PC-Compounds ::= {
  {
    id {
      id cid 68068
    },
    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,
        48,
        49,
        50
      },
      element {
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        29,
        30
      },
      aid2 {
        6,
        3,
        4,
        7,
        5,
        8,
        6,
        9,
        6,
        10,
        11,
        13,
        12,
        14,
        15,
        17,
        16,
        18,
        19,
        31,
        20,
        32,
        21,
        33,
        22,
        34,
        23,
        35,
        24,
        36,
        25,
        37,
        26,
        38,
        27,
        39,
        28,
        40,
        27,
        41,
        28,
        42,
        29,
        43,
        30,
        44,
        29,
        45,
        30,
        46,
        47,
        48,
        49,
        50
      },
      order {
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 45744, 10, -4 },
              { 56622, 10, -4 },
              { 64712, 10, -4 },
              { 48532, 10, -4 },
              { 61622, 10, -4 },
              { 51622, 10, -4 },
              { 56622, 10, -4 },
              { 74223, 10, -4 },
              { 39021, 10, -4 },
              { 675, 10, -2 },
              { 65282, 10, -4 },
              { 76302, 10, -4 },
              { 47962, 10, -4 },
              { 81654, 10, -4 },
              { 36942, 10, -4 },
              { 77445, 10, -4 },
              { 3159, 10, -3 },
              { 63432, 10, -4 },
              { 65282, 10, -4 },
              { 85812, 10, -4 },
              { 47962, 10, -4 },
              { 91165, 10, -4 },
              { 27431, 10, -4 },
              { 83323, 10, -4 },
              { 22079, 10, -4 },
              { 6931, 10, -3 },
              { 56622, 10, -4 },
              { 93244, 10, -4 },
              { 2, 10, 0 },
              { 79255, 10, -4 },
              { 70652, 10, -4 },
              { 71694, 10, -4 },
              { 42592, 10, -4 },
              { 80365, 10, -4 },
              { 4155, 10, -3 },
              { 79967, 10, -4 },
              { 32879, 10, -4 },
              { 57266, 10, -4 },
              { 70652, 10, -4 },
              { 87101, 10, -4 },
              { 42592, 10, -4 },
              { 95772, 10, -4 },
              { 26142, 10, -4 },
              { 89489, 10, -4 },
              { 17472, 10, -4 },
              { 66788, 10, -4 },
              { 56622, 10, -4 },
              { 9914, 10, -3 },
              { 14103, 10, -4 },
              { 829, 10, -2 }
            },
            y {
              { 18126, 10, -4 },
              { -5352, 10, -4 },
              { 526, 10, -4 },
              { 526, 10, -4 },
              { 10036, 10, -4 },
              { 10036, 10, -4 },
              { -15352, 10, -4 },
              { -2564, 10, -4 },
              { -2564, 10, -4 },
              { 18126, 10, -4 },
              { -20352, 10, -4 },
              { -12346, 10, -4 },
              { -20352, 10, -4 },
              { 4127, 10, -4 },
              { -12346, 10, -4 },
              { 17081, 10, -4 },
              { 4127, 10, -4 },
              { 27262, 10, -4 },
              { -30352, 10, -4 },
              { -15436, 10, -4 },
              { -30352, 10, -4 },
              { 1037, 10, -4 },
              { -15436, 10, -4 },
              { 25171, 10, -4 },
              { 1037, 10, -4 },
              { 35352, 10, -4 },
              { -35352, 10, -4 },
              { -8745, 10, -4 },
              { -8745, 10, -4 },
              { 34307, 10, -4 },
              { -17252, 10, -4 },
              { -16494, 10, -4 },
              { -17252, 10, -4 },
              { 10191, 10, -4 },
              { -16494, 10, -4 },
              { 11417, 10, -4 },
              { 10191, 10, -4 },
              { 2791, 10, -3 },
              { -33452, 10, -4 },
              { -21501, 10, -4 },
              { -33452, 10, -4 },
              { 5185, 10, -4 },
              { -21501, 10, -4 },
              { 24523, 10, -4 },
              { 5185, 10, -4 },
              { 41016, 10, -4 },
              { -41552, 10, -4 },
              { -10661, 10, -4 },
              { -10661, 10, -4 },
              { 39323, 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
              },
              aid1 {
                7,
                7,
                8,
                8,
                9,
                9,
                10,
                10,
                11,
                12,
                13,
                14,
                15,
                16,
                17,
                18,
                19,
                20,
                21,
                22,
                23,
                24,
                25,
                26
              },
              aid2 {
                11,
                13,
                12,
                14,
                15,
                17,
                16,
                18,
                19,
                20,
                21,
                22,
                23,
                24,
                25,
                26,
                27,
                28,
                27,
                28,
                29,
                30,
                29,
                30
              }
            }
          }
        }
      }
    },
    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 { 613, 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 1
      },
      {
        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 0
      },
      {
        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 4
      },
      {
        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 '00000371E07820000000000000000000000000000001000000003060
C1800000000000015400001A00000000000C048098003000800000008802A05200000200002000
000888010000C80820328015108020002080000889070888C08E00000000000000000000000000
000000000000000000'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 "2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one"
      },
      {
        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 "2,3,4,5-tetraphenyl-1-cyclopenta-2,4-dienone"
      },
      {
        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 "2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one"
      },
      {
        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 "2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one"
      },
      {
        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 "2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one"
      },
      {
        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 "2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C29H20O/c30-29-27(23-17-9-3-10-18-23)25(21-13-5-1
-6-14-21)26(22-15-7-2-8-16-22)28(29)24-19-11-4-12-20-24/h1-20H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "PLGPSDNOLCVGSS-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 { 64, 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 "384.151415257"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C29H20O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "384.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C(C=C1)C2=C(C(=O)C(=C2C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=
CC=C5"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C(C=C1)C2=C(C(=O)C(=C2C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=
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 "2021.10.14"
        },
        value fval { 171, 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 "384.151415257"
      }
    },
    count {
      heavy-atom 30,
      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
    }
  }
}