PC-Compounds ::= {
  {
    id {
      id cid 70698657
    },
    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
      },
      element {
        f,
        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,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        28
      },
      aid2 {
        27,
        5,
        6,
        13,
        7,
        8,
        9,
        13,
        8,
        9,
        7,
        10,
        14,
        15,
        16,
        11,
        29,
        12,
        17,
        14,
        18,
        30,
        31,
        19,
        20,
        21,
        22,
        32,
        33,
        34,
        35,
        36,
        37,
        23,
        38,
        24,
        39,
        25,
        40,
        26,
        41,
        27,
        42,
        27,
        43,
        28,
        44,
        28,
        45,
        46
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          45,
          46
        },
        conformers {
          {
            x {
              { 82514, 10, -4 },
              { 53853, 10, -4 },
              { 71174, 10, -4 },
              { 38555, 10, -4 },
              { 53853, 10, -4 },
              { 62514, 10, -4 },
              { 71174, 10, -4 },
              { 62514, 10, -4 },
              { 44391, 10, -4 },
              { 62353, 10, -4 },
              { 71333, 10, -4 },
              { 80354, 10, -4 },
              { 44391, 10, -4 },
              { 80274, 10, -4 },
              { 67514, 10, -4 },
              { 36949, 10, -4 },
              { 71295, 10, -4 },
              { 89034, 10, -4 },
              { 62514, 10, -4 },
              { 77514, 10, -4 },
              { 27443, 10, -4 },
              { 3901, 10, -3 },
              { 67514, 10, -4 },
              { 82514, 10, -4 },
              { 2, 10, 0 },
              { 31567, 10, -4 },
              { 77514, 10, -4 },
              { 22062, 10, -4 },
              { 56948, 10, -4 },
              { 42465, 10, -4 },
              { 85607, 10, -4 },
              { 77495, 10, -4 },
              { 71271, 10, -4 },
              { 65095, 10, -4 },
              { 92113, 10, -4 },
              { 94415, 10, -4 },
              { 85954, 10, -4 },
              { 56314, 10, -4 },
              { 80614, 10, -4 },
              { 26164, 10, -4 },
              { 44904, 10, -4 },
              { 64414, 10, -4 },
              { 88714, 10, -4 },
              { 14107, 10, -4 },
              { 32846, 10, -4 },
              { 17448, 10, -4 }
            },
            y {
              { -40166, 10, -4 },
              { 9474, 10, -4 },
              { -526, 10, -4 },
              { 4474, 10, -4 },
              { -526, 10, -4 },
              { 14474, 10, -4 },
              { 9474, 10, -4 },
              { -5526, 10, -4 },
              { -3573, 10, -4 },
              { 24889, 10, -4 },
              { 30167, 10, -4 },
              { 24958, 10, -4 },
              { 12521, 10, -4 },
              { 14542, 10, -4 },
              { -14186, 10, -4 },
              { -10252, 10, -4 },
              { 40166, 10, -4 },
              { 29925, 10, -4 },
              { -22846, 10, -4 },
              { -14186, 10, -4 },
              { -7145, 10, -4 },
              { -20037, 10, -4 },
              { -31507, 10, -4 },
              { -22846, 10, -4 },
              { -13824, 10, -4 },
              { -26715, 10, -4 },
              { -31506, 10, -4 },
              { -23609, 10, -4 },
              { 27927, 10, -4 },
              { 18414, 10, -4 },
              { 11381, 10, -4 },
              { 4019, 10, -3 },
              { 46367, 10, -4 },
              { 40143, 10, -4 },
              { 24544, 10, -4 },
              { 33004, 10, -4 },
              { 35306, 10, -4 },
              { -22846, 10, -4 },
              { -8817, 10, -4 },
              { -1078, 10, -4 },
              { -21963, 10, -4 },
              { -36876, 10, -4 },
              { -22846, 10, -4 },
              { -11898, 10, -4 },
              { -32782, 10, -4 },
              { -2775, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                2,
                3,
                3,
                4,
                4,
                5,
                5,
                6,
                6,
                7,
                10,
                11,
                12,
                15,
                15,
                16,
                16,
                19,
                20,
                21,
                22,
                23,
                24,
                25,
                26
              },
              aid2 {
                5,
                6,
                13,
                7,
                8,
                9,
                13,
                8,
                9,
                7,
                10,
                14,
                11,
                12,
                14,
                19,
                20,
                21,
                22,
                23,
                24,
                25,
                26,
                27,
                27,
                28,
                28
              }
            }
          }
        }
      }
    },
    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 { 528, 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 3
      },
      {
        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 0
      },
      {
        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 2
      },
      {
        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 '00000371E07B01000000000000000000000000000001600000003C60
C1000000000058B1F400001D00000000000C08811E0C37D0B70C1800A0032463640082802D3112
A009D8203874988868E2C0D9D1942408688002C8C8271080C00E88000040001000201000008000
200040000000000000'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 "4-(4-fluorophenyl)-7,8-dimethyl-3-phenyl-imidazo[1,5-a]qui
noxaline"
      },
      {
        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 "4-(4-fluorophenyl)-7,8-dimethyl-3-phenylimidazo[1,5-a]quin
oxaline"
      },
      {
        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 "4-(4-fluorophenyl)-7,8-dimethyl-3-phenylimidazo[1,5-a]quin
oxaline"
      },
      {
        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 "4-(4-fluorophenyl)-7,8-dimethyl-3-phenylimidazo[1,5-a]quin
oxaline"
      },
      {
        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 "4-(4-fluorophenyl)-7,8-dimethyl-3-phenyl-imidazo[1,5-a]qui
noxaline"
      },
      {
        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 "4-(4-fluorophenyl)-7,8-dimethyl-3-phenyl-imidazo[1,5-a]qui
noxaline"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C24H18FN3/c1-15-12-20-21(13-16(15)2)28-14-26-22(1
7-6-4-3-5-7-17)24(28)23(27-20)18-8-10-19(25)11-9-18/h3-14H,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "YTPVABRRUGXMNN-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 64, 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 "367.14847575"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C24H18FN3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "367.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC2=C(C=C1C)N3C=NC(=C3C(=N2)C4=CC=C(C=C4)F)C5=CC=CC=C5"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC2=C(C=C1C)N3C=NC(=C3C(=N2)C4=CC=C(C=C4)F)C5=CC=CC=C5"
      },
      {
        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 { 302, 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 "367.14847575"
      }
    },
    count {
      heavy-atom 28,
      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 1,
      tautomers -1
    }
  }
}