PC-Compounds ::= {
  {
    id {
      id cid 1241
    },
    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
      },
      element {
        o,
        o,
        n,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22
      },
      aid2 {
        14,
        40,
        17,
        41,
        5,
        7,
        11,
        5,
        6,
        10,
        23,
        24,
        25,
        9,
        12,
        8,
        26,
        27,
        9,
        28,
        29,
        13,
        15,
        16,
        18,
        30,
        31,
        14,
        32,
        17,
        33,
        17,
        19,
        34,
        20,
        35,
        22,
        36,
        21,
        37,
        21,
        38,
        39,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 5,
        top 6,
        bottom 10,
        below 23,
        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
        },
        conformers {
          {
            x {
              { 93547, 10, -4 },
              { 93547, 10, -4 },
              { 45, 10, -1 },
              { 59088, 10, -4 },
              { 49339, 10, -4 },
              { 66906, 10, -4 },
              { 49339, 10, -4 },
              { 59088, 10, -4 },
              { 66906, 10, -4 },
              { 61313, 10, -4 },
              { 35, 10, -1 },
              { 75846, 10, -4 },
              { 75846, 10, -4 },
              { 84906, 10, -4 },
              { 70869, 10, -4 },
              { 53983, 10, -4 },
              { 84906, 10, -4 },
              { 3, 10, 0 },
              { 73094, 10, -4 },
              { 56208, 10, -4 },
              { 65764, 10, -4 },
              { 2, 10, 0 },
              { 54704, 10, -4 },
              { 49339, 10, -4 },
              { 43294, 10, -4 },
              { 43294, 10, -4 },
              { 49339, 10, -4 },
              { 56398, 10, -4 },
              { 63936, 10, -4 },
              { 36077, 10, -4 },
              { 29174, 10, -4 },
              { 75774, 10, -4 },
              { 75774, 10, -4 },
              { 75414, 10, -4 },
              { 48058, 10, -4 },
              { 331, 10, -2 },
              { 79019, 10, -4 },
              { 51663, 10, -4 },
              { 67143, 10, -4 },
              { 98929, 10, -4 },
              { 93524, 10, -4 },
              { 169, 10, -2 },
              { 169, 10, -2 }
            },
            y {
              { -1779, 10, -4 },
              { -22262, 10, -4 },
              { -12021, 10, -4 },
              { -786, 10, -4 },
              { -3011, 10, -4 },
              { -7021, 10, -4 },
              { -2103, 10, -3 },
              { -23255, 10, -4 },
              { -17021, 10, -4 },
              { 8964, 10, -4 },
              { -12021, 10, -4 },
              { -1674, 10, -4 },
              { -22367, 10, -4 },
              { -6812, 10, -4 },
              { 11911, 10, -4 },
              { 15765, 10, -4 },
              { -17229, 10, -4 },
              { -20681, 10, -4 },
              { 2166, 10, -3 },
              { 25514, 10, -4 },
              { 28462, 10, -4 },
              { -20681, 10, -4 },
              { 3598, 10, -4 },
              { 3189, 10, -4 },
              { -1631, 10, -4 },
              { -2241, 10, -3 },
              { -2723, 10, -3 },
              { -28842, 10, -4 },
              { -27121, 10, -4 },
              { -5915, 10, -4 },
              { -99, 10, -2 },
              { 4526, 10, -4 },
              { -28567, 10, -4 },
              { 7694, 10, -4 },
              { 13938, 10, -4 },
              { -2605, 10, -3 },
              { 23488, 10, -4 },
              { 29732, 10, -4 },
              { 34507, 10, -4 },
              { -4858, 10, -4 },
              { -28462, 10, -4 },
              { -15312, 10, -4 },
              { -2605, 10, -3 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                6,
                6,
                9,
                10,
                10,
                12,
                13,
                14,
                15,
                16,
                19,
                20
              },
              aid2 {
                10,
                9,
                12,
                13,
                15,
                16,
                14,
                17,
                17,
                19,
                20,
                21,
                21
              }
            }
          }
        }
      }
    },
    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 { 366, 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 3
      },
      {
        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 2
      },
      {
        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 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 "2021.10.14"
        },
        value binary '00000371E07A30000000000000000000000000000000000000003060
00000580000000014000001E00000800000D04C198043006830002008002204200008200002020
000888000E888809262282911384700124C01189980790D0F20EA0000100001040004000020000
208000000000000000'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 "3-allyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol"
      },
      {
        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 "5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,
8-diol"
      },
      {
        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 "5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,
8-diol"
      },
      {
        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 "5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,
8-diol"
      },
      {
        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 "5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,
8-diol"
      },
      {
        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 "3-allyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C19H21NO2/c1-2-9-20-10-8-15-11-18(21)19(22)12-16(
15)17(13-20)14-6-4-3-5-7-14/h2-7,11-12,17,21-22H,1,8-10,13H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "QBUVZVXIRYFENV-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 { 36, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "295.157228913"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C19H21NO2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "295.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C=CCN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C=CCN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 437, 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 "295.157228913"
      }
    },
    count {
      heavy-atom 22,
      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
    }
  }
}