PC-Compounds ::= {
  {
    id {
      id cid 70774774
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        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,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        10,
        11,
        8,
        40,
        13,
        15,
        7,
        9,
        13,
        12,
        16,
        19,
        8,
        28,
        29,
        10,
        30,
        11,
        31,
        32,
        33,
        34,
        35,
        36,
        14,
        15,
        15,
        17,
        18,
        17,
        20,
        37,
        23,
        24,
        21,
        38,
        22,
        39,
        22,
        41,
        42,
        25,
        43,
        26,
        44,
        27,
        45,
        27,
        46,
        47
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 2,
        top 7,
        bottom 10,
        below 30,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 57876, 10, -4 },
              { 3144, 10, -3 },
              { 33426, 10, -4 },
              { 59674, 10, -4 },
              { 46318, 10, -4 },
              { 3732, 10, -3 },
              { 39102, 10, -4 },
              { 40015, 10, -4 },
              { 56229, 10, -4 },
              { 4837, 10, -3 },
              { 61373, 10, -4 },
              { 46783, 10, -4 },
              { 43211, 10, -4 },
              { 52619, 10, -4 },
              { 49889, 10, -4 },
              { 3732, 10, -3 },
              { 46783, 10, -4 },
              { 62619, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 67619, 10, -4 },
              { 67619, 10, -4 },
              { 77619, 10, -4 },
              { 77619, 10, -4 },
              { 82619, 10, -4 },
              { 35912, 10, -4 },
              { 33208, 10, -4 },
              { 39887, 10, -4 },
              { 62122, 10, -4 },
              { 55663, 10, -4 },
              { 43896, 10, -4 },
              { 5156, 10, -3 },
              { 66553, 10, -4 },
              { 65847, 10, -4 },
              { 48709, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 31543, 10, -4 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 64519, 10, -4 },
              { 64519, 10, -4 },
              { 80719, 10, -4 },
              { 80719, 10, -4 },
              { 88819, 10, -4 }
            },
            y {
              { -27407, 10, -4 },
              { -30163, 10, -4 },
              { 3429, 10, -4 },
              { 6748, 10, -4 },
              { -8138, 10, -4 },
              { 21362, 10, -4 },
              { -15061, 10, -4 },
              { -2502, 10, -3 },
              { -9463, 10, -4 },
              { -30514, 10, -4 },
              { -18039, 10, -4 },
              { 18315, 10, -4 },
              { 1367, 10, -4 },
              { 26362, 10, -4 },
              { 881, 10, -3 },
              { 31362, 10, -4 },
              { 3441, 10, -3 },
              { 26362, 10, -4 },
              { 16362, 10, -4 },
              { 36362, 10, -4 },
              { 21362, 10, -4 },
              { 31362, 10, -4 },
              { 35023, 10, -4 },
              { 17702, 10, -4 },
              { 35023, 10, -4 },
              { 17702, 10, -4 },
              { 26362, 10, -4 },
              { -9744, 10, -4 },
              { -16988, 10, -4 },
              { -31218, 10, -4 },
              { -7537, 10, -4 },
              { -3289, 10, -4 },
              { -34806, 10, -4 },
              { -35831, 10, -4 },
              { -21446, 10, -4 },
              { -13747, 10, -4 },
              { 40303, 10, -4 },
              { 10163, 10, -4 },
              { 42562, 10, -4 },
              { -36362, 10, -4 },
              { 18262, 10, -4 },
              { 34462, 10, -4 },
              { 40392, 10, -4 },
              { 12333, 10, -4 },
              { 40392, 10, -4 },
              { 12333, 10, -4 },
              { 26362, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                6,
                6,
                8,
                12,
                14,
                16,
                16,
                18,
                18,
                19,
                20,
                21,
                23,
                24,
                25,
                26
              },
              aid2 {
                12,
                16,
                19,
                2,
                14,
                17,
                17,
                20,
                23,
                24,
                21,
                22,
                22,
                25,
                26,
                27,
                27
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        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 { 548, 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 4
      },
      {
        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 1
      },
      {
        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 '00000371E07B38000000000000000000000000000001600000003C40
0000058000005801F000001E00000800000C1CE19E063CC0B30C1E00A803B57754008280203702
2008D821B864D80B30FAC0D5B1872108628600DBC9071889C09E80000000000000000000000000
000000000000000000'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 "1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(2-phenylindolizin-3-yl)
ethane-1,2-dione"
      },
      {
        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 "1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(2-phenyl-3-indolizinyl)
ethane-1,2-dione"
      },
      {
        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 "1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(2-phenylindolizin-3-yl)
ethane-1,2-dione"
      },
      {
        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 "1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(2-phenylindolizin-3-yl)
ethane-1,2-dione"
      },
      {
        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 "1-(6-oxidanyl-1,4-oxazepan-4-yl)-2-(2-phenylindolizin-3-yl
)ethane-1,2-dione"
      },
      {
        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 "1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(2-phenylindolizin-3-yl)
ethane-1,2-dione"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C21H20N2O4/c24-17-13-22(10-11-27-14-17)21(26)20(2
5)19-18(15-6-2-1-3-7-15)12-16-8-4-5-9-23(16)19/h1-9,12,17,24H,10-11,13-14H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "HWNVOVZZJCTDTD-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 { 28, 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 "364.14230712"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C21H20N2O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "364.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1COCC(CN1C(=O)C(=O)C2=C(C=C3N2C=CC=C3)C4=CC=CC=C4)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1COCC(CN1C(=O)C(=O)C2=C(C=C3N2C=CC=C3)C4=CC=CC=C4)O"
      },
      {
        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 { 712, 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 "364.14230712"
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}