PC-Compounds ::= {
  {
    id {
      id cid 31316
    },
    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,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62
      },
      element {
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        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,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        32
      },
      aid2 {
        5,
        16,
        16,
        22,
        61,
        23,
        62,
        6,
        7,
        8,
        10,
        12,
        11,
        13,
        9,
        17,
        16,
        24,
        20,
        25,
        21,
        26,
        14,
        33,
        15,
        34,
        18,
        22,
        19,
        23,
        27,
        35,
        29,
        30,
        36,
        31,
        32,
        37,
        22,
        38,
        23,
        39,
        28,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        28,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        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,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62
        },
        conformers {
          {
            x {
              { 58243, 10, -4 },
              { 55514, 10, -4 },
              { 92195, 10, -4 },
              { 40113, 10, -4 },
              { 52407, 10, -4 },
              { 62354, 10, -4 },
              { 49334, 10, -4 },
              { 42945, 10, -4 },
              { 42945, 10, -4 },
              { 68218, 10, -4 },
              { 56038, 10, -4 },
              { 66438, 10, -4 },
              { 39556, 10, -4 },
              { 76384, 10, -4 },
              { 36482, 10, -4 },
              { 52407, 10, -4 },
              { 34285, 10, -4 },
              { 80468, 10, -4 },
              { 26704, 10, -4 },
              { 78165, 10, -4 },
              { 52964, 10, -4 },
              { 82248, 10, -4 },
              { 43186, 10, -4 },
              { 34285, 10, -4 },
              { 64135, 10, -4 },
              { 65554, 10, -4 },
              { 25625, 10, -4 },
              { 25625, 10, -4 },
              { 90415, 10, -4 },
              { 74604, 10, -4 },
              { 2363, 10, -3 },
              { 2, 10, 0 },
              { 62802, 10, -4 },
              { 35399, 10, -4 },
              { 34285, 10, -4 },
              { 84103, 10, -4 },
              { 30861, 10, -4 },
              { 81801, 10, -4 },
              { 57121, 10, -4 },
              { 34285, 10, -4 },
              { 58475, 10, -4 },
              { 61603, 10, -4 },
              { 69795, 10, -4 },
              { 67459, 10, -4 },
              { 71454, 10, -4 },
              { 63648, 10, -4 },
              { 20255, 10, -4 },
              { 20255, 10, -4 },
              { 91052, 10, -4 },
              { 96582, 10, -4 },
              { 89777, 10, -4 },
              { 79626, 10, -4 },
              { 70968, 10, -4 },
              { 69582, 10, -4 },
              { 2953, 10, -3 },
              { 21725, 10, -4 },
              { 17731, 10, -4 },
              { 154, 10, -2 },
              { 15843, 10, -4 },
              { 246, 10, -2 },
              { 95831, 10, -4 },
              { 44269, 10, -4 }
            },
            y {
              { -16579, 10, -4 },
              { -34132, 10, -4 },
              { -442, 10, -3 },
              { 29532, 10, -4 },
              { -8532, 10, -4 },
              { -7504, 10, -4 },
              { 984, 10, -4 },
              { -11579, 10, -4 },
              { -21579, 10, -4 },
              { -15604, 10, -4 },
              { 8404, 10, -4 },
              { 1624, 10, -4 },
              { 308, 10, -3 },
              { 2653, 10, -4 },
              { 12596, 10, -4 },
              { -24627, 10, -4 },
              { -6579, 10, -4 },
              { 11781, 10, -4 },
              { 14692, 10, -4 },
              { -14576, 10, -4 },
              { 1792, 10, -3 },
              { -5448, 10, -4 },
              { 20016, 10, -4 },
              { -26579, 10, -4 },
              { -24733, 10, -4 },
              { 11477, 10, -4 },
              { -11579, 10, -4 },
              { -21579, 10, -4 },
              { 12809, 10, -4 },
              { 19881, 10, -4 },
              { 24208, 10, -4 },
              { 7272, 10, -4 },
              { 6647, 10, -4 },
              { -152, 10, -3 },
              { -379, 10, -4 },
              { 6759, 10, -4 },
              { 19292, 10, -4 },
              { -19598, 10, -4 },
              { 2252, 10, -3 },
              { -32779, 10, -4 },
              { -22201, 10, -4 },
              { -30392, 10, -4 },
              { -27264, 10, -4 },
              { 5578, 10, -4 },
              { 13383, 10, -4 },
              { 17377, 10, -4 },
              { -8479, 10, -4 },
              { -24679, 10, -4 },
              { 6642, 10, -4 },
              { 13446, 10, -4 },
              { 18976, 10, -4 },
              { 23517, 10, -4 },
              { 24904, 10, -4 },
              { 16246, 10, -4 },
              { 26113, 10, -4 },
              { 30108, 10, -4 },
              { 22302, 10, -4 },
              { 11429, 10, -4 },
              { 2672, 10, -4 },
              { 3115, 10, -4 },
              { -9442, 10, -4 },
              { 34132, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                6,
                7,
                7,
                8,
                8,
                9,
                10,
                11,
                12,
                13,
                14,
                15,
                17,
                20,
                21,
                24,
                27
              },
              aid2 {
                10,
                12,
                11,
                13,
                9,
                17,
                24,
                20,
                21,
                14,
                15,
                22,
                23,
                27,
                22,
                23,
                28,
                28
              }
            }
          }
        }
      }
    },
    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 { 636, 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 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 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 '00000371E07838000000000000000000000000000001200000003060
C0000000000048015000001A00000800000D44809800320E80000600880220D208000200002420
000888010608C808263282351A82710024C01108B9878AE8FC8EE000030000180000C000060000
300000000000000000'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 "3,3-bis(4-hydroxy-5-isopropyl-2-methyl-phenyl)isobenzofura
n-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 "3,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1-isobenzo
furanone"
      },
      {
        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 "3,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-benzofur
an-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 "3,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-benzofur
an-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 "3,3-bis(2-methyl-4-oxidanyl-5-propan-2-yl-phenyl)-2-benzof
uran-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 "thymolphthalein"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C28H30O4/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-
10-8-7-9-19(22)27(31)32-28)24-14-21(16(3)4)26(30)12-18(24)6/h7-16,29-30H,1-6H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "LDKDGDIWEUUXSH-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 { 68, 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 "430.21440943"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C28H30O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "430.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC(=C(C=C1C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4C)O)C(C)C
)C(C)C)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC(=C(C=C1C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4C)O)C(C)C
)C(C)C)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 { 668, 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 "430.21440943"
      }
    },
    count {
      heavy-atom 32,
      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
    }
  }
}