PC-Compounds ::= {
  {
    id {
      id cid 57525853
    },
    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
      },
      element {
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        27,
        27,
        27,
        28,
        29,
        30,
        30,
        31,
        31,
        32,
        34,
        34,
        36,
        36,
        36,
        37
      },
      aid2 {
        33,
        33,
        33,
        37,
        37,
        37,
        19,
        20,
        25,
        33,
        35,
        36,
        38,
        54,
        38,
        15,
        16,
        19,
        32,
        35,
        17,
        21,
        18,
        39,
        40,
        20,
        22,
        23,
        24,
        20,
        26,
        41,
        25,
        42,
        28,
        43,
        29,
        44,
        26,
        45,
        28,
        29,
        30,
        46,
        47,
        31,
        32,
        34,
        48,
        49,
        35,
        50,
        51,
        52,
        53,
        38
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        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
        },
        conformers {
          {
            x {
              { 366, 10, -3 },
              { 0, 10, 0 },
              { 1366, 10, -3 },
              { 51008, 10, -4 },
              { 54668, 10, -4 },
              { 64668, 10, -4 },
              { 686, 10, -2 },
              { 5587, 10, -3 },
              { 1732, 10, -3 },
              { 124366, 10, -4 },
              { 76988, 10, -4 },
              { 68328, 10, -4 },
              { 52764, 10, -4 },
              { 107902, 10, -4 },
              { 43301, 10, -4 },
              { 5587, 10, -3 },
              { 43301, 10, -4 },
              { 65655, 10, -4 },
              { 586, 10, -2 },
              { 52764, 10, -4 },
              { 34641, 10, -4 },
              { 34641, 10, -4 },
              { 68762, 10, -4 },
              { 72334, 10, -4 },
              { 25981, 10, -4 },
              { 25981, 10, -4 },
              { 85225, 10, -4 },
              { 78547, 10, -4 },
              { 82119, 10, -4 },
              { 9501, 10, -3 },
              { 101689, 10, -4 },
              { 98117, 10, -4 },
              { 866, 10, -3 },
              { 111474, 10, -4 },
              { 11458, 10, -3 },
              { 127472, 10, -4 },
              { 59668, 10, -4 },
              { 68328, 10, -4 },
              { 49732, 10, -4 },
              { 55664, 10, -4 },
              { 34641, 10, -4 },
              { 34641, 10, -4 },
              { 64621, 10, -4 },
              { 70408, 10, -4 },
              { 20611, 10, -4 },
              { 80473, 10, -4 },
              { 86259, 10, -4 },
              { 99763, 10, -4 },
              { 93976, 10, -4 },
              { 115614, 10, -4 },
              { 121579, 10, -4 },
              { 129398, 10, -4 },
              { 133365, 10, -4 },
              { 82358, 10, -4 }
            },
            y {
              { 61046, 10, -4 },
              { 47386, 10, -4 },
              { 43726, 10, -4 },
              { 88587, 10, -4 },
              { 102247, 10, -4 },
              { 84927, 10, -4 },
              { 47386, 10, -4 },
              { 64939, 10, -4 },
              { 57386, 10, -4 },
              { 15398, 10, -4 },
              { 93587, 10, -4 },
              { 108587, 10, -4 },
              { 39339, 10, -4 },
              { 10018, 10, -4 },
              { 42386, 10, -4 },
              { 29834, 10, -4 },
              { 52386, 10, -4 },
              { 27772, 10, -4 },
              { 47386, 10, -4 },
              { 55434, 10, -4 },
              { 37386, 10, -4 },
              { 57386, 10, -4 },
              { 18266, 10, -4 },
              { 35215, 10, -4 },
              { 52386, 10, -4 },
              { 42386, 10, -4 },
              { 23647, 10, -4 },
              { 16204, 10, -4 },
              { 33152, 10, -4 },
              { 21585, 10, -4 },
              { 29028, 10, -4 },
              { 1208, 10, -3 },
              { 52386, 10, -4 },
              { 26966, 10, -4 },
              { 17461, 10, -4 },
              { 5893, 10, -4 },
              { 93587, 10, -4 },
              { 98587, 10, -4 },
              { 2896, 10, -3 },
              { 23637, 10, -4 },
              { 31186, 10, -4 },
              { 63586, 10, -4 },
              { 13652, 10, -4 },
              { 41108, 10, -4 },
              { 39286, 10, -4 },
              { 10311, 10, -4 },
              { 37767, 10, -4 },
              { 34921, 10, -4 },
              { 7465, 10, -4 },
              { 3158, 10, -3 },
              { 3967, 10, -4 },
              { 0, 10, 0 },
              { 7819, 10, -4 },
              { 96687, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                14,
                14,
                15,
                15,
                17,
                18,
                18,
                21,
                22,
                23,
                24,
                25,
                27,
                27,
                30,
                30,
                31,
                34
              },
              aid2 {
                32,
                35,
                17,
                21,
                22,
                23,
                24,
                26,
                25,
                28,
                29,
                26,
                28,
                29,
                31,
                32,
                34,
                35
              }
            }
          }
        }
      }
    },
    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 "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 749, 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 13
      },
      {
        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 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
8000000000005801D000001F00000800000C0CC19A163ECE93081600A802B5F75C008288203522
2008D821BE6CD80C26FAC4B5BB8431A864C611C8E9C7BEDCF2CEC0400100000200008080020000
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 "1-[[4-(6-methoxy-3-pyridyl)phenyl]methyl]-5-(trifluorometh
oxy)indoline-2,3-dione;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 "1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-(trifluorome
thoxy)indole-2,3-dione;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 "1-[[4-(6-methoxypyridin-3-yl)phenyl]methyl]-5-(trifluorome
thoxy)indole-2,3-dione;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 "1-[[4-(6-methoxypyridin-3-yl)phenyl]methyl]-5-(trifluorome
thoxy)indole-2,3-dione;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 "1-[[4-(6-methoxypyridin-3-yl)phenyl]methyl]-5-(trifluorome
thyloxy)indole-2,3-dione;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 "1-[4-(6-methoxy-3-pyridyl)benzyl]-5-(trifluoromethoxy)isat
in;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/C22H15F3N2O4.C2HF3O2/c1-30-19-9-6-15(11-26-19)14-
4-2-13(3-5-14)12-27-18-8-7-16(31-22(23,24)25)10-17(18)20(28)21(27)29;3-2(4,5)1
(6)7/h2-11H,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 "WNFRREFAEZBHBY-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 "542.09125521"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C24H16F6N2O6"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "542.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=NC=C(C=C1)C2=CC=C(C=C2)CN3C4=C(C=C(C=C4)OC(F)(F)F)C(=
O)C3=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=NC=C(C=C1)C2=CC=C(C=C2)CN3C4=C(C=C(C=C4)OC(F)(F)F)C(=
O)C3=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 { 106, 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 "542.09125521"
      }
    },
    count {
      heavy-atom 38,
      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 2,
      tautomers -1
    }
  }
}