PC-Compounds ::= {
  {
    id {
      id cid 13871363
    },
    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
      },
      element {
        o,
        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,
        c,
        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,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        16,
        17,
        17,
        18,
        20,
        21,
        21,
        22,
        23,
        23,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29
      },
      aid2 {
        11,
        12,
        14,
        25,
        18,
        26,
        19,
        27,
        16,
        33,
        15,
        22,
        28,
        20,
        37,
        24,
        29,
        11,
        15,
        16,
        17,
        13,
        14,
        20,
        21,
        15,
        18,
        19,
        30,
        19,
        23,
        22,
        31,
        24,
        24,
        32,
        34,
        35,
        36,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 63981, 10, -4 },
              { 81301, 10, -4 },
              { 2868, 10, -3 },
              { 2868, 10, -3 },
              { 46497, 10, -4 },
              { 63981, 10, -4 },
              { 107282, 10, -4 },
              { 72641, 10, -4 },
              { 107282, 10, -4 },
              { 5532, 10, -3 },
              { 5532, 10, -3 },
              { 72641, 10, -4 },
              { 81301, 10, -4 },
              { 72641, 10, -4 },
              { 63981, 10, -4 },
              { 46381, 10, -4 },
              { 46381, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 81301, 10, -4 },
              { 89962, 10, -4 },
              { 98622, 10, -4 },
              { 89962, 10, -4 },
              { 98622, 10, -4 },
              { 81301, 10, -4 },
              { 2, 10, 0 },
              { 28718, 10, -4 },
              { 115942, 10, -4 },
              { 107282, 10, -4 },
              { 46453, 10, -4 },
              { 89962, 10, -4 },
              { 89962, 10, -4 },
              { 41164, 10, -4 },
              { 87501, 10, -4 },
              { 81301, 10, -4 },
              { 75101, 10, -4 },
              { 72641, 10, -4 },
              { 16921, 10, -4 },
              { 14619, 10, -4 },
              { 23079, 10, -4 },
              { 22518, 10, -4 },
              { 28742, 10, -4 },
              { 34918, 10, -4 },
              { 112842, 10, -4 },
              { 121312, 10, -4 },
              { 119042, 10, -4 },
              { 101082, 10, -4 },
              { 107282, 10, -4 },
              { 113482, 10, -4 }
            },
            y {
              { -4254, 10, -4 },
              { 15746, 10, -4 },
              { 15988, 10, -4 },
              { -4495, 10, -4 },
              { 26092, 10, -4 },
              { 25746, 10, -4 },
              { 746, 10, -4 },
              { -19254, 10, -4 },
              { -19254, 10, -4 },
              { 10746, 10, -4 },
              { 746, 10, -4 },
              { 746, 10, -4 },
              { -4254, 10, -4 },
              { 10746, 10, -4 },
              { 15746, 10, -4 },
              { 16093, 10, -4 },
              { -4601, 10, -4 },
              { 10954, 10, -4 },
              { 538, 10, -4 },
              { -14254, 10, -4 },
              { 746, 10, -4 },
              { -4254, 10, -4 },
              { -19254, 10, -4 },
              { -14254, 10, -4 },
              { 25746, 10, -4 },
              { 11021, 10, -4 },
              { -14495, 10, -4 },
              { -4254, 10, -4 },
              { -29254, 10, -4 },
              { -108, 10, -2 },
              { 6946, 10, -4 },
              { -25454, 10, -4 },
              { 29254, 10, -4 },
              { 25746, 10, -4 },
              { 31946, 10, -4 },
              { 25746, 10, -4 },
              { -25454, 10, -4 },
              { 16402, 10, -4 },
              { 7942, 10, -4 },
              { 564, 10, -3 },
              { -14519, 10, -4 },
              { -20695, 10, -4 },
              { -14471, 10, -4 },
              { -9623, 10, -4 },
              { -7354, 10, -4 },
              { 1115, 10, -4 },
              { -29254, 10, -4 },
              { -35454, 10, -4 },
              { -29254, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                10,
                10,
                10,
                11,
                12,
                13,
                13,
                14,
                16,
                17,
                18,
                20,
                21,
                22,
                23
              },
              aid2 {
                11,
                12,
                11,
                15,
                16,
                17,
                14,
                20,
                21,
                15,
                18,
                19,
                19,
                23,
                22,
                24,
                24
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2010.01.29"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 621, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 9
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 6
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371E0783C000000000000000000000000000000000000003060
80000000000000814000001A00000800000C048098023206800006008802A05200020208002420
000088014688C80D273686341E827963A5E0150BB907CAECBCCE21000108000840004200021000
108000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5-hydroxy-2-(2-hydroxy-4,5-dimethoxy-phenyl)-3,6,7-trimeth
oxy-chromen-4-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5-hydroxy-2-(2-hydroxy-4,5-dimethoxyphenyl)-3,6,7-trimetho
xy-1-benzopyran-4-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5-hydroxy-2-(2-hydroxy-4,5-dimethoxyphenyl)-3,6,7-trimetho
xychromen-4-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5-hydroxy-2-(2-hydroxy-4,5-dimethoxyphenyl)-3,6,7-trimetho
xychromen-4-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-(4,5-dimethoxy-2-oxidanyl-phenyl)-3,6,7-trimethoxy-5-oxi
danyl-chromen-4-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5-hydroxy-2-(2-hydroxy-4,5-dimethoxy-phenyl)-3,6,7-trimeth
oxy-chromone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C20H20O9/c1-24-11-6-9(10(21)7-12(11)25-2)18-20(28
-5)17(23)15-13(29-18)8-14(26-3)19(27-4)16(15)22/h6-8,21-22H,1-5H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "USWPTYUGAMOLAB-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 31, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "404.11073221"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C20H20O9"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "404.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "COC1=C(C=C(C(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "COC1=C(C=C(C(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O)OC"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 113, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "404.11073221"
      }
    },
    count {
      heavy-atom 29,
      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
    }
  }
}