PC-Compounds ::= {
  {
    id {
      id cid 3503
    },
    atoms {
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        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
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        56,
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        58,
        59,
        60,
        61,
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        63,
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        65,
        66,
        67,
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      },
      element {
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        o,
        o,
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        o,
        o,
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        c,
        c,
        c,
        c,
        c,
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        c,
        c,
        c,
        c,
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        c,
        c,
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        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,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        31,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        33,
        34,
        34,
        34,
        35,
        35,
        35,
        36,
        36,
        36,
        37,
        38
      },
      aid2 {
        21,
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        22,
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        65,
        28,
        66,
        29,
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        30,
        68,
        37,
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        10,
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        21,
        18,
        22,
        13,
        15,
        23,
        14,
        16,
        24,
        21,
        25,
        22,
        26,
        19,
        27,
        20,
        28,
        23,
        31,
        24,
        32,
        33,
        34,
        39,
        35,
        36,
        40,
        41,
        42,
        29,
        37,
        30,
        38,
        29,
        30,
        55,
        56,
        57,
        58,
        59,
        60,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        63,
        64
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        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,
        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,
          63,
          64,
          65,
          66,
          67,
          68
        },
        conformers {
          {
            x {
              { 60174, 10, -4 },
              { 87167, 10, -4 },
              { 25369, 10, -4 },
              { 121972, 10, -4 },
              { 25369, 10, -4 },
              { 121972, 10, -4 },
              { 3403, 10, -3 },
              { 113312, 10, -4 },
              { 6935, 10, -3 },
              { 77991, 10, -4 },
              { 5135, 10, -3 },
              { 95991, 10, -4 },
              { 5135, 10, -3 },
              { 95991, 10, -4 },
              { 4269, 10, -3 },
              { 104651, 10, -4 },
              { 6935, 10, -3 },
              { 77991, 10, -4 },
              { 4269, 10, -3 },
              { 104651, 10, -4 },
              { 6029, 10, -3 },
              { 87052, 10, -4 },
              { 6029, 10, -3 },
              { 87052, 10, -4 },
              { 4269, 10, -3 },
              { 104651, 10, -4 },
              { 3403, 10, -3 },
              { 113312, 10, -4 },
              { 3403, 10, -3 },
              { 113312, 10, -4 },
              { 77991, 10, -4 },
              { 6935, 10, -3 },
              { 3403, 10, -3 },
              { 5135, 10, -3 },
              { 113312, 10, -4 },
              { 95991, 10, -4 },
              { 4269, 10, -3 },
              { 104651, 10, -4 },
              { 4269, 10, -3 },
              { 110021, 10, -4 },
              { 60218, 10, -4 },
              { 87124, 10, -4 },
              { 3713, 10, -3 },
              { 2866, 10, -3 },
              { 3093, 10, -3 },
              { 5445, 10, -3 },
              { 5672, 10, -3 },
              { 4825, 10, -3 },
              { 110212, 10, -4 },
              { 118681, 10, -4 },
              { 116412, 10, -4 },
              { 92891, 10, -4 },
              { 90622, 10, -4 },
              { 99091, 10, -4 },
              { 81112, 10, -4 },
              { 83348, 10, -4 },
              { 7487, 10, -3 },
              { 6623, 10, -3 },
              { 63993, 10, -4 },
              { 72471, 10, -4 },
              { 54769, 10, -4 },
              { 92572, 10, -4 },
              { 48059, 10, -4 },
              { 99282, 10, -4 },
              { 2, 10, 0 },
              { 127341, 10, -4 },
              { 2, 10, 0 },
              { 127341, 10, -4 }
            },
            y {
              { -12621, 10, -4 },
              { 12621, 10, -4 },
              { 17725, 10, -4 },
              { -17725, 10, -4 },
              { -2275, 10, -4 },
              { 2275, 10, -4 },
              { -17275, 10, -4 },
              { 17275, 10, -4 },
              { 2517, 10, -4 },
              { -2517, 10, -4 },
              { 12725, 10, -4 },
              { -12725, 10, -4 },
              { 2725, 10, -4 },
              { -2725, 10, -4 },
