PC-Compounds ::= {
  {
    id {
      id cid 69886868
    },
    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,
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        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68
      },
      element {
        s,
        s,
        f,
        f,
        f,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        28,
        29,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        36,
        37,
        38,
        40,
        40,
        40,
        41,
        41,
        41
      },
      aid2 {
        13,
        16,
        15,
        27,
        39,
        39,
        39,
        36,
        41,
        42,
        68,
        42,
        12,
        16,
        11,
        12,
        43,
        44,
        14,
        17,
        13,
        15,
        18,
        19,
        45,
        46,
        20,
        21,
        47,
        23,
        24,
        22,
        48,
        25,
        26,
        22,
        49,
        50,
        33,
        51,
        34,
        52,
        29,
        53,
        30,
        54,
        31,
        35,
        29,
        30,
        39,
        55,
        56,
        32,
        57,
        36,
        40,
        37,
        58,
        37,
        59,
        38,
        60,
        38,
        61,
        62,
        63,
        64,
        65,
        42,
        66,
        67
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        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,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68
        },
        conformers {
          {
            x {
              { 68, 10, -1 },
              { 55267, 10, -4 },
              { 7609, 10, -3 },
              { 6609, 10, -3 },
              { 8609, 10, -3 },
              { 31756, 10, -4 },
              { 34013, 10, -4 },
              { 2, 10, 0 },
              { 8418, 10, -3 },
              { 86968, 10, -4 },
              { 96913, 10, -4 },
              { 8109, 10, -3 },
              { 7109, 10, -3 },
              { 102791, 10, -4 },
              { 65212, 10, -4 },
              { 7609, 10, -3 },
              { 100981, 10, -4 },
              { 98724, 10, -4 },
              { 112736, 10, -4 },
              { 7609, 10, -3 },
              { 110926, 10, -4 },
              { 116804, 10, -4 },
              { 104602, 10, -4 },
              { 88778, 10, -4 },
              { 6743, 10, -3 },
              { 8475, 10, -3 },
              { 49389, 10, -4 },
              { 7609, 10, -3 },
              { 6743, 10, -3 },
              { 8475, 10, -3 },
              { 39444, 10, -4 },
              { 33566, 10, -4 },
              { 100534, 10, -4 },
              { 84711, 10, -4 },
              { 53457, 10, -4 },
              { 37634, 10, -4 },
              { 90589, 10, -4 },
              { 47579, 10, -4 },
              { 7609, 10, -3 },
              { 23621, 10, -4 },
              { 35823, 10, -4 },
              { 29945, 10, -4 },
              { 88677, 10, -4 },
              { 81396, 10, -4 },
              { 70785, 10, -4 },
              { 63503, 10, -4 },
              { 97336, 10, -4 },
              { 116381, 10, -4 },
              { 113448, 10, -4 },
              { 12297, 10, -3 },
              { 110768, 10, -4 },
              { 85134, 10, -4 },
              { 62061, 10, -4 },
              { 9012, 10, -3 },
              { 62061, 10, -4 },
              { 9012, 10, -3 },
              { 36922, 10, -4 },
              { 104178, 10, -4 },
              { 78545, 10, -4 },
              { 59623, 10, -4 },
              { 88067, 10, -4 },
              { 501, 10, -2 },
              { 22973, 10, -4 },
              { 17455, 10, -4 },
              { 24269, 10, -4 },
              { 40963, 10, -4 },
              { 4013, 10, -3 },
              { 30368, 10, -4 }
            },
            y {
              { -12208, 10, -4 },
              { 4348, 10, -4 },
              { -68086, 10, -4 },
              { -58086, 10, -4 },
              { -58086, 10, -4 },
              { 36708, 10, -4 },
              { 6307, 10, -3 },
              { 52889, 10, -4 },
              { -12208, 10, -4 },
              { 5393, 10, -4 },
              { 4348, 10, -4 },
              { -2697, 10, -4 },
              { -2697, 10, -4 },
              { 12438, 10, -4 },
              { 5393, 10, -4 },
              { -18086, 10, -4 },
              { -4788, 10, -4 },
              { 21573, 10, -4 },
              { 11393, 10, -4 },
              { -28086, 10, -4 },
              { -5833, 10, -4 },
              { 2257, 10, -4 },
              { 29664, 10, -4 },
              { 22619, 10, -4 },
              { -33086, 10, -4 },
              { -33086, 10, -4 },
              { 12438, 10, -4 },
              { -48086, 10, -4 },
              { -43086, 10, -4 },
              { -43086, 10, -4 },
              { 11393, 10, -4 },
              { 19483, 10, -4 },
              { 38799, 10, -4 },
              { 31754, 10, -4 },
