PC-Compounds ::= {
  {
    id {
      id cid 11158623
    },
    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
      },
      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,
        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,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        17,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        24,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        30,
        30,
        30,
        31,
        31,
        31
      },
      aid2 {
        23,
        23,
        23,
        18,
        9,
        18,
        36,
        8,
        10,
        28,
        29,
        11,
        12,
        10,
        15,
        16,
        18,
        32,
        33,
        19,
        21,
        14,
        15,
        23,
        16,
        24,
        34,
        35,
        19,
        20,
        22,
        37,
        26,
        27,
        25,
        38,
        25,
        39,
        40,
        41,
        42,
        43,
        28,
        44,
        29,
        45,
        30,
        31,
        46,
        47,
        48,
        49,
        50,
        51
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        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,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51
        },
        conformers {
          {
            x {
              { 127454, 10, -4 },
              { 11378, 10, -3 },
              { 123846, 10, -4 },
              { 6837, 10, -3 },
              { 84354, 10, -4 },
              { 84354, 10, -4 },
              { 22582, 10, -4 },
              { 74604, 10, -4 },
              { 92172, 10, -4 },
              { 92172, 10, -4 },
              { 70266, 10, -4 },
              { 6837, 10, -3 },
              { 110172, 10, -4 },
              { 110172, 10, -4 },
              { 101112, 10, -4 },
              { 101112, 10, -4 },
              { 52246, 10, -4 },
              { 74604, 10, -4 },
              { 58481, 10, -4 },
              { 42358, 10, -4 },
              { 72023, 10, -4 },
              { 559, 10, -2 },
              { 118813, 10, -4 },
              { 118813, 10, -4 },
              { 65788, 10, -4 },
              { 38705, 10, -4 },
              { 36123, 10, -4 },
              { 28816, 10, -4 },
              { 26235, 10, -4 },
              { 25163, 10, -4 },
              { 2, 10, 0 },
              { 65418, 10, -4 },
              { 65418, 10, -4 },
              { 10104, 10, -3 },
              { 10104, 10, -3 },
              { 85733, 10, -4 },
              { 56216, 10, -4 },
              { 78154, 10, -4 },
              { 52034, 10, -4 },
              { 115692, 10, -4 },
              { 12417, 10, -3 },
              { 121934, 10, -4 },
              { 68053, 10, -4 },
              { 4257, 10, -3 },
              { 38388, 10, -4 },
              { 30934, 10, -4 },
              { 22898, 10, -4 },
              { 19392, 10, -4 },
              { 15153, 10, -4 },
              { 16134, 10, -4 },
              { 24847, 10, -4 }
            },
            y {
              { 23739, 10, -4 },
              { 27347, 10, -4 },
              { 10065, 10, -4 },
              { 25293, 10, -4 },
              { 197, 10, -2 },
              { -277, 10, -3 },
              { -1022, 10, -3 },
              { -545, 10, -4 },
              { 13465, 10, -4 },
              { 3465, 10, -4 },
              { 8465, 10, -4 },
              { -8363, 10, -4 },
              { 13673, 10, -4 },
              { 3256, 10, -4 },
              { 18811, 10, -4 },
              { -1882, 10, -4 },
              { -14691, 10, -4 },
              { 17474, 10, -4 },
              { -6873, 10, -4 },
              { -13201, 10, -4 },
              { -17672, 10, -4 },
              { -24, 10, -1 },
              { 18706, 10, -4 },
              { -1777, 10, -4 },
              { -2549, 10, -3 },
              { -3892, 10, -4 },
              { -21019, 10, -4 },
              { -2402, 10, -4 },
              { -19529, 10, -4 },
              { 6907, 10, -4 },
              { -27347, 10, -4 },
              { 1233, 10, -3 },
              { 4599, 10, -4 },
              { 25011, 10, -4 },
              { -8082, 10, -4 },
              { 25744, 10, -4 },
              { -1102, 10, -4 },
              { -18596, 10, -4 },
              { -28847, 10, -4 },
              { -7134, 10, -4 },
              { -4898, 10, -4 },
              { 358, 10, -3 },
              { -31262, 10, -4 },
              { 955, 10, -4 },
              { -26791, 10, -4 },
              { 9172, 10, -4 },
              { 12678, 10, -4 },
              { 4642, 10, -4 },
              { -23481, 10, -4 },
              { -32194, 10, -4 },
              { -31213, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                7,
                9,
                9,
                10,
                12,
                12,
                13,
                13,
                14,
                17,
                17,
                20,
                20,
                21,
                22,
                26,
                27
              },
              aid2 {
                28,
                29,
                10,
                15,
                16,
                19,
                21,
                14,
                15,
                16,
                19,
                22,
                26,
                27,
                25,
                25,
                28,
                29
              }
            }
          }
        }
      }
    },
    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 { 684, 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 6
      },
      {
        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 1
      },
      {
        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 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 "2021.10.14"
        },
        value binary '00000371E07B21800000000000000000000000000000000000003C60
8000040000000001D000001F00100000000C08819E1032C092C81000A803257254008280202102
200898213074980860F2C09191942008609400C8C8071888C08E88000240001000201000048000
200040000000000000'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 "4-[3-(2,6-dimethyl-4-pyridyl)phenyl]-7-methyl-8-(trifluoro
methyl)-1,3-dihydro-1,5-benzodiazepin-2-one"
      },
      {
        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 "4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-methyl-8-(trifluo
romethyl)-1,3-dihydro-1,5-benzodiazepin-2-one"
      },
      {
        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 "4-[3-(2,6-dimethylpyridin-4-yl)phenyl]-7-methyl-8-(trifluo
romethyl)-1,3-dihydro-1,5-benzodiazepin-2-one"
      },
      {
        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 "4-[3-(2,6-dimethylpyridin-4-yl)phenyl]-7-methyl-8-(trifluo
romethyl)-1,3-dihydro-1,5-benzodiazepin-2-one"
      },
      {
        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 "4-[3-(2,6-dimethylpyridin-4-yl)phenyl]-7-methyl-8-(trifluo
romethyl)-1,3-dihydro-1,5-benzodiazepin-2-one"
      },
      {
        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 "4-[3-(2,6-dimethyl-4-pyridyl)phenyl]-7-methyl-8-(trifluoro
methyl)-1,3-dihydro-1,5-benzodiazepin-2-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C24H20F3N3O/c1-13-7-21-22(11-19(13)24(25,26)27)30
-23(31)12-20(29-21)17-6-4-5-16(10-17)18-8-14(2)28-15(3)9-18/h4-11H,12H2,1-3H3,
(H,30,31)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "LYTVXCQQTLUEQR-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 5, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "423.15584676"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C24H20F3N3O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "423.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC2=C(C=C1C(F)(F)F)NC(=O)CC(=N2)C3=CC=CC(=C3)C4=CC(=NC
(=C4)C)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC2=C(C=C1C(F)(F)F)NC(=O)CC(=N2)C3=CC=CC(=C3)C4=CC(=NC
(=C4)C)C"
      },
      {
        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 { 544, 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 "423.15584676"
      }
    },
    count {
      heavy-atom 31,
      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
    }
  }
}