PC-Compounds ::= {
  {
    id {
      id cid 53338814
    },
    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
      },
      element {
        f,
        f,
        f,
        f,
        f,
        f,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        26,
        26,
        27,
        28,
        29
      },
      aid2 {
        25,
        25,
        25,
        29,
        29,
        29,
        19,
        43,
        30,
        44,
        30,
        13,
        16,
        33,
        15,
        28,
        13,
        14,
        17,
        31,
        32,
        15,
        20,
        19,
        18,
        22,
        21,
        34,
        23,
        25,
        21,
        24,
        35,
        36,
        26,
        37,
        27,
        38,
        28,
        39,
        27,
        40,
        41,
        42,
        30
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 366, 10, -3 },
              { 0, 10, 0 },
              { 1366, 10, -3 },
              { 90453, 10, -4 },
              { 86793, 10, -4 },
              { 100453, 10, -4 },
              { 34641, 10, -4 },
              { 112774, 10, -4 },
              { 104114, 10, -4 },
              { 25981, 10, -4 },
              { 52241, 10, -4 },
              { 34641, 10, -4 },
              { 34641, 10, -4 },
              { 43301, 10, -4 },
              { 43301, 10, -4 },
              { 25981, 10, -4 },
              { 25981, 10, -4 },
              { 1732, 10, -3 },
              { 34641, 10, -4 },
              { 52241, 10, -4 },
              { 25981, 10, -4 },
              { 34641, 10, -4 },
              { 1732, 10, -3 },
              { 61301, 10, -4 },
              { 866, 10, -3 },
              { 34641, 10, -4 },
              { 25981, 10, -4 },
              { 61301, 10, -4 },
              { 95453, 10, -4 },
              { 104114, 10, -4 },
              { 40747, 10, -4 },
              { 36762, 10, -4 },
              { 20611, 10, -4 },
              { 20611, 10, -4 },
              { 52169, 10, -4 },
              { 20611, 10, -4 },
              { 4001, 10, -3 },
              { 11951, 10, -4 },
              { 66659, 10, -4 },
              { 4001, 10, -3 },
              { 25981, 10, -4 },
              { 66659, 10, -4 },
              { 29272, 10, -4 },
              { 118143, 10, -4 }
            },
            y {
              { 6676, 10, -3 },
              { 531, 10, -2 },
              { 4944, 10, -3 },
              { 4764, 10, -3 },
              { 3398, 10, -3 },
              { 3032, 10, -3 },
              { 31, 10, -2 },
              { 3898, 10, -3 },
              { 5398, 10, -3 },
              { 481, 10, -2 },
              { 12753, 10, -4 },
              { 331, 10, -2 },
              { 431, 10, -2 },
              { 281, 10, -2 },
              { 181, 10, -2 },
              { 581, 10, -2 },
              { 281, 10, -2 },
              { 631, 10, -2 },
              { 131, 10, -2 },
              { 33447, 10, -4 },
              { 181, 10, -2 },
              { 631, 10, -2 },
              { 731, 10, -2 },
              { 28308, 10, -4 },
              { 581, 10, -2 },
              { 731, 10, -2 },
              { 781, 10, -2 },
              { 17892, 10, -4 },
              { 3898, 10, -3 },
              { 4398, 10, -3 },
              { 42023, 10, -4 },
              { 48926, 10, -4 },
              { 45, 10, -1 },
              { 312, 10, -2 },
              { 39646, 10, -4 },
              { 15, 10, -1 },
              { 6, 10, 0 },
              { 762, 10, -2 },
              { 31429, 10, -4 },
              { 762, 10, -2 },
              { 843, 10, -2 },
              { 14771, 10, -4 },
              { 0, 10, 0 },
              { 4208, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                11,
                11,
                12,
                12,
                14,
                14,
                15,
                16,
                16,
                17,
                18,
                19,
                20,
                22,
                23,
                24,
                26
              },
              aid2 {
                15,
                28,
                14,
                17,
                15,
                20,
                19,
                18,
                22,
                21,
                23,
                21,
                24,
                26,
                27,
                28,
                27
              }
            }
          }
        }
      }
    },
    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 { 474, 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 11
      },
      {
        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 3
      },
      {
        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 3
      },
      {
        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 '00000371C07B31C00000000000000000000000000000000000003C60
80000000000000B1F400001F00100800000C0CC19E143CCEF2C81200A80334F74C048280203162
2008D8A03F6C980A26E2D2919384700864D011D8D80790D0B20EA0000140001210004000028000
242000000000000000'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 "2,2,2-trifluoroacetic
 acid;5-[[2-(trifluoromethyl)anilino]methyl]quinolin-8-ol"
      },
      {
        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 "2,2,2-trifluoroacetic
 acid;5-[[2-(trifluoromethyl)anilino]methyl]-8-quinolinol"
      },
      {
        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 "2,2,2-trifluoroacetic
 acid;5-[[2-(trifluoromethyl)anilino]methyl]quinolin-8-ol"
      },
      {
        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 "2,2,2-trifluoroacetic
 acid;5-[[2-(trifluoromethyl)anilino]methyl]quinolin-8-ol"
      },
      {
        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 "5-[[[2-(trifluoromethyl)phenyl]amino]methyl]quinolin-8-ol;
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 "2,2,2-trifluoroacetic
 acid;5-[[2-(trifluoromethyl)anilino]methyl]quinolin-8-ol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C17H13F3N2O.C2HF3O2/c18-17(19,20)13-5-1-2-6-14(13
)22-10-11-7-8-15(23)16-12(11)4-3-9-21-16;3-2(4,5)1(6)7/h1-9,22-23H,10H2;(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 "WDUPNFHHFALQMD-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 "432.09086129"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H14F6N2O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "432.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C(C(=C1)C(F)(F)F)NCC2=C3C=CC=NC3=C(C=C2)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 "C1=CC=C(C(=C1)C(F)(F)F)NCC2=C3C=CC=NC3=C(C=C2)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 { 824, 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 "432.09086129"
      }
    },
    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 2,
      tautomers -1
    }
  }
}