PC-Compounds ::= {
  {
    id {
      id cid 57525866
    },
    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
      },
      element {
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        27,
        27,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        33,
        33,
        34,
        34,
        37,
        37,
        37,
        38
      },
      aid2 {
        32,
        36,
        36,
        36,
        38,
        38,
        38,
        16,
        44,
        19,
        24,
        36,
        35,
        37,
        39,
        56,
        39,
        18,
        19,
        21,
        28,
        32,
        17,
        19,
        20,
        18,
        22,
        23,
        27,
        28,
        25,
        40,
        41,
        24,
        42,
        26,
        43,
        26,
        29,
        30,
        45,
        31,
        46,
        47,
        33,
        48,
        34,
        49,
        32,
        50,
        35,
        51,
        35,
        52,
        53,
        54,
        55,
        39
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 16,
        above 8,
        top 17,
        bottom 19,
        below 20,
        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
        },
        conformers {
          {
            x {
              { 136503, 10, -4 },
              { 51339, 10, -4 },
              { 54999, 10, -4 },
              { 64999, 10, -4 },
              { 0, 10, 0 },
              { 366, 10, -3 },
              { 1366, 10, -3 },
              { 101028, 10, -4 },
              { 119938, 10, -4 },
              { 68659, 10, -4 },
              { 80495, 10, -4 },
              { 25981, 10, -4 },
              { 1732, 10, -3 },
              { 104102, 10, -4 },
              { 129431, 10, -4 },
              { 104102, 10, -4 },
              { 9464, 10, -3 },
              { 9464, 10, -3 },
              { 109938, 10, -4 },
              { 112202, 10, -4 },
              { 107209, 10, -4 },
              { 8598, 10, -3 },
              { 8598, 10, -3 },
              { 77319, 10, -4 },
              { 10053, 10, -3 },
              { 77319, 10, -4 },
              { 111174, 10, -4 },
              { 121331, 10, -4 },
              { 103637, 10, -4 },
              { 90745, 10, -4 },
              { 119275, 10, -4 },
              { 128403, 10, -4 },
              { 96958, 10, -4 },
              { 84067, 10, -4 },
              { 87173, 10, -4 },
              { 59999, 10, -4 },
              { 83602, 10, -4 },
              { 866, 10, -3 },
              { 1732, 10, -3 },
              { 111034, 10, -4 },
              { 112678, 10, -4 },
              { 8598, 10, -3 },
              { 8598, 10, -3 },
              { 94966, 10, -4 },
              { 7195, 10, -3 },
              { 105515, 10, -4 },
              { 121968, 10, -4 },
              { 109704, 10, -4 },
              { 88819, 10, -4 },
              { 118637, 10, -4 },
              { 98884, 10, -4 },
              { 78, 10, -1 },
              { 77708, 10, -4 },
              { 85528, 10, -4 },
              { 89495, 10, -4 },
              { 3135, 10, -3 }
            },
            y {
              { 94226, 10, -4 },
              { 62723, 10, -4 },
              { 76383, 10, -4 },
              { 59063, 10, -4 },
              { 41136, 10, -4 },
              { 54796, 10, -4 },
              { 37476, 10, -4 },
              { 80286, 10, -4 },
              { 62723, 10, -4 },
              { 72723, 10, -4 },
              { 15398, 10, -4 },
              { 46136, 10, -4 },
              { 61136, 10, -4 },
              { 54676, 10, -4 },
              { 78415, 10, -4 },
              { 7077, 10, -3 },
              { 67723, 10, -4 },
              { 57723, 10, -4 },
              { 62723, 10, -4 },
              { 76634, 10, -4 },
              { 4517, 10, -3 },
              { 72723, 10, -4 },
              { 52723, 10, -4 },
              { 67723, 10, -4 },
              { 37728, 10, -4 },
              { 57723, 10, -4 },
              { 86581, 10, -4 },
              { 72551, 10, -4 },
              { 28222, 10, -4 },
              { 3979, 10, -3 },
              { 92445, 10, -4 },
              { 88362, 10, -4 },
              { 20779, 10, -4 },
