PC-Compounds ::= {
  {
    id {
      id cid 31157
    },
    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
      },
      element {
        f,
        f,
        f,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        10,
        10,
        12,
        12,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        22,
        22,
        23,
        23,
        24
      },
      aid2 {
        21,
        21,
        21,
        11,
        13,
        8,
        11,
        14,
        9,
        13,
        18,
        9,
        12,
        15,
        11,
        13,
        25,
        26,
        16,
        27,
        19,
        20,
        17,
        28,
        17,
        21,
        29,
        30,
        31,
        32,
        22,
        33,
        23,
        34,
        24,
        35,
        24,
        36,
        37
      },
      order {
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 75477, 10, -4 },
              { 79084, 10, -4 },
              { 6541, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 35984, 10, -4 },
              { 35984, 10, -4 },
              { 43802, 10, -4 },
              { 43802, 10, -4 },
              { 21896, 10, -4 },
              { 26235, 10, -4 },
              { 52742, 10, -4 },
              { 26235, 10, -4 },
              { 38209, 10, -4 },
              { 52742, 10, -4 },
              { 61803, 10, -4 },
              { 61803, 10, -4 },
              { 38209, 10, -4 },
              { 47765, 10, -4 },
              { 30879, 10, -4 },
              { 70444, 10, -4 },
              { 4999, 10, -3 },
              { 33104, 10, -4 },
              { 4266, 10, -3 },
              { 17049, 10, -4 },
              { 17049, 10, -4 },
              { 5267, 10, -3 },
              { 5267, 10, -3 },
              { 6716, 10, -3 },
              { 32165, 10, -4 },
              { 39589, 10, -4 },
              { 44254, 10, -4 },
              { 5231, 10, -3 },
              { 24954, 10, -4 },
              { 55915, 10, -4 },
              { 28559, 10, -4 },
              { 44039, 10, -4 }
            },
            y {
              { -8149, 10, -4 },
              { 5526, 10, -4 },
              { 9133, 10, -4 },
              { 7079, 10, -4 },
              { -26577, 10, -4 },
              { 1486, 10, -4 },
              { -20984, 10, -4 },
              { -4749, 10, -4 },
              { -14749, 10, -4 },
              { -9749, 10, -4 },
              { -74, 10, -3 },
              { 597, 10, -4 },
              { -18759, 10, -4 },
              { 11235, 10, -4 },
              { -20096, 10, -4 },
              { -4541, 10, -4 },
              { -14957, 10, -4 },
              { -30734, 10, -4 },
              { 14182, 10, -4 },
              { 18037, 10, -4 },
              { 492, 10, -4 },
              { 23932, 10, -4 },
              { 27786, 10, -4 },
              { 30734, 10, -4 },
              { -5884, 10, -4 },
              { -13615, 10, -4 },
              { 6797, 10, -4 },
              { -26296, 10, -4 },
              { -18078, 10, -4 },
              { -32113, 10, -4 },
              { -36778, 10, -4 },
              { -29354, 10, -4 },
              { 9965, 10, -4 },
              { 16209, 10, -4 },
              { 25759, 10, -4 },
              { 32003, 10, -4 },
              { 36778, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                8,
                8,
                9,
                12,
                14,
                14,
                15,
                16,
                19,
                20,
                22,
                23
              },
              aid2 {
                9,
                12,
                15,
                16,
                19,
                20,
                17,
                17,
                22,
                23,
                24,
                24
              }
            }
          }
        }
      }
    },
    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 { 503, 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 5
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 "2021.10.14"
        },
        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 '00000371C07B31800000000000000000000000000000000000003060
00000580000000014000001F00000000000C0881981432C0830000008802255250008200002102
0008880108748808606AC8D191942008608600C8C8071080000E08000040000000201000008000
000040000000000000'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 "1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2
,4-dione"
      },
      {
        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 "1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2
,4-dione"
      },
      {
        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 "1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2
,4-dione"
      },
      {
        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 "1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2
,4-dione"
      },
      {
        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 "1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2
,4-dione"
      },
      {
        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 "1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2
,4-quinone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C17H13F3N2O2/c1-21-13-8-7-11(17(18,19)20)9-14(13)
22(16(24)10-15(21)23)12-5-3-2-4-6-12/h2-9H,10H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "DMNPCIKBNDKNTO-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 24, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "334.09291215"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C17H13F3N2O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "334.29"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CN1C(=O)CC(=O)N(C2=C1C=CC(=C2)C(F)(F)F)C3=CC=CC=C3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CN1C(=O)CC(=O)N(C2=C1C=CC(=C2)C(F)(F)F)C3=CC=CC=C3"
      },
      {
        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 { 406, 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 "334.09291215"
      }
    },
    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 1,
      tautomers -1
    }
  }
}