PC-Compounds ::= {
  {
    id {
      id cid 59163410
    },
    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
      },
      element {
        s,
        p,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        6,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        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,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28
      },
      aid2 {
        3,
        4,
        5,
        29,
        7,
        14,
        15,
        70,
        7,
        9,
        12,
        30,
        8,
        31,
        10,
        32,
        33,
        11,
        34,
        35,
        11,
        13,
        36,
        37,
        38,
        16,
        17,
        39,
        40,
        41,
        42,
        18,
        43,
        44,
        19,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        20,
        53,
        54,
        21,
        55,
        56,
        22,
        57,
        58,
        23,
        59,
        60,
        24,
        61,
        62,
        63,
        64,
        65,
        25,
        26,
        27,
        66,
        28,
        67,
        29,
        68,
        29,
        69
      },
      order {
        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,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 2,
        above 7,
        top 14,
        bottom 15,
        below -1,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 7,
        top 9,
        bottom 12,
        below 30,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 2,
        top 6,
        bottom 8,
        below 31,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 8,
        top 11,
        bottom 13,
        below 36,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 97942, 10, -4 },
              { 45981, 10, -4 },
              { 106603, 10, -4 },
              { 92942, 10, -4 },
              { 102942, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 63301, 10, -4 },
              { 2866, 10, -3 },
              { 63301, 10, -4 },
              { 2866, 10, -3 },
              { 71962, 10, -4 },
              { 71962, 10, -4 },
              { 80622, 10, -4 },
              { 80622, 10, -4 },
              { 89282, 10, -4 },
              { 89282, 10, -4 },
              { 4269, 10, -3 },
              { 5135, 10, -3 },
              { 60747, 10, -4 },
              { 56762, 10, -4 },
              { 31215, 10, -4 },
              { 352, 10, -2 },
              { 54641, 10, -4 },
              { 41996, 10, -4 },
              { 49966, 10, -4 },
              { 2866, 10, -3 },
              { 60201, 10, -4 },
              { 68671, 10, -4 },
              { 66401, 10, -4 },
              { 56762, 10, -4 },
              { 60747, 10, -4 },
              { 31215, 10, -4 },
              { 352, 10, -2 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 },
              { 3486, 10, -3 },
              { 2866, 10, -3 },
              { 2246, 10, -3 },
              { 5252, 10, -3 },
              { 48535, 10, -4 },
              { 43426, 10, -4 },
              { 39441, 10, -4 },
              { 65422, 10, -4 },
              { 69407, 10, -4 },
              { 22554, 10, -4 },
              { 2654, 10, -3 },
              { 61181, 10, -4 },
              { 57196, 10, -4 },
              { 3486, 10, -3 },
              { 2866, 10, -3 },
              { 2246, 10, -3 },
              { 66592, 10, -4 },
              { 80622, 10, -4 },
              { 80622, 10, -4 },
              { 94651, 10, -4 },
              { 106603, 10, -4 }
            },
            y {
              { 344, 10, -2 },
              { -156, 10, -2 },
              { 394, 10, -2 },
              { 4306, 10, -3 },
              { 2574, 10, -3 },
              { -306, 10, -2 },
              { -256, 10, -2 },
              { -306, 10, -2 },
              { -406, 10, -2 },
              { -406, 10, -2 },
              { -456, 10, -2 },
              { -256, 10, -2 },
              { -456, 10, -2 },
              { -106, 10, -2 },
              { -106, 10, -2 },
              { -306, 10, -2 },
              { -156, 10, -2 },
              { -6, 10, -2 },
              { -6, 10, -2 },
              { 44, 10, -2 },
              { 44, 10, -2 },
              { 144, 10, -2 },
              { 144, 10, -2 },
              { 194, 10, -2 },
              { 294, 10, -2 },
              { 144, 10, -2 },
              { 344, 10, -2 },
              { 194, 10, -2 },
              { 294, 10, -2 },
              { -337, 10, -2 },
              { -225, 10, -2 },
              { -31677, 10, -4 },
              { -24774, 10, -4 },
              { -39523, 10, -4 },
              { -46426, 10, -4 },
              { -468, 10, -2 },
              { -5035, 10, -3 },
              { -5035, 10, -3 },
              { -318, 10, -2 },
              { -50969, 10, -4 },
              { -487, 10, -2 },
              { -40231, 10, -4 },
              { -16426, 10, -4 },
              { -9523, 10, -4 },
              { -9523, 10, -4 },
              { -16426, 10, -4 },
              { -25231, 10, -4 },
              { -337, 10, -2 },
              { -35969, 10, -4 },
              { -156, 10, -2 },
              { -94, 10, -2 },
              { -156, 10, -2 },
              { 5226, 10, -4 },
              { -1677, 10, -4 },
              { -1677, 10, -4 },
              { 5226, 10, -4 },
              { -1426, 10, -4 },
              { 5477, 10, -4 },
              { 5477, 10, -4 },
              { -1426, 10, -4 },
              { 20226, 10, -4 },
              { 13323, 10, -4 },
              { 144, 10, -2 },
              { 206, 10, -2 },
              { 144, 10, -2 },
              { 325, 10, -2 },
              { 82, 10, -2 },
              { 406, 10, -2 },
              { 163, 10, -2 },
              { 456, 10, -2 }
            },
            style {
              annotation {
                wavy,
                wavy,
                wavy,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                6,
                7,
                10,
                24,
                24,
                25,
                26,
                27,
                28
              },
              aid2 {
                15,
                12,
                8,
                13,
                25,
                26,
                27,
                28,
                29,
                29
              }
            }
          }
        }
      }
    },
    charge 0,
    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 { 549, 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 1
      },
      {
        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 11
      },
      {
        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 '00000371F07830024000000000000000000000000000000000003060
0000000000000001000000180C000800000D008858003201800000A28002204200704200402000
000888180000880820228011108020002080000888070080C00E9000000000000000A000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[4-[butyl-(2-isopropyl-5-methyl-cyclohexyl)phosphanyl]bu
tyl]benzenesulfonic acid"
      },
      {
        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 "4-[4-[butyl-(5-methyl-2-propan-2-ylcyclohexyl)phosphino]bu
tyl]benzenesulfonic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[4-[butyl-(5-methyl-2-propan-2-ylcyclohexyl)phosphanyl]b
utyl]benzenesulfonic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[4-[butyl-(5-methyl-2-propan-2-ylcyclohexyl)phosphanyl]b
utyl]benzenesulfonic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[4-[butyl-(5-methyl-2-propan-2-yl-cyclohexyl)phosphanyl]
butyl]benzenesulfonic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[4-[butyl-(2-isopropyl-5-methyl-cyclohexyl)phosphino]but
yl]besylic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C24H41O3PS/c1-5-6-16-28(24-18-20(4)10-15-23(24)19
(2)3)17-8-7-9-21-11-13-22(14-12-21)29(25,26)27/h11-14,19-20,23-24H,5-10,15-18H
2,1-4H3,(H,25,26,27)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "PGAOGAHTXDEGNU-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 61, 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 "440.25140334"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C24H41O3PS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "440.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCCP(CCCCC1=CC=C(C=C1)S(=O)(=O)O)C2CC(CCC2C(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 "CCCCP(CCCCC1=CC=C(C=C1)S(=O)(=O)O)C2CC(CCC2C(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 { 628, 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 "440.25140334"
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 4,
      atom-chiral-def 0,
      atom-chiral-undef 4,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}