PC-Compounds ::= {
  {
    id {
      id cid 5311756
    },
    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
      },
      element {
        br,
        br,
        o,
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        16,
        16,
        17,
        18,
        18,
        18,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22
      },
      aid2 {
        13,
        19,
        10,
        11,
        14,
        15,
        17,
        22,
        15,
        12,
        20,
        21,
        9,
        10,
        13,
        11,
        15,
        16,
        18,
        14,
        23,
        24,
        17,
        25,
        26,
        19,
        27,
        19,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 64103, 10, -4 },
              { 76995, 10, -4 },
              { 2866, 10, -3 },
              { 60531, 10, -4 },
              { 92993, 10, -4 },
              { 54641, 10, -4 },
              { 64103, 10, -4 },
              { 54641, 10, -4 },
              { 69939, 10, -4 },
              { 89887, 10, -4 },
              { 45981, 10, -4 },
              { 80102, 10, -4 },
              { 6721, 10, -3 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 79939, 10, -4 },
              { 3732, 10, -3 },
              { 102778, 10, -4 },
              { 86315, 10, -4 },
              { 2, 10, 0 },
              { 90092, 10, -4 },
              { 96025, 10, -4 },
              { 79896, 10, -4 },
              { 73963, 10, -4 },
              { 45981, 10, -4 },
              { 79939, 10, -4 },
              { 86139, 10, -4 },
              { 79939, 10, -4 },
              { 104057, 10, -4 },
              { 108845, 10, -4 },
              { 1015, 10, -2 },
              { 90929, 10, -4 },
              { 82174, 10, -4 },
              { 817, 10, -2 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 }
            },
            y {
              { 935, 10, -4 },
              { -29065, 10, -4 },
              { -27112, 10, -4 },
              { 55, 10, -3 },
              { -9065, 10, -4 },
              { 593, 10, -3 },
              { 21622, 10, -4 },
              { -14065, 10, -4 },
              { -11018, 10, -4 },
              { -24065, 10, -4 },
              { -19065, 10, -4 },
              { 12117, 10, -4 },
              { -9065, 10, -4 },
              { 10055, 10, -4 },
              { -1513, 10, -4 },
              { -29065, 10, -4 },
              { -14065, 10, -4 },
              { -19065, 10, -4 },
              { -24065, 10, -4 },
              { 23684, 10, -4 },
              { 29065, 10, -4 },
              { -14065, 10, -4 },
              { 592, 10, -3 },
              { 11243, 10, -4 },
              { 16251, 10, -4 },
              { 10928, 10, -4 },
              { -35265, 10, -4 },
              { -25265, 10, -4 },
              { -19065, 10, -4 },
              { -12865, 10, -4 },
              { 17618, 10, -4 },
              { 24963, 10, -4 },
              { 29751, 10, -4 },
              { 33206, 10, -4 },
              { 3368, 10, -3 },
              { 24924, 10, -4 },
              { -8696, 10, -4 },
              { -17165, 10, -4 },
              { -19434, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                8,
                8,
                8,
                9,
                10,
                13,
                16,
                17
              },
              aid2 {
                10,
                11,
                9,
                10,
                13,
                11,
                16,
                17,
                19,
                19
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.04.04"
        },
        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 { 396, 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 6
      },
      {
        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 '00000371E07238000018000000000000000000000001200000003000
0000000000004801F000001E0040000001AC04E19806320EC30004408802A0D208000208002420
040088010E08E80E27368C341A833960A5E01118AB17CBECFCCE83000100802884000600020100
510800000000000000'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 "2-(dimethylamino)ethyl
 4,6-dibromo-5-methoxy-2-methyl-benzofuran-3-carboxylate"
      },
      {
        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 "4,6-dibromo-5-methoxy-2-methyl-3-benzofurancarboxylic acid
 2-(dimethylamino)ethyl ester"
      },
      {
        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 "2-(dimethylamino)ethyl
 4,6-dibromo-5-methoxy-2-methyl-1-benzofuran-3-carboxylate"
      },
      {
        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 "2-(dimethylamino)ethyl
 4,6-dibromo-5-methoxy-2-methyl-1-benzofuran-3-carboxylate"
      },
      {
        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 "2-(dimethylamino)ethyl
 4,6-bis(bromanyl)-5-methoxy-2-methyl-1-benzofuran-3-carboxylate"
      },
      {
        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 "4,6-dibromo-5-methoxy-2-methyl-benzofuran-3-carboxylic
 acid 2-(dimethylamino)ethyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C15H17Br2NO4/c1-8-11(15(19)21-6-5-18(2)3)12-10(22
-8)7-9(16)14(20-4)13(12)17/h7H,5-6H2,1-4H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "HSRKBXFZRYZLLG-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 { 4, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "434.95038"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C15H17Br2NO4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "435.11"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C(C2=C(C(=C(C=C2O1)Br)OC)Br)C(=O)OCCN(C)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C(C2=C(C(=C(C=C2O1)Br)OC)Br)C(=O)OCCN(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 "2021.05.07"
        },
        value fval { 519, 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 "432.95243"
      }
    },
    count {
      heavy-atom 22,
      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
    }
  }
}