -2 },
              { 462, 10, -2 },
              { -462, 10, -2 },
              { 381, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                15,
                15,
                16,
                16,
                17,
                18,
                19,
                20,
                21,
                22,
                23,
                24
              },
              aid2 {
                17,
                19,
                18,
                20,
                21,
                22,
                23,
                24,
                25,
                26,
                25,
                26
              }
            }
          }
        }
      }
    },
    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 { 608, 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 5
      },
      {
        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 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 '00000371E07838006000000000000000000000000000000000003060
00000000000000014000001A04000800000C14A0D00232018000020A8000204200704200002008
10088818000088083022A011108060002080002888070000000C00000000000000000000000000
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 "2,4-bis(benzenesulfonyl)-2,4-dimethyl-pentan-3-ol"
      },
      {
        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 "2,4-bis(benzenesulfonyl)-2,4-dimethyl-3-pentanol"
      },
      {
        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 "2,4-bis(benzenesulfonyl)-2,4-dimethylpentan-3-ol"
      },
      {
        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 "2,4-bis(benzenesulfonyl)-2,4-dimethylpentan-3-ol"
      },
      {
        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 "2,4-dimethyl-2,4-bis(phenylsulfonyl)pentan-3-ol"
      },
      {
        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 "2,4-dibesyl-2,4-dimethyl-pentan-3-ol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C19H24O5S2/c1-18(2,25(21,22)15-11-7-5-8-12-15)17(
20)19(3,4)26(23,24)16-13-9-6-10-14-16/h5-14,17,20H,1-4H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "FOJLTNBFAZJRMN-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 { 27, 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 "396.10651621"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C19H24O5S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "396.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(C)(C(C(C)(C)S(=O)(=O)C1=CC=CC=C1)O)S(=O)(=O)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(C)(C(C(C)(C)S(=O)(=O)C1=CC=CC=C1)O)S(=O)(=O)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 { 105, 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 "396.10651621"
      }
    },
    count {
      heavy-atom 26,
      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 1,
      tautomers -1
    }
  }
}