PC-Compounds ::= {
  {
    id {
      id cid 69735845
    },
    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,
        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,
        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,
        11,
        11,
        11,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        24,
        24,
        25,
        25,
        26,
        27,
        28,
        28,
        28,
        29,
        29,
        29
      },
      aid2 {
        10,
        12,
        14,
        16,
        23,
        23,
        23,
        22,
        29,
        30,
        48,
        30,
        12,
        13,
        13,
        14,
        12,
        15,
        17,
        21,
        31,
        32,
        20,
        23,
        19,
        24,
        25,
        33,
        19,
        22,
        28,
        34,
        27,
        35,
        36,
        37,
        38,
        26,
        26,
        39,
        27,
        40,
        41,
        42,
        43,
        44,
        45,
        30,
        46,
        47
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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 {
              { 71644, 10, -4 },
              { 72924, 10, -4 },
              { 53754, 10, -4 },
              { 57414, 10, -4 },
              { 67414, 10, -4 },
              { 49413, 10, -4 },
              { 23644, 10, -4 },
              { 37657, 10, -4 },
              { 87825, 10, -4 },
              { 74734, 10, -4 },
              { 79734, 10, -4 },
              { 79734, 10, -4 },
              { 84734, 10, -4 },
              { 68857, 10, -4 },
              { 71074, 10, -4 },
              { 67046, 10, -4 },
              { 88395, 10, -4 },
              { 65236, 10, -4 },
              { 71114, 10, -4 },
              { 71074, 10, -4 },
              { 90612, 10, -4 },
              { 5529, 10, -3 },
              { 62414, 10, -4 },
              { 57101, 10, -4 },
              { 88395, 10, -4 },
              { 51223, 10, -4 },
              { 79734, 10, -4 },
              { 69303, 10, -4 },
              { 39467, 10, -4 },
              { 3359, 10, -3 },
              { 63717, 10, -4 },
              { 6455, 10, -3 },
              { 93764, 10, -4 },
              { 7728, 10, -3 },
              { 65705, 10, -4 },
              { 95628, 10, -4 },
              { 94257, 10, -4 },
              { 85596, 10, -4 },
              { 54579, 10, -4 },
              { 93764, 10, -4 },
              { 45057, 10, -4 },
              { 79734, 10, -4 },
              { 74967, 10, -4 },
              { 71825, 10, -4 },
              { 63639, 10, -4 },
              { 33895, 10, -4 },
              { 41176, 10, -4 },
              { 2, 10, 0 }
            },
            y {
              { -197, 10, -2 },
              { 7037, 10, -4 },
              { -30578, 10, -4 },
              { -44238, 10, -4 },
              { -26917, 10, -4 },
              { 39397, 10, -4 },
              { 45397, 10, -4 },
              { 55578, 10, -4 },
              { -197, 10, -2 },
              { -10189, 10, -4 },
              { -35578, 10, -4 },
              { -25578, 10, -4 },
              { -10189, 10, -4 },
              { -2099, 10, -4 },
              { -40578, 10, -4 },
              { 15127, 10, -4 },
              { -40578, 10, -4 },
              { 32352, 10, -4 },
              { 24262, 10, -4 },
              { -50578, 10, -4 },
              { -2099, 10, -4 },
              { 31307, 10, -4 },
              { -35578, 10, -4 },
              { 14081, 10, -4 },
              { -50578, 10, -4 },
              { 22172, 10, -4 },
              { -55578, 10, -4 },
              { 41488, 10, -4 },
              { 38352, 10, -4 },
              { 46442, 10, -4 },
              { 1368, 10, -4 },
              { -6559, 10, -4 },
              { -37478, 10, -4 },
              { 2491, 10, -3 },
              { -53678, 10, -4 },
              { -5743, 10, -4 },
              { 2917, 10, -4 },
              { 1545, 10, -4 },
              { 8417, 10, -4 },
              { -53678, 10, -4 },
              { 21524, 10, -4 },
              { -61777, 10, -4 },
              { 38966, 10, -4 },
              { 47152, 10, -4 },
              { 4401, 10, -3 },
              { 35634, 10, -4 },
              { 32392, 10, -4 },
              { 50413, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                9,
                9,
                10,
                11,
                11,
                15,
                16,
                16,
                17,
                18,
                18,
                20,
                22,
                24,
                25
              },
              aid2 {
                10,
                12,
                12,
                13,
                13,
                15,
                17,
                20,
                19,
                24,
                25,
                19,
                22,
                27,
                26,
                26,
                27
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 58, 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 "2021.05.07"
        },
        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 "2021.05.07"
        },
        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 "2021.05.07"
        },
        value ival 7
      },
      {
        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 "2021.05.07"
        },
        value binary '00000371E07A31806000000000000000000000000001600000003060
0000000000000001D000001F04000800000C0CA5DE12B28F92081608AC0324F24C0282F8A06128
3808983C764C980D26A2E4B11F863828E4C011EBA80790C0A00E80800080001800000100010000
300000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[2-methyl-4-[[4-methyl-2-[2-(trifluoromethyl)phenyl]thia
zol-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 "2021.05.07"
        },
        value sval "2-[2-methyl-4-[[4-methyl-2-[2-(trifluoromethyl)phenyl]-5-t
hiazolyl]methylthio]phenoxy]acetic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[2-methyl-4-[[4-methyl-2-[2-(trifluoromethyl)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 "2021.05.07"
        },
        value sval "2-[2-methyl-4-[[4-methyl-2-[2-(trifluoromethyl)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 "2021.05.07"
        },
        value sval "2-[2-methyl-4-[[4-methyl-2-[2-(trifluoromethyl)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 "2021.05.07"
        },
        value sval "2-[2-methyl-4-[[4-methyl-2-[2-(trifluoromethyl)phenyl]thia
zol-5-yl]methylthio]phenoxy]acetic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C21H18F3NO3S2/c1-12-9-14(7-8-17(12)28-10-19(26)27
)29-11-18-13(2)25-20(30-18)15-5-3-4-6-16(15)21(22,23)24/h3-9H,10-11H2,1-2H3,(H
,26,27)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "GNIGZMLMRNEDBB-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 59, 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 "453.06802027"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C21H18F3NO3S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "453.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC=CC=C3C(F)(F)F)C)OCC(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC=CC=C3C(F)(F)F)C)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 "2021.05.07"
        },
        value fval { 113, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "453.06802027"
      }
    },
    count {
      heavy-atom 30,
      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
    }
  }
}