PC-Compounds ::= {
  {
    id {
      id cid 70698654
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
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        50,
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      },
      element {
        br,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
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        c,
        c,
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        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,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        23,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        30,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        32
      },
      aid2 {
        22,
        20,
        30,
        21,
        31,
        24,
        32,
        8,
        10,
        14,
        9,
        12,
        11,
        14,
        9,
        11,
        13,
        12,
        16,
        15,
        19,
        17,
        18,
        33,
        25,
        26,
        22,
        34,
        21,
        35,
        20,
        36,
        23,
        37,
        24,
        24,
        23,
        38,
        27,
        39,
        28,
        40,
        29,
        41,
        29,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        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,
          52
        },
        conformers {
          {
            x {
              { 71295, 10, -4 },
              { 92514, 10, -4 },
              { 62514, 10, -4 },
              { 82514, 10, -4 },
              { 53853, 10, -4 },
              { 71174, 10, -4 },
              { 38555, 10, -4 },
              { 53853, 10, -4 },
              { 62514, 10, -4 },
              { 62514, 10, -4 },
              { 44391, 10, -4 },
              { 71174, 10, -4 },
              { 67514, 10, -4 },
              { 44391, 10, -4 },
              { 36949, 10, -4 },
              { 62353, 10, -4 },
              { 62514, 10, -4 },
              { 77514, 10, -4 },
              { 80274, 10, -4 },
              { 82514, 10, -4 },
              { 67514, 10, -4 },
              { 71333, 10, -4 },
              { 80354, 10, -4 },
              { 77514, 10, -4 },
              { 27443, 10, -4 },
              { 3901, 10, -3 },
              { 2, 10, 0 },
              { 31567, 10, -4 },
              { 22062, 10, -4 },
              { 97514, 10, -4 },
              { 67514, 10, -4 },
              { 92514, 10, -4 },
              { 42465, 10, -4 },
              { 56948, 10, -4 },
              { 56314, 10, -4 },
              { 80614, 10, -4 },
              { 85607, 10, -4 },
              { 85735, 10, -4 },
              { 26164, 10, -4 },
              { 44904, 10, -4 },
              { 14107, 10, -4 },
              { 32846, 10, -4 },
              { 17448, 10, -4 },
              { 102883, 10, -4 },
              { 100614, 10, -4 },
              { 92144, 10, -4 },
              { 62145, 10, -4 },
              { 70614, 10, -4 },
              { 72883, 10, -4 },
              { 92513, 10, -4 },
              { 98714, 10, -4 },
              { 92514, 10, -4 }
            },
            y {
              { 44497, 10, -4 },
              { -18516, 10, -4 },
              { -35837, 10, -4 },
              { -35836, 10, -4 },
              { 13804, 10, -4 },
              { 3804, 10, -4 },
              { 8804, 10, -4 },
              { 3804, 10, -4 },
              { -1196, 10, -4 },
              { 18804, 10, -4 },
              { 757, 10, -4 },
              { 13804, 10, -4 },
              { -9855, 10, -4 },
              { 16852, 10, -4 },
              { -5922, 10, -4 },
              { 29219, 10, -4 },
              { -18516, 10, -4 },
              { -9856, 10, -4 },
              { 18873, 10, -4 },
              { -18516, 10, -4 },
              { -27176, 10, -4 },
              { 34497, 10, -4 },
              { 29289, 10, -4 },
              { -27176, 10, -4 },
              { -2815, 10, -4 },
              { -15707, 10, -4 },
              { -9493, 10, -4 },
              { -22385, 10, -4 },
              { -19279, 10, -4 },
              { -9856, 10, -4 },
              { -44497, 10, -4 },
              { -35837, 10, -4 },
              { 22745, 10, -4 },
              { 32257, 10, -4 },
              { -18516, 10, -4 },
              { -4487, 10, -4 },
              { 15711, 10, -4 },
              { 32368, 10, -4 },
              { 3252, 10, -4 },
              { -17633, 10, -4 },
              { -7567, 10, -4 },
              { -28452, 10, -4 },
              { -2342, 10, -3 },
              { -12956, 10, -4 },
              { -4487, 10, -4 },
              { -6756, 10, -4 },
              { -47597, 10, -4 },
              { -49866, 10, -4 },
              { -41397, 10, -4 },
              { -42037, 10, -4 },
              { -35837, 10, -4 },
              { -29637, 10, -4 }
            },
            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 {
                5,
                5,
                5,
                6,
                6,
                7,
                7,
                8,
                8,
                10,
                10,
                12,
                13,
                13,
                15,
                15,
                16,
                17,
                18,
                19,
                20,
                21,
                22,
                25,
                26,
                27,
                28
              },
              aid2 {
                8,
                10,
                14,
                9,
                12,
                11,
                14,
                9,
                11,
                12,
                16,
                19,
                17,
                18,
                25,
                26,
                22,
                21,
                20,
                23,
                24,
                24,
                23,
                27,
                28,
                29,
                29
              }
            }
          }
        }
      }
    },
    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 { 607, 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 5
      },
      {
        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 '00000371E07B30000010000000000000000000000001600000003C60
C1000000000058B1F400001E0040000001AC0C819E0637D6B70C1C00A0032463640082882D3132
A409D8203EFCB88D6FE2C4F9DB94342A6DC017CAEA37B0F0FF0E20002108010040204000421002
008040000000000000'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 "8-bromo-3-phenyl-4-(3,4,5-trimethoxyphenyl)imidazo[1,5-a]q
uinoxaline"
      },
      {
        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 "8-bromo-3-phenyl-4-(3,4,5-trimethoxyphenyl)imidazo[1,5-a]q
uinoxaline"
      },
      {
        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 "8-bromo-3-phenyl-4-(3,4,5-trimethoxyphenyl)imidazo[1,5-a]q
uinoxaline"
      },
      {
        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 "8-bromo-3-phenyl-4-(3,4,5-trimethoxyphenyl)imidazo[1,5-a]q
uinoxaline"
      },
      {
        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 "8-bromanyl-3-phenyl-4-(3,4,5-trimethoxyphenyl)imidazo[1,5-
a]quinoxaline"
      },
      {
        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 "8-bromo-3-phenyl-4-(3,4,5-trimethoxyphenyl)imidazo[1,5-a]q
uinoxaline"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C25H20BrN3O3/c1-30-20-11-16(12-21(31-2)25(20)32-3
)23-24-22(15-7-5-4-6-8-15)27-14-29(24)19-13-17(26)9-10-18(19)28-23/h4-14H,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "HBTRQAHYISIPDW-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 { 61, 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 "489.06880"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C25H20BrN3O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "490.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=CC(=CC(=C1OC)OC)C2=NC3=C(C=C(C=C3)Br)N4C2=C(N=C4)C5=C
C=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 "COC1=CC(=CC(=C1OC)OC)C2=NC3=C(C=C(C=C3)Br)N4C2=C(N=C4)C5=C
C=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 { 579, 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 "489.06880"
      }
    },
    count {
      heavy-atom 32,
      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
    }
  }
}