              { 21573, 10, -4 },
              { 28618, 10, -4 },
              { 39844, 10, -4 },
              { 29664, 10, -4 },
              { -58086, 10, -4 },
              { 18438, 10, -4 },
              { 45844, 10, -4 },
              { 53934, 10, -4 },
              { 11353, 10, -4 },
              { 8111, 10, -4 },
              { 8111, 10, -4 },
              { 11353, 10, -4 },
              { -9804, 10, -4 },
              { 16409, 10, -4 },
              { -11497, 10, -4 },
              { 1609, 10, -4 },
              { 29016, 10, -4 },
              { 17603, 10, -4 },
              { -29986, 10, -4 },
              { -29986, 10, -4 },
              { -46186, 10, -4 },
              { -46186, 10, -4 },
              { 5729, 10, -4 },
              { 43815, 10, -4 },
              { 32402, 10, -4 },
              { 22222, 10, -4 },
              { 45508, 10, -4 },
              { 35328, 10, -4 },
              { 24604, 10, -4 },
              { 1779, 10, -3 },
              { 12272, 10, -4 },
              { 42377, 10, -4 },
              { 50304, 10, -4 },
              { 68086, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                9,
                9,
                11,
                11,
                12,
                14,
                17,
                18,
                18,
                19,
                20,
                20,
                21,
                23,
                24,
                25,
                26,
                27,
                27,
                28,
                28,
                31,
                32,
                33,
                34,
                35,
                36
              },
              aid2 {
                13,
                16,
                12,
                16,
                14,
                17,
                13,
                19,
                21,
                23,
                24,
                22,
                25,
                26,
                22,
                33,
                34,
                29,
                30,
                31,
                35,
                29,
                30,
                32,
                36,
                37,
                37,
                38,
                38
              }
            }
          }
        }
      }
    },
    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 { 849, 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 9
      },
      {
        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 10
      },
      {
        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 '00000371E07E31806000000000000000000000000001600000003060
C180000000000001D400001F04000800000C0CA5DE12B28F92081608AC0324F24C0282F8A06128
3808983C764C980D26A2E4B11F863828E4C011EBA80790C0E00EC0800080001800008100010000
300000000000000000'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-[2-methyl-4-[[4-[(2-phenylphenyl)methyl]-2-[4-(trifluoro
methyl)phenyl]thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid"
      },
      {
        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-[2-methyl-4-[[4-[(2-phenylphenyl)methyl]-2-[4-(trifluoro
methyl)phenyl]-5-thiazolyl]methylthio]phenoxy]acetic acid"
      },
      {
        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-[2-methyl-4-[[4-[(2-phenylphenyl)methyl]-2-[4-(trifluoro
methyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid"
      },
      {
        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-[2-methyl-4-[[4-[(2-phenylphenyl)methyl]-2-[4-(trifluoro
methyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid"
      },
      {
        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-[2-methyl-4-[[4-[(2-phenylphenyl)methyl]-2-[4-(trifluoro
methyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]ethanoic acid"
      },
      {
        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-[2-methyl-4-[[4-(2-phenylbenzyl)-2-[4-(trifluoromethyl)p
henyl]thiazol-5-yl]methylthio]phenoxy]acetic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C33H26F3NO3S2/c1-21-17-26(15-16-29(21)40-19-31(38
)39)41-20-30-28(18-24-9-5-6-10-27(24)22-7-3-2-4-8-22)37-32(42-30)23-11-13-25(1
4-12-23)33(34,35)36/h2-17H,18-20H2,1H3,(H,38,39)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "RDVRGJIJSYYKPY-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 { 91, 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 "605.13062052"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C33H26F3NO3S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "605.7"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)CC4=CC=
CC=C4C5=CC=CC=C5)OCC(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)CC4=CC=
CC=C4C5=CC=CC=C5)OCC(=O)O"
      },
      {
        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 { 113, 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 "605.13062052"
      }
    },
    count {
      heavy-atom 42,
      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
    }
  }
}