PC-Compounds ::= {
  {
    id {
      id cid 53383536
    },
    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 {
        cl,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        29,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        33
      },
      aid2 {
        28,
        33,
        33,
        33,
        13,
        47,
        34,
        54,
        34,
        10,
        18,
        36,
        14,
        22,
        11,
        12,
        35,
        13,
        15,
        19,
        20,
        14,
        16,
        17,
        37,
        17,
        21,
        38,
        26,
        27,
        23,
        39,
        24,
        40,
        25,
        41,
        25,
        29,
        28,
        42,
        28,
        43,
        44,
        30,
        45,
        31,
        46,
        48,
        49,
        50,
        32,
        51,
        32,
        52,
        53,
        34
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 8,
        top 11,
        bottom 12,
        below 35,
        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
        },
        conformers {
          {
            x {
              { 0, 10, 0 },
              { 30635, 10, -4 },
              { 34295, 10, -4 },
              { 44295, 10, -4 },
              { 51962, 10, -4 },
              { 56616, 10, -4 },
              { 47956, 10, -4 },
              { 34641, 10, -4 },
              { 69561, 10, -4 },
              { 34641, 10, -4 },
              { 43301, 10, -4 },
              { 25981, 10, -4 },
              { 51962, 10, -4 },
              { 60622, 10, -4 },
              { 43301, 10, -4 },
              { 60622, 10, -4 },
              { 51962, 10, -4 },
              { 25981, 10, -4 },
              { 25981, 10, -4 },
              { 1732, 10, -3 },
              { 69561, 10, -4 },
              { 78622, 10, -4 },
              { 1732, 10, -3 },
              { 866, 10, -3 },
              { 78622, 10, -4 },
              { 1732, 10, -3 },
              { 25981, 10, -4 },
              { 866, 10, -3 },
              { 87263, 10, -4 },
              { 866, 10, -3 },
              { 1732, 10, -3 },
              { 866, 10, -3 },
              { 39295, 10, -4 },
              { 47956, 10, -4 },
              { 4001, 10, -3 },
              { 4001, 10, -3 },
              { 37932, 10, -4 },
              { 51962, 10, -4 },
              { 3135, 10, -3 },
              { 1732, 10, -3 },
              { 6949, 10, -3 },
              { 1732, 10, -3 },
              { 3291, 10, -4 },
              { 83979, 10, -4 },
              { 1732, 10, -3 },
              { 3135, 10, -3 },
              { 57331, 10, -4 },
              { 84142, 10, -4 },
              { 9262, 10, -3 },
              { 90384, 10, -4 },
              { 3291, 10, -4 },
              { 1732, 10, -3 },
              { 3291, 10, -4 },
              { 61985, 10, -4 }
            },
            y {
              { 562, 10, -2 },
              { 86522, 10, -4 },
              { 100182, 10, -4 },
              { 82862, 10, -4 },
              { 262, 10, -2 },
              { 91522, 10, -4 },
              { 106522, 10, -4 },
              { 262, 10, -2 },
              { 35853, 10, -4 },
              { 362, 10, -2 },
              { 412, 10, -2 },
              { 412, 10, -2 },
              { 362, 10, -2 },
              { 412, 10, -2 },
              { 512, 10, -2 },
              { 512, 10, -2 },
              { 562, 10, -2 },
              { 212, 10, -2 },
              { 512, 10, -2 },
              { 362, 10, -2 },
              { 56547, 10, -4 },
              { 40992, 10, -4 },
              { 562, 10, -2 },
              { 412, 10, -2 },
              { 51408, 10, -4 },
              { 262, 10, -2 },
              { 112, 10, -2 },
              { 512, 10, -2 },
              { 35958, 10, -4 },
              { 212, 10, -2 },
              { 62, 10, -2 },
              { 112, 10, -2 },
              { 91522, 10, -4 },
              { 96522, 10, -4 },
              { 331, 10, -2 },
              { 231, 10, -2 },
              { 543, 10, -2 },
              { 624, 10, -2 },
              { 543, 10, -2 },
              { 3, 10, 0 },
              { 62746, 10, -4 },
              { 624, 10, -2 },
              { 381, 10, -2 },
              { 54529, 10, -4 },
              { 324, 10, -2 },
              { 81, 10, -2 },
              { 231, 10, -2 },
              { 30601, 10, -4 },
              { 32838, 10, -4 },
              { 41316, 10, -4 },
              { 243, 10, -2 },
              { 0, 10, 0 },
              { 81, 10, -2 },
              { 94622, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                9,
                9,
                10,
                11,
                11,
                12,
                12,
                13,
                14,
                15,
                16,
                16,
                18,
                18,
                19,
                20,
                21,
                22,
                23,
                24,
                26,
                27,
                30,
                31
              },
              aid2 {
                14,
                22,
                8,
                13,
                15,
                19,
                20,
                14,
                16,
                17,
                17,
                21,
                26,
                27,
                23,
                24,
                25,
                25,
                28,
                28,
                30,
                31,
                32,
                32
              }
            }
          }
        }
      }
    },
    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 { 545, 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 8
      },
      {
        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 4
      },
      {
        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 '00000371E07B31800400000000000000000000000000000000003C60
C1000000000000B1F400001F02100800000C2EC19E3432CEF2C81200A80324F24C048280202167
200898A03D6E980A26E2D3939384700866D011D8D80790C0F00E44000140000A10008800028000
142000000000000000'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 "7-[anilino-(4-chlorophenyl)methyl]-2-methyl-quinolin-8-ol;
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 "7-[anilino-(4-chlorophenyl)methyl]-2-methyl-8-quinolinol;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 "7-[anilino-(4-chlorophenyl)methyl]-2-methylquinolin-8-ol;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 "7-[anilino-(4-chlorophenyl)methyl]-2-methylquinolin-8-ol;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 "7-[(4-chlorophenyl)-phenylazanyl-methyl]-2-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 "7-[anilino-(4-chlorophenyl)methyl]-2-methyl-quinolin-8-ol;
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/C23H19ClN2O.C2HF3O2/c1-15-7-8-17-11-14-20(23(27)2
2(17)25-15)21(16-9-12-18(24)13-10-16)26-19-5-3-2-4-6-19;3-2(4,5)1(6)7/h2-14,21
,26-27H,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 "CWJOANYJNPCCEN-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 "488.1114547"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C25H20ClF3N2O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "488.9"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=NC2=C(C=C1)C=CC(=C2O)C(C3=CC=C(C=C3)Cl)NC4=CC=CC=C4.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 "CC1=NC2=C(C=C1)C=CC(=C2O)C(C3=CC=C(C=C3)Cl)NC4=CC=CC=C4.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 "488.1114547"
      }
    },
    count {
      heavy-atom 34,
      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
    }
  }
}