PC-Compounds ::= {
  {
    id {
      id cid 68049
    },
    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,
        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,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        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,
        23,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        6,
        3,
        4,
        5,
        6,
        8,
        11,
        9,
        12,
        10,
        13,
        7,
        20,
        21,
        14,
        28,
        15,
        29,
        16,
        30,
        17,
        31,
        18,
        32,
        19,
        33,
        22,
        34,
        23,
        35,
        24,
        36,
        22,
        37,
        23,
        38,
        24,
        39,
        25,
        40,
        26,
        41,
        42,
        43,
        44,
        27,
        45,
        27,
        46,
        47
      },
      order {
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 43191, 10, -4 },
              { 58191, 10, -4 },
              { 58191, 10, -4 },
              { 58191, 10, -4 },
              { 68191, 10, -4 },
              { 48191, 10, -4 },
              { 38794, 10, -4 },
              { 4953, 10, -3 },
              { 66851, 10, -4 },
              { 73191, 10, -4 },
              { 66851, 10, -4 },
              { 4953, 10, -3 },
              { 73191, 10, -4 },
              { 4953, 10, -3 },
              { 66851, 10, -4 },
              { 83191, 10, -4 },
              { 66851, 10, -4 },
              { 4953, 10, -3 },
              { 83191, 10, -4 },
              { 37057, 10, -4 },
              { 31133, 10, -4 },
              { 58191, 10, -4 },
              { 58191, 10, -4 },
              { 88191, 10, -4 },
              { 2766, 10, -3 },
              { 21736, 10, -4 },
              { 2, 10, 0 },
              { 44161, 10, -4 },
              { 7222, 10, -3 },
              { 70091, 10, -4 },
              { 7222, 10, -3 },
              { 44161, 10, -4 },
              { 70091, 10, -4 },
              { 44161, 10, -4 },
              { 7222, 10, -3 },
              { 86291, 10, -4 },
              { 7222, 10, -3 },
              { 44161, 10, -4 },
              { 86291, 10, -4 },
              { 41807, 10, -4 },
              { 3221, 10, -3 },
              { 58191, 10, -4 },
              { 58191, 10, -4 },
              { 94391, 10, -4 },
              { 26584, 10, -4 },
              { 16987, 10, -4 },
              { 14174, 10, -4 }
            },
            y {
              { -866, 10, -3 },
              { 0, 10, 0 },
              { -1, 10, 0 },
              { 1, 10, 0 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 342, 10, -3 },
              { -15, 10, -1 },
              { 15, 10, -1 },
              { -866, 10, -3 },
              { -15, 10, -1 },
              { 15, 10, -1 },
              { 866, 10, -3 },
              { -25, 10, -1 },
              { 25, 10, -1 },
              { -866, 10, -3 },
              { -25, 10, -1 },
              { 25, 10, -1 },
              { 866, 10, -3 },
              { 13268, 10, -4 },
              { -3008, 10, -4 },
              { -3, 10, 0 },
              { 3, 10, 0 },
              { 0, 10, 0 },
              { 16688, 10, -4 },
              { 413, 10, -4 },
              { 10261, 10, -4 },
              { -119, 10, -2 },
              { 119, 10, -2 },
              { -1403, 10, -3 },
              { -119, 10, -2 },
              { 119, 10, -2 },
              { 1403, 10, -3 },
              { -281, 10, -2 },
              { 281, 10, -2 },
              { -1403, 10, -3 },
              { -281, 10, -2 },
              { 281, 10, -2 },
              { 1403, 10, -3 },
              { 17254, 10, -4 },
              { -9113, 10, -4 },
              { -362, 10, -2 },
              { 362, 10, -2 },
              { -0, 10, 0 },
              { 22794, 10, -4 },
              { -3573, 10, -4 },
              { 12381, 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 {
                3,
                3,
                4,
                4,
                5,
                5,
                7,
                7,
                8,
                9,
                10,
                11,
                12,
                13,
                14,
                15,
                16,
                17,
                18,
                19,
                20,
                21,
                25,
                26
              },
              aid2 {
                8,
                11,
                9,
                12,
                10,
                13,
                20,
                21,
                14,
                15,
                16,
                17,
                18,
                19,
                22,
                23,
                24,
                22,
                23,
                24,
                25,
                26,
                27,
                27
              }
            }
          }
        }
      }
    },
    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 { 411, 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 5
      },
      {
        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 '00000371E07820000000000000000000000000000000000000003060
C1800000000000015400001A00000000000E048098003000800000008802A05200000200002400
000888010000C80820328015108021002080000889870888C08F80000000000000000000000000
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 "1,2,2,2-tetraphenylethanone"
      },
      {
        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 "1,2,2,2-tetraphenylethanone"
      },
      {
        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 "1,2,2,2-tetraphenylethanone"
      },
      {
        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 "1,2,2,2-tetraphenylethanone"
      },
      {
        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 "1,2,2,2-tetraphenylethanone"
      },
      {
        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 "1,2,2,2-tetraphenylethanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C26H20O/c27-25(21-13-5-1-6-14-21)26(22-15-7-2-8-1
6-22,23-17-9-3-10-18-23)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 "CFBBKHROQRFCNZ-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 "348.151415257"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C26H20O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "348.4"
      },
      {
        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)C(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4"
      },
      {
        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)C(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4"
      },
      {
        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 "348.151415257"
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}