PC-Compounds ::= {
  {
    id {
      id cid 44143216
    },
    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
      },
      element {
        f,
        f,
        f,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        13,
        13,
        14,
        14,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        23
      },
      aid2 {
        23,
        23,
        23,
        15,
        34,
        24,
        35,
        24,
        11,
        20,
        21,
        22,
        12,
        13,
        14,
        11,
        12,
        16,
        15,
        25,
        15,
        26,
        17,
        18,
        19,
        27,
        21,
        28,
        22,
        29,
        20,
        30,
        31,
        32,
        33,
        24
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 33999, 10, -4 },
              { 20339, 10, -4 },
              { 23999, 10, -4 },
              { 4001, 10, -3 },
              { 4632, 10, -3 },
              { 3766, 10, -3 },
              { 5761, 10, -3 },
              { 5369, 10, -4 },
              { 3135, 10, -3 },
              { 48671, 10, -4 },
              { 48671, 10, -4 },
              { 4001, 10, -3 },
              { 3135, 10, -3 },
              { 2269, 10, -3 },
              { 4001, 10, -3 },
              { 5761, 10, -3 },
              { 2269, 10, -3 },
              { 1403, 10, -3 },
              { 66671, 10, -4 },
              { 66671, 10, -4 },
              { 1403, 10, -3 },
              { 5369, 10, -4 },
              { 28999, 10, -4 },
              { 3766, 10, -3 },
              { 4001, 10, -3 },
              { 25981, 10, -4 },
              { 57538, 10, -4 },
              { 28059, 10, -4 },
              { 1403, 10, -3 },
              { 72028, 10, -4 },
              { 72028, 10, -4 },
              { 1403, 10, -3 },
              { 0, 10, 0 },
              { 34641, 10, -4 },
              { 51689, 10, -4 }
            },
            y {
              { 0, 10, 0 },
              { 366, 10, -3 },
              { 1732, 10, -3 },
              { 46927, 10, -4 },
              { 866, 10, -3 },
              { 2366, 10, -3 },
              { 5658, 10, -3 },
              { 86927, 10, -4 },
              { 71927, 10, -4 },
              { 71927, 10, -4 },
              { 61927, 10, -4 },
              { 76927, 10, -4 },
              { 61927, 10, -4 },
              { 76927, 10, -4 },
              { 56927, 10, -4 },
              { 77273, 10, -4 },
              { 86927, 10, -4 },
              { 71927, 10, -4 },
              { 72135, 10, -4 },
              { 61719, 10, -4 },
              { 91927, 10, -4 },
              { 76927, 10, -4 },
              { 866, 10, -3 },
              { 1366, 10, -3 },
              { 83127, 10, -4 },
              { 58827, 10, -4 },
              { 83473, 10, -4 },
              { 90027, 10, -4 },
              { 65727, 10, -4 },
              { 75256, 10, -4 },
              { 58598, 10, -4 },
              { 98127, 10, -4 },
              { 73827, 10, -4 },
              { 43827, 10, -4 },
              { 1176, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                7,
                8,
                8,
                9,
                9,
                10,
                10,
                10,
                11,
                13,
                14,
                14,
                16,
                17,
                18,
                19
              },
              aid2 {
                11,
                20,
                21,
                22,
                12,
                13,
                11,
                12,
                16,
                15,
                15,
                17,
                18,
                19,
                21,
                22,
                20
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 336, 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 "2021.10.14"
        },
        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 "2021.10.14"
        },
        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 "2021.10.14"
        },
        value ival 1
      },
      {
        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 "2021.10.14"
        },
        value binary '00000371C07B31800000000000000000000000000000000000003C58
80000000000000B1FC00001F00000800000C0CC19E143CCEF2081200A80334F74C048280203162
2008D8203F6C980A26E2D2919384700864C011D8D80790C0F00E88000300000210001000060000
042000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "6-(4-pyridyl)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 "2021.10.14"
        },
        value sval "6-pyridin-4-yl-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 "2021.10.14"
        },
        value sval "6-pyridin-4-ylquinolin-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 "2021.10.14"
        },
        value sval "6-pyridin-4-ylquinolin-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 "2021.10.14"
        },
        value sval "6-pyridin-4-ylquinolin-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 "2021.10.14"
        },
        value sval "6-(4-pyridyl)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 "2021.10.14"
        },
        value sval "InChI=1S/C14H10N2O.C2HF3O2/c17-13-9-12(10-3-6-15-7-4-10)8-
11-2-1-5-16-14(11)13;3-2(4,5)1(6)7/h1-9,17H;(H,6,7)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "SMTFQWHNCJYJQH-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "336.07217670"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C16H11F3N2O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "336.26"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC2=CC(=CC(=C2N=C1)O)C3=CC=NC=C3.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 "2021.10.14"
        },
        value sval "C1=CC2=CC(=CC(=C2N=C1)O)C3=CC=NC=C3.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 "2021.10.14"
        },
        value fval { 833, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "336.07217670"
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}