PC-Compounds ::= {
  {
    id {
      id cid 5315263
    },
    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
      },
      element {
        o,
        o,
        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,
        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,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        12,
        14,
        15,
        15,
        16,
        16,
        17,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27
      },
      aid2 {
        10,
        11,
        12,
        24,
        17,
        25,
        18,
        26,
        14,
        32,
        13,
        23,
        27,
        21,
        42,
        10,
        13,
        14,
        16,
        12,
        15,
        13,
        17,
        19,
        20,
        18,
        28,
        18,
        21,
        29,
        22,
        30,
        23,
        23,
        31,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        43,
        44,
        45
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 63981, 10, -4 },
              { 81301, 10, -4 },
              { 2868, 10, -3 },
              { 2868, 10, -3 },
              { 46497, 10, -4 },
              { 63981, 10, -4 },
              { 107282, 10, -4 },
              { 89962, 10, -4 },
              { 5532, 10, -3 },
              { 5532, 10, -3 },
              { 72641, 10, -4 },
              { 72641, 10, -4 },
              { 63981, 10, -4 },
              { 46381, 10, -4 },
              { 81301, 10, -4 },
              { 46381, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 81301, 10, -4 },
              { 89962, 10, -4 },
              { 89962, 10, -4 },
              { 98622, 10, -4 },
              { 98622, 10, -4 },
              { 81301, 10, -4 },
              { 2, 10, 0 },
              { 28718, 10, -4 },
              { 115942, 10, -4 },
              { 46453, 10, -4 },
              { 75932, 10, -4 },
              { 89962, 10, -4 },
              { 103991, 10, -4 },
              { 41164, 10, -4 },
              { 87501, 10, -4 },
              { 81301, 10, -4 },
              { 75101, 10, -4 },
              { 16921, 10, -4 },
              { 14619, 10, -4 },
              { 23079, 10, -4 },
              { 22518, 10, -4 },
              { 28742, 10, -4 },
              { 34918, 10, -4 },
              { 95331, 10, -4 },
              { 119042, 10, -4 },
              { 121312, 10, -4 },
              { 112842, 10, -4 }
            },
            y {
              { -2704, 10, -4 },
              { 17296, 10, -4 },
              { 17538, 10, -4 },
              { -2945, 10, -4 },
              { 27642, 10, -4 },
              { 27296, 10, -4 },
              { -17704, 10, -4 },
              { -27704, 10, -4 },
              { 12296, 10, -4 },
              { 2296, 10, -4 },
              { 2296, 10, -4 },
              { 12296, 10, -4 },
              { 17296, 10, -4 },
              { 17643, 10, -4 },
              { -2704, 10, -4 },
              { -3051, 10, -4 },
              { 12504, 10, -4 },
              { 2088, 10, -4 },
              { -12704, 10, -4 },
              { 2296, 10, -4 },
              { -17704, 10, -4 },
              { -2704, 10, -4 },
              { -12704, 10, -4 },
              { 27296, 10, -4 },
              { 12571, 10, -4 },
              { -12945, 10, -4 },
              { -12704, 10, -4 },
              { -925, 10, -3 },
              { -15804, 10, -4 },
              { 8496, 10, -4 },
              { 396, 10, -4 },
              { 30804, 10, -4 },
              { 27296, 10, -4 },
              { 33496, 10, -4 },
              { 27296, 10, -4 },
              { 17952, 10, -4 },
              { 9492, 10, -4 },
              { 719, 10, -3 },
              { -12969, 10, -4 },
              { -19145, 10, -4 },
              { -12921, 10, -4 },
              { -30804, 10, -4 },
              { -18073, 10, -4 },
              { -9604, 10, -4 },
              { -7335, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                9,
                9,
                9,
                10,
                11,
                12,
                14,
                15,
                15,
                16,
                17,
                19,
                20,
                21,
                22
              },
              aid2 {
                10,
                11,
                10,
                13,
                14,
                16,
                12,
                13,
                17,
                19,
                20,
                18,
                18,
                21,
                22,
                23,
                23
              }
            }
          }
        }
      }
    },
    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 { 576, 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 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 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 '00000371E0783C000000000000000000000000000000000000003060
80000000000000814000001A00000800000C048098023206800006008802A05200020208002420
000888014688C80D273686351E827963A5E0150BB907CAECBCCE21000108000840004200021000
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 "5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3,6,7-trimethoxy-
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 "5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-1
-benzopyran-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 "5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxych
romen-4-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 "5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxych
romen-4-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 "3,6,7-trimethoxy-2-(4-methoxy-3-oxidanyl-phenyl)-5-oxidany
l-chromen-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 "5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3,6,7-trimethoxy-
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/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(
22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "PJQLSMYMOKWUJG-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 { 31, 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 "374.10016753"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C19H18O8"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "374.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)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=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)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 { 104, 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 "374.10016753"
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}