              { 32347, 10, -4 },
              { 22841, 10, -4 },
              { 67723, 10, -4 },
              { 5893, 10, -4 },
              { 46136, 10, -4 },
              { 51136, 10, -4 },
              { 40291, 10, -4 },
              { 48091, 10, -4 },
              { 78923, 10, -4 },
              { 46523, 10, -4 },
              { 81586, 10, -4 },
              { 54623, 10, -4 },
              { 89113, 10, -4 },
              { 66384, 10, -4 },
              { 26944, 10, -4 },
              { 45683, 10, -4 },
              { 98612, 10, -4 },
              { 14886, 10, -4 },
              { 33625, 10, -4 },
              { 3967, 10, -4 },
              { 0, 10, 0 },
              { 7819, 10, -4 },
              { 49236, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                15,
                15,
                16,
                17,
                17,
                18,
                20,
                20,
                22,
                23,
                24,
                25,
                25,
                27,
                29,
                30,
                31,
                33,
                34
              },
              aid2 {
                28,
                32,
                20,
                18,
                22,
                23,
                27,
                28,
                24,
                26,
                26,
                29,
                30,
                31,
                33,
                34,
                32,
                35,
                35
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        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 { 756, 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 "2021.05.07"
        },
        value ival 14
      },
      {
        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 2
      },
      {
        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 5
      },
      {
        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 '00000371E07B39C00000000000000000000000000001600000003C60
8000000000005801D000001F00000800000C4CC19A1E3ECE93081600A80235F75C028288203122
2008D8217E6C980E26F2C4B59B84702866C611D8F807FCDCF2CEA0400100000200004080020000
040000000000000000'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 "3-(6-fluoro-3-pyridyl)-3-hydroxy-1-[(4-methoxyphenyl)methy
l]-5-(trifluoromethoxy)indolin-2-one;2,2,2-trifluoroacetic 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 "3-(6-fluoro-3-pyridinyl)-3-hydroxy-1-[(4-methoxyphenyl)met
hyl]-5-(trifluoromethoxy)-2-indolone;2,2,2-trifluoroacetic 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 "3-(6-fluoropyridin-3-yl)-3-hydroxy-1-[(4-methoxyphenyl)met
hyl]-5-(trifluoromethoxy)indol-2-one;2,2,2-trifluoroacetic 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 "3-(6-fluoropyridin-3-yl)-3-hydroxy-1-[(4-methoxyphenyl)met
hyl]-5-(trifluoromethoxy)indol-2-one;2,2,2-trifluoroacetic 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 "3-(6-fluoranylpyridin-3-yl)-1-[(4-methoxyphenyl)methyl]-3-
oxidanyl-5-(trifluoromethyloxy)indol-2-one;2,2,2-tris(fluoranyl)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 "3-(6-fluoro-3-pyridyl)-3-hydroxy-1-p-anisyl-5-(trifluorome
thoxy)oxindole;2,2,2-trifluoroacetic 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/C22H16F4N2O4.C2HF3O2/c1-31-15-5-2-13(3-6-15)12-28
-18-8-7-16(32-22(24,25)26)10-17(18)21(30,20(28)29)14-4-9-19(23)27-11-14;3-2(4,
5)1(6)7/h2-11,30H,12H2,1H3;(H,6,7)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "MGOZGPIZPHWPTO-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "562.09748340"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C24H17F7N2O6"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "562.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=CC=C(C=C1)CN2C3=C(C=C(C=C3)OC(F)(F)F)C(C2=O)(C4=CN=C(
C=C4)F)O.C(=O)(C(F)(F)F)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=CC=C(C=C1)CN2C3=C(C=C(C=C3)OC(F)(F)F)C(C2=O)(C4=CN=C(
C=C4)F)O.C(=O)(C(F)(F)F)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 { 109, 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 "562.09748340"
      }
    },
    count {
      heavy-atom 39,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 2,
      tautomers -1
    }
  }
}