PC-Compounds ::= {
  {
    id {
      id cid 58800735
    },
    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
      },
      element {
        s,
        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,
        h
      },
      charge {
        {
          aid 2,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        23
      },
      aid2 {
        2,
        3,
        4,
        9,
        7,
        9,
        10,
        9,
        11,
        13,
        8,
        15,
        12,
        13,
        16,
        17,
        24,
        19,
        20,
        25,
        14,
        18,
        26,
        22,
        23,
        27,
        21,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        21,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48
      },
      order {
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 2366, 10, -3 },
              { 3366, 10, -3 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 6358, 10, -3 },
              { 45981, 10, -4 },
              { 63465, 10, -4 },
              { 6358, 10, -3 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 72641, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 72641, 10, -4 },
              { 72067, 10, -4 },
              { 54747, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 63393, 10, -4 },
              { 63509, 10, -4 },
              { 51541, 10, -4 },
              { 6001, 10, -3 },
              { 57741, 10, -4 },
              { 3422, 10, -3 },
              { 31951, 10, -4 },
              { 4042, 10, -3 },
              { 77998, 10, -4 },
              { 3486, 10, -3 },
              { 2866, 10, -3 },
              { 2246, 10, -3 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 },
              { 77998, 10, -4 },
              { 75228, 10, -4 },
              { 774, 10, -2 },
              { 68905, 10, -4 },
              { 57785, 10, -4 },
              { 49342, 10, -4 },
              { 5171, 10, -3 }
            },
            y {
              { -10223, 10, -4 },
              { -15223, 10, -4 },
              { -1563, 10, -4 },
              { -18883, 10, -4 },
              { -10223, 10, -4 },
              { 4777, 10, -4 },
              { -5223, 10, -4 },
              { 4777, 10, -4 },
              { -5223, 10, -4 },
              { -20223, 10, -4 },
              { 9777, 10, -4 },
              { 10124, 10, -4 },
              { 9777, 10, -4 },
              { 20123, 10, -4 },
              { -1057, 10, -3 },
              { -25223, 10, -4 },
              { -25223, 10, -4 },
              { 4985, 10, -4 },
              { 19777, 10, -4 },
              { 4777, 10, -4 },
              { -5431, 10, -4 },
              { 25223, 10, -4 },
              { 25023, 10, -4 },
              { -26423, 10, -4 },
              { 3577, 10, -4 },
              { 15977, 10, -4 },
              { 26323, 10, -4 },
              { -16769, 10, -4 },
              { -30592, 10, -4 },
              { -28323, 10, -4 },
              { -19854, 10, -4 },
              { -19854, 10, -4 },
              { -28323, 10, -4 },
              { -30592, 10, -4 },
              { 8106, 10, -4 },
              { 19777, 10, -4 },
              { 25977, 10, -4 },
              { 19777, 10, -4 },
              { 10146, 10, -4 },
              { 1677, 10, -4 },
              { -592, 10, -4 },
              { -8552, 10, -4 },
              { 1989, 10, -3 },
              { 28385, 10, -4 },
              { 30556, 10, -4 },
              { 30427, 10, -4 },
              { 2806, 10, -3 },
              { 19618, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                6,
                7,
                7,
                8,
                8,
                12,
                15,
                18
              },
              aid2 {
                7,
                9,
                9,
                13,
                8,
                15,
                12,
                13,
                18,
                21,
                21
              }
            }
          }
        }
      }
    },
    charge -1,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 476, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 3
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 0
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 3
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371E07830004000000000000000000000000000000000003060
00000000000000C15000001804000000000D008058003201C00000028002204200704200402000
000888100000880820228011108020002080000888070080C00ED000028000140000A000050000
280000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1,3,5-triisopropylnaphthalene-2-sulfonate"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1,3,5-tri(propan-2-yl)-2-naphthalenesulfonate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1,3,5-tri(propan-2-yl)naphthalene-2-sulfonate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1,3,5-tri(propan-2-yl)naphthalene-2-sulfonate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1,3,5-tri(propan-2-yl)naphthalene-2-sulfonate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1,3,5-triisopropylnaphthalene-2-sulfonate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C19H26O3S/c1-11(2)14-8-7-9-15-17(14)10-16(12(3)4)
19(23(20,21)22)18(15)13(5)6/h7-13H,1-6H3,(H,20,21,22)/p-1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "BGNVCPPQUBKNCV-UHFFFAOYSA-M"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 52, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "333.15244083"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C19H25O3S-"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "333.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(C)C1=CC=CC2=C(C(=C(C=C21)C(C)C)S(=O)(=O)[O-])C(C)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(C)C1=CC=CC2=C(C(=C(C=C21)C(C)C)S(=O)(=O)[O-])C(C)C"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 656, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "333.15244083"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}