PC-Compounds ::= {
  {
    id {
      id cid 57358047
    },
    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,
        63
      },
      element {
        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,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        29
      },
      aid2 {
        23,
        24,
        62,
        25,
        63,
        5,
        7,
        10,
        11,
        6,
        30,
        31,
        8,
        32,
        33,
        9,
        12,
        9,
        34,
        35,
        13,
        36,
        37,
        38,
        39,
        40,
        41,
        14,
        42,
        43,
        44,
        45,
        15,
        46,
        16,
        17,
        47,
        48,
        49,
        18,
        50,
        19,
        51,
        20,
        52,
        21,
        22,
        53,
        54,
        55,
        23,
        56,
        57,
        26,
        28,
        27,
        29,
        27,
        58,
        59,
        29,
        60,
        61
      },
      order {
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 12,
        ltop 7,
        lbottom 42,
        right 14,
        rtop 15,
        rbottom 46,
        parity any,
        type planar
      },
      planar {
        left 15,
        ltop 14,
        lbottom 16,
        right 17,
        rtop 18,
        rbottom 50,
        parity any,
        type planar
      },
      planar {
        left 18,
        ltop 17,
        lbottom 51,
        right 19,
        rtop 20,
        rbottom 52,
        parity any,
        type planar
      },
      planar {
        left 20,
        ltop 19,
        lbottom 21,
        right 22,
        rtop 23,
        rbottom 56,
        parity any,
        type planar
      }
    },
    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,
          63
        },
        conformers {
          {
            x {
              { 0, 10, 0 },
              { 55014, 10, -4 },
              { 55014, 10, -4 },
              { 95263, 10, -4 },
              { 103923, 10, -4 },
              { 103923, 10, -4 },
              { 86602, 10, -4 },
              { 95263, 10, -4 },
              { 86602, 10, -4 },
              { 100263, 10, -4 },
              { 90263, 10, -4 },
              { 77942, 10, -4 },
              { 77942, 10, -4 },
              { 69282, 10, -4 },
              { 60622, 10, -4 },
              { 60622, 10, -4 },
              { 51962, 10, -4 },
              { 43301, 10, -4 },
              { 34641, 10, -4 },
              { 25981, 10, -4 },
              { 25981, 10, -4 },
              { 1732, 10, -3 },
              { 866, 10, -3 },
              { 55014, 10, -4 },
              { 55014, 10, -4 },
              { 63675, 10, -4 },
              { 63675, 10, -4 },
              { 46354, 10, -4 },
              { 46354, 10, -4 },
              { 110029, 10, -4 },
              { 106044, 10, -4 },
              { 106044, 10, -4 },
              { 110029, 10, -4 },
              { 91278, 10, -4 },
              { 99248, 10, -4 },
              { 105632, 10, -4 },
              { 103363, 10, -4 },
              { 94893, 10, -4 },
              { 95632, 10, -4 },
              { 87163, 10, -4 },
              { 84893, 10, -4 },
              { 77942, 10, -4 },
              { 74842, 10, -4 },
              { 72573, 10, -4 },
              { 81042, 10, -4 },
              { 69282, 10, -4 },
              { 66822, 10, -4 },
              { 60622, 10, -4 },
              { 54422, 10, -4 },
              { 51962, 10, -4 },
              { 43301, 10, -4 },
              { 34641, 10, -4 },
              { 32181, 10, -4 },
              { 25981, 10, -4 },
              { 19781, 10, -4 },
              { 1732, 10, -3 },
              { 866, 10, -3 },
              { 69044, 10, -4 },
              { 69044, 10, -4 },
              { 40985, 10, -4 },
              { 40985, 10, -4 },
              { 60384, 10, -4 },
              { 49645, 10, -4 }
            },
            y {
              { 86569, 10, -4 },
              { 431, 10, -2 },
              { 31, 10, -2 },
              { 91569, 10, -4 },
              { 86569, 10, -4 },
              { 76569, 10, -4 },
              { 86569, 10, -4 },
              { 71569, 10, -4 },
              { 76569, 10, -4 },
              { 10023, 10, -3 },
              { 10023, 10, -3 },
              { 91569, 10, -4 },
              { 71569, 10, -4 },
              { 86569, 10, -4 },
              { 91569, 10, -4 },
              { 101569, 10, -4 },
              { 86569, 10, -4 },
