PC-Compounds ::= {
  {
    id {
      id cid 1225
    },
    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 {
        cl,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23
      },
      aid2 {
        14,
        15,
        40,
        18,
        41,
        6,
        8,
        12,
        6,
        7,
        11,
        24,
        25,
        26,
        10,
        13,
        9,
        27,
        28,
        10,
        29,
        30,
        14,
        16,
        17,
        19,
        31,
        32,
        15,
        33,
        18,
        18,
        20,
        34,
        21,
        35,
        23,
        36,
        22,
        37,
        22,
        38,
        39,
        42,
        43
      },
      order {
        single,
        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,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 7,
        bottom 11,
        below 24,
        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 {
              { 7573, 10, -3 },
              { 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 },
              { 53983, 10, -4 },
              { 70869, 10, -4 },
              { 84906, 10, -4 },
              { 3, 10, 0 },
              { 56208, 10, -4 },
              { 73094, 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 },
              { 48058, 10, -4 },
              { 75414, 10, -4 },
              { 331, 10, -2 },
              { 51663, 10, -4 },
              { 79019, 10, -4 },
              { 67143, 10, -4 },
              { 93524, 10, -4 },
              { 98929, 10, -4 },
              { 169, 10, -2 },
              { 169, 10, -2 }
            },
            y {
              { -30414, 10, -4 },
              { 173, 10, -4 },
              { -2031, 10, -3 },
              { -10068, 10, -4 },
              { 1166, 10, -4 },
              { -1059, 10, -4 },
              { -5068, 10, -4 },
              { -19078, 10, -4 },
              { -21303, 10, -4 },
              { -15068, 10, -4 },
              { 10916, 10, -4 },
              { -10068, 10, -4 },
              { 278, 10, -4 },
              { -20415, 10, -4 },
              { -486, 10, -3 },
              { 17718, 10, -4 },
              { 13863, 10, -4 },
              { -15277, 10, -4 },
              { -18729, 10, -4 },
              { 27467, 10, -4 },
              { 23613, 10, -4 },
              { 30414, 10, -4 },
              { -18729, 10, -4 },
              { 5551, 10, -4 },
              { 5141, 10, -4 },
              { 321, 10, -4 },
              { -20458, 10, -4 },
              { -25278, 10, -4 },
              { -26889, 10, -4 },
              { -25169, 10, -4 },
              { -3963, 10, -4 },
              { -7948, 10, -4 },
              { 6478, 10, -4 },
              { 1589, 10, -3 },
              { 9646, 10, -4 },
              { -24098, 10, -4 },
              { 31684, 10, -4 },
              { 2544, 10, -3 },
              { 36459, 10, -4 },
              { 6373, 10, -4 },
              { -17231, 10, -4 },
              { -13359, 10, -4 },
              { -24098, 10, -4 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                7,
                7,
                10,
                11,
                11,
                13,
                14,
                15,
                16,
                17,
                20,
                21
              },
              aid2 {
                11,
                10,
                13,
                14,
                16,
                17,
                15,
                18,
                18,
                20,
                21,
                22,
                22
              }
            }
          }
        }
      }
    },
    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 { 399, 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 '00000371E07A30000400000000000000000000000000000000003060
00000580000000014000001E02000800000D06C198243006830002008002204200008200002024
400888000E8B8809262283931384700124C01189980790D0F20EA0000121001148004000024200
229000000000000000'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-9-chloro-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 "9-chloro-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benza
zepine-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 "9-chloro-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benza
zepine-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 "9-chloro-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benza
zepine-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 "9-chloranyl-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-be
nzazepine-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-9-chloro-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/C19H20ClNO2/c1-2-9-21-10-8-14-15(11-17(22)19(23)1
8(14)20)16(12-21)13-6-4-3-5-7-13/h2-7,11,16,22-23H,1,8-10,12H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "HJWHHQIVUHOBQN-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 39, 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 "329.1182566"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C19H20ClNO2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "329.8"
      },
      {
        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=C(C(=C(C=C2C(C1)C3=CC=CC=C3)O)O)Cl"
      },
      {
        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=C(C(=C(C=C2C(C1)C3=CC=CC=C3)O)O)Cl"
      },
      {
        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 "329.1182566"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}