PC-Compounds ::= {
  {
    id {
      id cid 5281801
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        19,
        20,
        20
      },
      aid2 {
        9,
        13,
        12,
        28,
        10,
        18,
        29,
        19,
        30,
        21,
        31,
        9,
        10,
        12,
        10,
        11,
        13,
        14,
        15,
        16,
        17,
        22,
        18,
        23,
        19,
        24,
        20,
        25,
        18,
        26,
        21,
        21,
        27
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 55301, 10, -4 },
              { 37817, 10, -4 },
              { 55301, 10, -4 },
              { 2, 10, 0 },
              { 98602, 10, -4 },
              { 98602, 10, -4 },
              { 46641, 10, -4 },
              { 63961, 10, -4 },
              { 46641, 10, -4 },
              { 55301, 10, -4 },
              { 72622, 10, -4 },
              { 37702, 10, -4 },
              { 63961, 10, -4 },
              { 37702, 10, -4 },
              { 81282, 10, -4 },
              { 72622, 10, -4 },
              { 28641, 10, -4 },
              { 28641, 10, -4 },
              { 89942, 10, -4 },
              { 81282, 10, -4 },
              { 89942, 10, -4 },
              { 69331, 10, -4 },
              { 37773, 10, -4 },
              { 81282, 10, -4 },
              { 67252, 10, -4 },
              { 23284, 10, -4 },
              { 81282, 10, -4 },
              { 32484, 10, -4 },
              { 20024, 10, -4 },
              { 98602, 10, -4 },
              { 98602, 10, -4 }
            },
            y {
              { -17379, 10, -4 },
              { 12967, 10, -4 },
              { 12621, 10, -4 },
              { -17621, 10, -4 },
              { -2379, 10, -4 },
              { 17621, 10, -4 },
              { -2379, 10, -4 },
              { -2379, 10, -4 },
              { -12379, 10, -4 },
              { 2621, 10, -4 },
              { 2621, 10, -4 },
              { 2967, 10, -4 },
              { -12379, 10, -4 },
              { -17726, 10, -4 },
              { -2379, 10, -4 },
              { 12621, 10, -4 },
              { -2171, 10, -4 },
              { -12587, 10, -4 },
              { 2621, 10, -4 },
              { 17621, 10, -4 },
              { 12621, 10, -4 },
              { -15479, 10, -4 },
              { -23926, 10, -4 },
              { -8579, 10, -4 },
              { 15721, 10, -4 },
              { 95, 10, -3 },
              { 23821, 10, -4 },
              { 16129, 10, -4 },
              { -23821, 10, -4 },
              { -8579, 10, -4 },
              { 23821, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                7,
                7,
                7,
                8,
                8,
                9,
                11,
                11,
                12,
                14,
                15,
                16,
                17,
                19,
                20
              },
              aid2 {
                9,
                13,
                9,
                10,
                12,
                10,
                13,
                14,
                15,
                16,
                17,
                18,
                19,
                20,
                18,
                21,
                21
              }
            }
          }
        }
      }
    },
    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 { 447, 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 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 1
      },
      {
        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 '00000371C07038000000000000000000000000000000000000003060
80000000000000814000001A00000800000C04A098023006800006008802A05200000208002420
000888010688C80D273686351A80716125E01509B98788ECFCCE20000108000840004000021000
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 "3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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 "3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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 "3-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-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 "3-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-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-[3,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)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 "3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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/C15H10O6/c16-8-4-12(19)14-13(5-8)21-6-9(15(14)20)
7-1-2-10(17)11(18)3-7/h1-6,16-19H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "IOYHCQBYQJQBSK-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 { 23, 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 "286.04773803"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C15H10O6"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "286.24"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)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 "C1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)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 { 107, 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 "286.04773803"
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}