              { 91569, 10, -4 },
              { 86569, 10, -4 },
              { 91569, 10, -4 },
              { 101569, 10, -4 },
              { 86569, 10, -4 },
              { 91569, 10, -4 },
              { 331, 10, -2 },
              { 131, 10, -2 },
              { 281, 10, -2 },
              { 181, 10, -2 },
              { 281, 10, -2 },
              { 181, 10, -2 },
              { 85493, 10, -4 },
              { 92395, 10, -4 },
              { 70743, 10, -4 },
              { 77646, 10, -4 },
              { 6682, 10, -3 },
              { 6682, 10, -3 },
              { 9713, 10, -3 },
              { 105599, 10, -4 },
              { 10333, 10, -3 },
              { 10333, 10, -3 },
              { 105599, 10, -4 },
              { 9713, 10, -3 },
              { 97769, 10, -4 },
              { 76939, 10, -4 },
              { 68469, 10, -4 },
              { 662, 10, -2 },
              { 80369, 10, -4 },
              { 101569, 10, -4 },
              { 107769, 10, -4 },
              { 101569, 10, -4 },
              { 80369, 10, -4 },
              { 97769, 10, -4 },
              { 80369, 10, -4 },
              { 101569, 10, -4 },
              { 107769, 10, -4 },
              { 101569, 10, -4 },
              { 80369, 10, -4 },
              { 97769, 10, -4 },
              { 312, 10, -2 },
              { 15, 10, -1 },
              { 312, 10, -2 },
              { 15, 10, -1 },
              { 462, 10, -2 },
              { 0, 10, 0 }
            },
            style {
              annotation {
                crossed,
                crossed,
                crossed,
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                12,
                15,
                18,
                20,
                24,
                24,
                25,
                25,
                26,
                28
              },
              aid2 {
                14,
                17,
                19,
                22,
                26,
                28,
                27,
                29,
                27,
                29
              }
            }
          }
        }
      }
    },
    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 { 577, 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 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 '00000371F07830000000000000000000000000000000000000003040
00000000000000010000001A00000800000E04A090023206800002008802285280000200002020
000888000608C808262282111280700024C011089907C0C0C00F01000000000000000200000000
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 "benzene-1,4-diol;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen
-1-yl)nona-2,4,6,8-tetraenal"
      },
      {
        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 "benzene-1,4-diol;3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohe
xenyl)nona-2,4,6,8-tetraenal"
      },
      {
        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 "benzene-1,4-diol;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen
-1-yl)nona-2,4,6,8-tetraenal"
      },
      {
        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 "benzene-1,4-diol;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen
-1-yl)nona-2,4,6,8-tetraenal"
      },
      {
        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 "benzene-1,4-diol;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen
-1-yl)nona-2,4,6,8-tetraenal"
      },
      {
        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 "3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,
8-tetraenal;hydroquinone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C20H28O.C6H6O2/c1-16(8-6-9-17(2)13-15-21)11-12-19
-18(3)10-7-14-20(19,4)5;7-5-1-2-6(8)4-3-5/h6,8-9,11-13,15H,7,10,14H2,1-5H3;1-4
,7-8H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "ZHKGDWZRSKMEEM-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "394.25079494"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C26H34O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "394.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C.C1=CC(=CC=C1O)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=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C.C1=CC(=CC=C1O)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 { 575, 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 "394.25079494"
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 4,
      bond-chiral-def 0,
      bond-chiral-undef 4,
      isotope-atom 0,
      covalent-unit 2,
      tautomers 3
    }
  }
}