PC-Compounds ::= {
  {
    id {
      id cid 5281650
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
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        17,
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        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
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        28,
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        33,
        34,
        35,
        36,
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        41,
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        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56
      },
      element {
        o,
        o,
        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,
        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,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        12,
        13,
        13,
        13,
        15,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        20,
        20,
        20,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30
      },
      aid2 {
        10,
        12,
        16,
        28,
        14,
        39,
        11,
        19,
        40,
        21,
        41,
        8,
        10,
        11,
        15,
        16,
        11,
        12,
        14,
        17,
        18,
        14,
        19,
        20,
        22,
        31,
        32,
        21,
        21,
        33,
        19,
        34,
        23,
        35,
        36,
        24,
        37,
        25,
        38,
        26,
        27,
        29,
        30,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
      }
    },
    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
        },
        conformers {
          {
            x {
              { 81301, 10, -4 },
              { 116602, 10, -4 },
              { 63817, 10, -4 },
              { 81301, 10, -4 },
              { 46, 10, -1 },
              { 116602, 10, -4 },
              { 89961, 10, -4 },
              { 98901, 10, -4 },
              { 72641, 10, -4 },
              { 89961, 10, -4 },
              { 81301, 10, -4 },
              { 72641, 10, -4 },
              { 54641, 10, -4 },
              { 63701, 10, -4 },
              { 98785, 10, -4 },
              { 107961, 10, -4 },
              { 98901, 10, -4 },
              { 63701, 10, -4 },
              { 54641, 10, -4 },
              { 46, 10, -1 },
              { 107961, 10, -4 },
              { 107387, 10, -4 },
              { 3732, 10, -3 },
              { 107271, 10, -4 },
              { 2868, 10, -3 },
              { 115873, 10, -4 },
              { 98554, 10, -4 },
              { 125282, 10, -4 },
              { 2, 10, 0 },
              { 28718, 10, -4 },
              { 96597, 10, -4 },
              { 92692, 10, -4 },
              { 98829, 10, -4 },
              { 63773, 10, -4 },
              { 50003, 10, -4 },
              { 42033, 10, -4 },
              { 112792, 10, -4 },
              { 37296, 10, -4 },
              { 58484, 10, -4 },
              { 46024, 10, -4 },
              { 116578, 10, -4 },
              { 119035, 10, -4 },
              { 121206, 10, -4 },
              { 112711, 10, -4 },
              { 101592, 10, -4 },
              { 93149, 10, -4 },
              { 95516, 10, -4 },
              { 122203, 10, -4 },
              { 130663, 10, -4 },
              { 128361, 10, -4 },
              { 16921, 10, -4 },
              { 14619, 10, -4 },
              { 23079, 10, -4 },
              { 34918, 10, -4 },
              { 28742, 10, -4 },
              { 22518, 10, -4 }
            },
            y {
              { -22052, 10, -4 },
              { -181, 10, -3 },
              { 8294, 10, -4 },
              { 7948, 10, -4 },
              { -22293, 10, -4 },
              { -22293, 10, -4 },
              { -7052, 10, -4 },
              { -1705, 10, -4 },
              { -7052, 10, -4 },
              { -17052, 10, -4 },
              { -2052, 10, -4 },
              { -17052, 10, -4 },
              { -6844, 10, -4 },
              { -1705, 10, -4 },
              { 8294, 10, -4 },
              { -6844, 10, -4 },
              { -22398, 10, -4 },
              { -22398, 10, -4 },
              { -1726, 10, -3 },
              { -181, 10, -3 },
              { -1726, 10, -3 },
              { 13394, 10, -4 },
              { -6777, 10, -4 },
              { 23393, 10, -4 },
              { -1743, 10, -4 },
              { 28493, 10, -4 },
              { 28293, 10, -4 },
              { -6777, 10, -4 },
              { -671, 10, -3 },
              { 8256, 10, -4 },
              { 14095, 10, -4 },
              { 7147, 10, -4 },
              { -28598, 10, -4 },
              { -28598, 10, -4 },
              { 2924, 10, -4 },
              { 2955, 10, -4 },
              { 10356, 10, -4 },
              { -12977, 10, -4 },
              { 11456, 10, -4 },
              { -28493, 10, -4 },
              { -28493, 10, -4 },
              { 2316, 10, -3 },
              { 31655, 10, -4 },
              { 33826, 10, -4 },
              { 33698, 10, -4 },
              { 31331, 10, -4 },
              { 22888, 10, -4 },
              { -12158, 10, -4 },
              { -9856, 10, -4 },
              { -1396, 10, -4 },
              { -1329, 10, -4 },
              { -9789, 10, -4 },
              { -12091, 10, -4 },
              { 8233, 10, -4 },
              { 14456, 10, -4 },
              { 828, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                7,
                7,
                7,
                8,
                9,
                9,
                9,
                10,
                12,
                13,
                13,
                16,
                17,
                18
              },
              aid2 {
                10,
                12,
                8,
                10,
                11,
                16,
                11,
                12,
                14,
                17,
                18,
                14,
                19,
                21,
                21,
                19
              }
            }
          }
        }
      }
    },
    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 { 677, 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 6
      },
      {
        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 3
      },
      {
        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 '00000371E07838000000000000000000000000000000000000003460
80000000000000914000001A00000800000C048098023206800006008802A05200000208002420
000088010688C80D273686351A827963A5E0150BB907CAECFCCEA1000308001840004200061000
308000000000000000'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 "1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xant
hen-9-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 "1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-x
anthenone"
      },
      {
        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 "1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xant
hen-9-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 "1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xant
hen-9-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-methoxy-1,7-bis(3-methylbut-2-enyl)-3,6,8-tris(oxidanyl)
xanthen-9-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 "1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xant
hone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)2
3(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5
H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "GNRIZKKCNOBBMO-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 { 63, 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 "410.17293854"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C24H26O6"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "410.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CC=C(C)C)
O)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CC=C(C)C)
O)C"
      },
      {
        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 { 962, 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 "410.17293854"
      }
    },
    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
    }
  }
}