PC-Compounds ::= {
  {
    id {
      id cid 5281604
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        12,
        12,
        14,
        15,
        15,
        16,
        16,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        23,
        23,
        23
      },
      aid2 {
        9,
        10,
        14,
        23,
        13,
        29,
        11,
        17,
        33,
        20,
        34,
        22,
        35,
        9,
        11,
        14,
        15,
        12,
        13,
        13,
        18,
        19,
        16,
        17,
        24,
        17,
        25,
        20,
        26,
        21,
        27,
        22,
        22,
        28,
        30,
        31,
        32
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 60682, 10, -4 },
              { 43198, 10, -4 },
              { 78003, 10, -4 },
              { 60682, 10, -4 },
              { 25381, 10, -4 },
              { 86663, 10, -4 },
              { 103984, 10, -4 },
              { 52022, 10, -4 },
              { 52022, 10, -4 },
              { 69343, 10, -4 },
              { 60682, 10, -4 },
              { 78003, 10, -4 },
              { 69343, 10, -4 },
              { 43083, 10, -4 },
              { 43083, 10, -4 },
              { 34022, 10, -4 },
              { 34022, 10, -4 },
              { 78003, 10, -4 },
              { 86663, 10, -4 },
              { 86663, 10, -4 },
              { 95323, 10, -4 },
              { 95323, 10, -4 },
              { 34597, 10, -4 },
              { 43154, 10, -4 },
              { 28665, 10, -4 },
              { 72634, 10, -4 },
              { 86663, 10, -4 },
              { 100693, 10, -4 },
              { 78003, 10, -4 },
              { 37758, 10, -4 },
              { 29263, 10, -4 },
              { 31435, 10, -4 },
              { 2, 10, 0 },
              { 81294, 10, -4 },
              { 109353, 10, -4 }
            },
            y {
              { -3673, 10, -4 },
              { 26673, 10, -4 },
              { 16327, 10, -4 },
              { 26327, 10, -4 },
              { -3914, 10, -4 },
              { -28673, 10, -4 },
              { -18673, 10, -4 },
              { 11327, 10, -4 },
              { 1327, 10, -4 },
              { 1327, 10, -4 },
              { 16327, 10, -4 },
              { -3673, 10, -4 },
              { 11327, 10, -4 },
              { 16674, 10, -4 },
              { -4019, 10, -4 },
              { 11535, 10, -4 },
              { 1119, 10, -4 },
              { -13673, 10, -4 },
              { 1327, 10, -4 },
              { -18673, 10, -4 },
              { -3673, 10, -4 },
              { -13673, 10, -4 },
              { 31773, 10, -4 },
              { -10219, 10, -4 },
              { 14656, 10, -4 },
              { -16773, 10, -4 },
              { 7527, 10, -4 },
              { -573, 10, -4 },
              { 22527, 10, -4 },
              { 37106, 10, -4 },
              { 34935, 10, -4 },
              { 2644, 10, -3 },
              { -835, 10, -4 },
              { -31773, 10, -4 },
              { -15573, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                8,
                8,
                8,
                9,
                10,
                11,
                12,
                12,
                14,
                15,
                16,
                18,
                19,
                20,
                21
              },
              aid2 {
                9,
                10,
                9,
                11,
                14,
                15,
                13,
                13,
                18,
                19,
                16,
                17,
                17,
                20,
                21,
                22,
                22
              }
            }
          }
        }
      }
    },
    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 { 503, 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 7
      },
      {
        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 4
      },
      {
        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 2
      },
      {
        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 '00000371C07838000000000000000000000000000000000000003060
80000000000000814000001A00000800000C048098023206800006008802A05200020208002420
000888014688C80D273686351A827961A5E01509B907C8ECBCCE20000108000840004000021000
108000000000000000'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 "2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-chromen-4-
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 "2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-1-benzopyr
an-4-one"
      },
      {
        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 "2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxychromen-4-o
ne"
      },
      {
        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 "2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxychromen-4-o
ne"
      },
      {
        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-[3,4-bis(oxidanyl)phenyl]-5-methoxy-3,7-bis(oxidanyl)chr
omen-4-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 "2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-chromone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C16H12O7/c1-22-11-5-8(17)6-12-13(11)14(20)15(21)1
6(23-12)7-2-3-9(18)10(19)4-7/h2-6,17-19,21H,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "RJBAXROZAXAEEM-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 13, 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 "316.05830272"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C16H12O7"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "316.26"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)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 "COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)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 { 116, 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 "316.05830272"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}