PC-Compounds ::= {
  {
    id {
      id cid 5141861
    },
    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
      },
      element {
        f,
        f,
        f,
        o,
        n,
        n,
        n,
        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
      },
      charge {
        {
          aid 6,
          value 1
        },
        {
          aid 7,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        25,
        25,
        26,
        27,
        27,
        28
      },
      aid2 {
        29,
        29,
        29,
        11,
        44,
        8,
        15,
        31,
        12,
        25,
        36,
        23,
        24,
        45,
        9,
        10,
        30,
        11,
        13,
        17,
        18,
        12,
        14,
        16,
        32,
        16,
        19,
        20,
        21,
        33,
        23,
        34,
        24,
        35,
        26,
        37,
        22,
        38,
        27,
        39,
        28,
        29,
        40,
        41,
        26,
        42,
        43,
        28,
        46,
        47
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 5,
        top 9,
        bottom 10,
        below 30,
        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
        },
        conformers {
          {
            x {
              { 3366, 10, -3 },
              { 2, 10, 0 },
              { 2366, 10, -3 },
              { 80622, 10, -4 },
              { 63301, 10, -4 },
              { 98222, 10, -4 },
              { 3732, 10, -3 },
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 54641, 10, -4 },
              { 80622, 10, -4 },
              { 89282, 10, -4 },
              { 71962, 10, -4 },
              { 89282, 10, -4 },
              { 54641, 10, -4 },
              { 80622, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 98222, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 107282, 10, -4 },
              { 107282, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 68671, 10, -4 },
              { 68671, 10, -4 },
              { 66592, 10, -4 },
              { 80622, 10, -4 },
              { 6001, 10, -3 },
              { 45981, 10, -4 },
              { 9815, 10, -3 },
              { 9815, 10, -3 },
              { 45981, 10, -4 },
              { 6001, 10, -3 },
              { 45981, 10, -4 },
              { 31951, 10, -4 },
              { 112639, 10, -4 },
              { 112639, 10, -4 },
              { 85991, 10, -4 },
              { 31951, 10, -4 },
              { 45981, 10, -4 },
              { 31951, 10, -4 }
            },
            y {
              { 3487, 10, -4 },
              { -173, 10, -4 },
              { -13834, 10, -4 },
              { -5173, 10, -4 },
              { -5173, 10, -4 },
              { 448, 10, -3 },
              { 19827, 10, -4 },
              { 4827, 10, -4 },
              { 9827, 10, -4 },
              { 9827, 10, -4 },
              { 4827, 10, -4 },
              { 9827, 10, -4 },
              { 19827, 10, -4 },
              { 19827, 10, -4 },
              { -10173, 10, -4 },
              { 24827, 10, -4 },
              { 19827, 10, -4 },
              { 4827, 10, -4 },
              { 25173, 10, -4 },
              { -5173, 10, -4 },
              { -20173, 10, -4 },
              { -10173, 10, -4 },
              { 24827, 10, -4 },
              { 9827, 10, -4 },
              { 9619, 10, -4 },
              { 20035, 10, -4 },
              { -25173, 10, -4 },
              { -20173, 10, -4 },
              { -5173, 10, -4 },
              { 1727, 10, -4 },
              { -8273, 10, -4 },
              { 22927, 10, -4 },
              { 31027, 10, -4 },
              { 22927, 10, -4 },
              { -1373, 10, -4 },
              { -172, 10, -3 },
              { 31373, 10, -4 },
              { 1027, 10, -4 },
              { -23273, 10, -4 },
              { 31027, 10, -4 },
              { 6727, 10, -4 },
              { 6498, 10, -4 },
              { 23156, 10, -4 },
              { -8273, 10, -4 },
              { 22927, 10, -4 },
              { -31373, 10, -4 },
              { -23273, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                6,
                7,
                7,
                8,
                9,
                9,
                10,
                10,
                11,
                12,
                13,
                14,
                14,
                15,
                15,
                17,
                18,
                19,
                20,
                21,
                22,
                25,
                27
              },
              aid2 {
                12,
                25,
                23,
                24,
                5,
                11,
                13,
                17,
                18,
                12,
                14,
                16,
                16,
                19,
                20,
                21,
                23,
                24,
                26,
                22,
                27,
                28,
                26,
                28
              }
            }
          }
        }
      }
    },
    charge 2,
    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 { 526, 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 5
      },
      {
        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 4
      },
      {
        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 '00000371E07B21800000000000000000000000000000000000003C78
81000000000000B1FC00001F00100800000C2CC19E143CC6F2C99200A003346744048280203162
2008D9A03D6C980A26E2D2919384700866D011D8D80790C0F00E40000140000A10008000028000
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-[pyridin-1-ium-4-yl-[3-(trifluoromethyl)anilino]methyl]q
uinolin-1-ium-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 "7-[4-pyridin-1-iumyl-[3-(trifluoromethyl)anilino]methyl]-8
-quinolin-1-iumol"
      },
      {
        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-[pyridin-1-ium-4-yl-[3-(trifluoromethyl)anilino]methyl]q
uinolin-1-ium-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 "7-[pyridin-1-ium-4-yl-[3-(trifluoromethyl)anilino]methyl]q
uinolin-1-ium-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 "7-[pyridin-1-ium-4-yl-[[3-(trifluoromethyl)phenyl]amino]me
thyl]quinolin-1-ium-8-ol"
      },
      {
        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-[pyridin-1-ium-4-yl-[3-(trifluoromethyl)anilino]methyl]q
uinolin-1-ium-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/C22H16F3N3O/c23-22(24,25)16-4-1-5-17(13-16)28-19(
15-8-11-26-12-9-15)18-7-6-14-3-2-10-27-20(14)21(18)29/h1-13,19,28-29H/p+2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "UCIDUOPFFXWXFB-UHFFFAOYSA-P"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 52, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "397.14019669"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C22H18F3N3O+2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "397.4"
      },
      {
        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(=CC(=C1)NC(C2=CC=[NH+]C=C2)C3=C(C4=C(C=CC=[NH+]4)C=C
3)O)C(F)(F)F"
      },
      {
        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(=CC(=C1)NC(C2=CC=[NH+]C=C2)C3=C(C4=C(C=CC=[NH+]4)C=C
3)O)C(F)(F)F"
      },
      {
        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 { 605, 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 "397.14019669"
      }
    },
    count {
      heavy-atom 29,
      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 1,
      tautomers -1
    }
  }
}