              { 17725, 10, -4 },
              { -17725, 10, -4 },
              { 12933, 10, -4 },
              { -12933, 10, -4 },
              { 27725, 10, -4 },
              { -27725, 10, -4 },
              { -2622, 10, -4 },
              { 2622, 10, -4 },
              { 18071, 10, -4 },
              { -18071, 10, -4 },
              { -2275, 10, -4 },
              { 2275, 10, -4 },
              { 12725, 10, -4 },
              { -12725, 10, -4 },
              { 2725, 10, -4 },
              { -2725, 10, -4 },
              { 17966, 10, -4 },
              { -17966, 10, -4 },
              { 32725, 10, -4 },
              { 32725, 10, -4 },
              { -32725, 10, -4 },
              { -32725, 10, -4 },
              { -12275, 10, -4 },
              { 12275, 10, -4 },
              { 33925, 10, -4 },
              { -24625, 10, -4 },
              { 24271, 10, -4 },
              { -24271, 10, -4 },
              { 38094, 10, -4 },
              { 35825, 10, -4 },
              { 27356, 10, -4 },
              { 27356, 10, -4 },
              { 35825, 10, -4 },
              { 38094, 10, -4 },
              { -38094, 10, -4 },
              { -35825, 10, -4 },
              { -27356, 10, -4 },
              { -27356, 10, -4 },
              { -35825, 10, -4 },
              { -38094, 10, -4 },
              { 12609, 10, -4 },
              { 21087, 10, -4 },
              { 23324, 10, -4 },
              { -12609, 10, -4 },
              { -21087, 10, -4 },
              { -23324, 10, -4 },
              { -15659, 10, -4 },
              { 15659, 10, -4 },
              { -15375, 10, -4 },
              { 15375, 10, -4 },
              { 14625, 10, -4 },
              { -14625, 10, -4 },
              { 825, 10, -4 },
              { -825, 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
              },
              aid1 {
                9,
                9,
                10,
                10,
                11,
                11,
                11,
                12,
                12,
                12,
                13,
                13,
                14,
                14,
                15,
                16,
                17,
                18,
                25,
                26,
                27,
                28
              },
              aid2 {
                17,
                21,
                18,
                22,
                13,
                15,
                23,
                14,
                16,
                24,
                21,
                25,
                22,
                26,
                27,
                28,
                23,
                24,
                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 { 78, 10, 1 }
      },
      {
        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 8
      },
      {
        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 6
      },
      {
        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 '00000371E0783C000000000000000000000000000000000000003060
C1800000000000C15400001A00000800000D04A098023206C00002008802285280000200002420
000088010488C809263682151280714124E011099907CAE8F48EE000030000184000C000060000
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 "7-(8-formyl-1,6,7-trihydroxy-5-isopropyl-3-methyl-2-naphth
yl)-2,3,8-trihydroxy-4-isopropyl-6-methyl-naphthalene-1-carbaldehyde"
      },
      {
        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 "7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-yl-2-naph
thalenyl)-2,3,8-trihydroxy-6-methyl-4-propan-2-yl-1-naphthalenecarboxaldehyde"
      },
      {
        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 "7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphtha
len-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde"
      },
      {
        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 "7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphtha
len-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde"
      },
      {
        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 "7-[8-methanoyl-3-methyl-1,6,7-tris(oxidanyl)-5-propan-2-yl
-naphthalen-2-yl]-6-methyl-2,3,8-tris(oxidanyl)-4-propan-2-yl-naphthalene-1-ca
rbaldehyde"
      },
      {
        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 "7-(8-formyl-1,6,7-trihydroxy-5-isopropyl-3-methyl-2-naphth
yl)-2,3,8-trihydroxy-4-isopropyl-6-methyl-naphthalene-1-carbaldehyde"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9
-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/
h7-12,33-38H,1-6H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "QBKSWRVVCFFDOT-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 { 69, 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 "518.19406791"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C30H30O8"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "518.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=
C(C(=C4C=O)O)O)C(C)C)O)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=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=
C(C(=C4C=O)O)O)C(C)C)O)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 { 156, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "518.19406791"
      }
    },
    count {
      heavy-atom 38,
      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
    }
  }
}