PC-Compounds ::= {
  {
    id {
      id cid 69159905
    },
    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 {
        br,
        o,
        o,
        n,
        n,
        n,
        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,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        24,
        25,
        25,
        25,
        26,
        26,
        26
      },
      aid2 {
        15,
        22,
        25,
        23,
        26,
        9,
        12,
        13,
        13,
        24,
        19,
        24,
        8,
        9,
        27,
        28,
        10,
        29,
        30,
        31,
        32,
        11,
        33,
        34,
        12,
        14,
        15,
        16,
        17,
        35,
        18,
        19,
        20,
        18,
        37,
        36,
        21,
        22,
        38,
        23,
        39,
        23,
        40,
        41,
        42,
        43,
        44,
        45,
        46
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        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,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46
        },
        conformers {
          {
            x {
              { 85216, 10, -4 },
              { 29259, 10, -4 },
              { 26543, 10, -4 },
              { 65146, 10, -4 },
              { 72182, 10, -4 },
              { 61092, 10, -4 },
              { 51058, 10, -4 },
              { 55397, 10, -4 },
              { 55397, 10, -4 },
              { 65146, 10, -4 },
              { 72965, 10, -4 },
              { 72965, 10, -4 },
              { 63903, 10, -4 },
              { 81904, 10, -4 },
              { 81904, 10, -4 },
              { 54321, 10, -4 },
              { 90965, 10, -4 },
              { 90965, 10, -4 },
              { 52963, 10, -4 },
              { 46419, 10, -4 },
              { 43704, 10, -4 },
              { 3716, 10, -3 },
              { 35802, 10, -4 },
              { 70767, 10, -4 },
              { 2, 10, 0 },
              { 25185, 10, -4 },
              { 46211, 10, -4 },
              { 46211, 10, -4 },
              { 55397, 10, -4 },
              { 49352, 10, -4 },
              { 49352, 10, -4 },
              { 55397, 10, -4 },
              { 69994, 10, -4 },
              { 62456, 10, -4 },
              { 81832, 10, -4 },
              { 96322, 10, -4 },
              { 96322, 10, -4 },
              { 47261, 10, -4 },
              { 42862, 10, -4 },
              { 75651, 10, -4 },
              { 17658, 10, -4 },
              { 14259, 10, -4 },
              { 22342, 10, -4 },
              { 19043, 10, -4 },
              { 24343, 10, -4 },
              { 31328, 10, -4 }
            },
            y {
              { -2159, 10, -4 },
              { 865, 10, -4 },
              { -1895, 10, -3 },
              { 6388, 10, -4 },
              { -9856, 10, -4 },
              { -24036, 10, -4 },
              { 17623, 10, -4 },
              { 26632, 10, -4 },
              { 8613, 10, -4 },
              { 28858, 10, -4 },
              { 22623, 10, -4 },
              { 12623, 10, -4 },
              { -3534, 10, -4 },
              { 27969, 10, -4 },
              { 7276, 10, -4 },
              { -7618, 10, -4 },
              { 22831, 10, -4 },
              { 12415, 10, -4 },
              { -17525, 10, -4 },
              { -1488, 10, -4 },
              { -21303, 10, -4 },
              { -5265, 10, -4 },
              { -15173, 10, -4 },
              { -20176, 10, -4 },
              { -2913, 10, -4 },
              { -28858, 10, -4 },
              { 21488, 10, -4 },
              { 13757, 10, -4 },
              { 32832, 10, -4 },
              { 28012, 10, -4 },
              { 7234, 10, -4 },
              { 2413, 10, -4 },
              { 32723, 10, -4 },
              { 34444, 10, -4 },
              { 34169, 10, -4 },
              { 9294, 10, -4 },
              { 25952, 10, -4 },
              { 4655, 10, -4 },
              { -27445, 10, -4 },
              { -23995, 10, -4 },
              { 2828, 10, -4 },
              { -5255, 10, -4 },
              { -8653, 10, -4 },
              { -28016, 10, -4 },
              { -35, 10, -1 },
              { -297, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                6,
                11,
                11,
                12,
                13,
                14,
                15,
                16,
                16,
                17,
                19,
                20,
                21,
                22
              },
              aid2 {
                13,
                24,
                19,
                24,
                12,
                14,
                15,
                16,
                17,
                18,
                19,
                20,
                18,
                21,
                22,
                23,
                23
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        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 { 468, 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 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 3
      },
      {
        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 '00000371E07B30000010000000000000000000000000000000003C60
80000580000000B1F400001E0040000001AC0CC19E0637F6F7081400A003266364008288293122
A409D8203EECB88D2EE2C4F9DB84342A6EC01BCAEA37B0D0930E20400112000240084080022400
048010000000000000'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 "9-bromo-1-(6,7-dimethoxyquinazolin-4-yl)-2,3,4,5-tetrahydr
o-1-benzazepine"
      },
      {
        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 "9-bromo-1-(6,7-dimethoxy-4-quinazolinyl)-2,3,4,5-tetrahydr
o-1-benzazepine"
      },
      {
        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 "9-bromo-1-(6,7-dimethoxyquinazolin-4-yl)-2,3,4,5-tetrahydr
o-1-benzazepine"
      },
      {
        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 "9-bromo-1-(6,7-dimethoxyquinazolin-4-yl)-2,3,4,5-tetrahydr
o-1-benzazepine"
      },
      {
        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 "9-bromanyl-1-(6,7-dimethoxyquinazolin-4-yl)-2,3,4,5-tetrah
ydro-1-benzazepine"
      },
      {
        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 "9-bromo-1-(6,7-dimethoxyquinazolin-4-yl)-2,3,4,5-tetrahydr
o-1-benzazepine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C20H20BrN3O2/c1-25-17-10-14-16(11-18(17)26-2)22-1
2-23-20(14)24-9-4-3-6-13-7-5-8-15(21)19(13)24/h5,7-8,10-12H,3-4,6,9H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "FFAKYICIJZYWBW-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 { 49, 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 "413.07389"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C20H20BrN3O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "414.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=C(C=C2C(=C1)C(=NC=N2)N3CCCCC4=C3C(=CC=C4)Br)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=C(C=C2C(=C1)C(=NC=N2)N3CCCCC4=C3C(=CC=C4)Br)OC"
      },
      {
        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 { 475, 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 "413.07389"
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}