PC-Compounds ::= {
  {
    id {
      id cid 5213
    },
    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,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57
      },
      element {
        o,
        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,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        29,
        30,
        31,
        31,
        32,
        33,
        35,
        35,
        35
      },
      aid2 {
        11,
        16,
        12,
        17,
        13,
        25,
        15,
        48,
        20,
        51,
        22,
        28,
        52,
        30,
        35,
        32,
        53,
        34,
        54,
        12,
        18,
        36,
        20,
        37,
        14,
        15,
        38,
        19,
        21,
        22,
        39,
        17,
        19,
        23,
        26,
        27,
        40,
        41,
        42,
        23,
        43,
        24,
        44,
        25,
        28,
        29,
        30,
        45,
        31,
        46,
        33,
        32,
        47,
        34,
        34,
        49,
        33,
        50,
        55,
        56,
        57
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 1,
        top 12,
        bottom 18,
        below 36,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 2,
        top 11,
        bottom 20,
        below 37,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 3,
        top 14,
        bottom 15,
        below 38,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 4,
        top 13,
        bottom 22,
        below 39,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 104645, 10, -4 },
              { 104722, 10, -4 },
              { 60682, 10, -4 },
              { 78003, 10, -4 },
              { 122081, 10, -4 },
              { 60682, 10, -4 },
              { 43198, 10, -4 },
              { 147965, 10, -4 },
              { 25381, 10, -4 },
              { 147888, 10, -4 },
              { 113324, 10, -4 },
              { 113363, 10, -4 },
              { 69343, 10, -4 },
              { 78003, 10, -4 },
              { 69343, 10, -4 },
              { 96004, 10, -4 },
              { 96042, 10, -4 },
              { 121965, 10, -4 },
              { 87044, 10, -4 },
              { 122042, 10, -4 },
              { 78043, 10, -4 },
              { 60682, 10, -4 },
              { 87124, 10, -4 },
              { 52022, 10, -4 },
              { 52022, 10, -4 },
              { 130645, 10, -4 },
              { 121927, 10, -4 },
              { 43083, 10, -4 },
              { 43083, 10, -4 },
              { 139285, 10, -4 },
              { 130567, 10, -4 },
              { 34022, 10, -4 },
              { 34022, 10, -4 },
              { 139247, 10, -4 },
              { 156606, 10, -4 },
              { 118705, 10, -4 },
              { 113387, 10, -4 },
              { 69343, 10, -4 },
              { 69343, 10, -4 },
              { 87092, 10, -4 },
              { 128152, 10, -4 },
              { 12414, 10, -3 },
              { 72698, 10, -4 },
              { 87219, 10, -4 },
              { 130668, 10, -4 },
              { 116545, 10, -4 },
              { 43154, 10, -4 },
              { 78003, 10, -4 },
              { 130544, 10, -4 },
              { 28665, 10, -4 },
              { 127462, 10, -4 },
              { 37865, 10, -4 },
              { 2, 10, 0 },
              { 147864, 10, -4 },
              { 159727, 10, -4 },
              { 161963, 10, -4 },
              { 153485, 10, -4 }
            },
            y {
              { 22, 10, -2 },
              { -178, 10, -2 },
              { -2695, 10, -4 },
              { 17305, 10, -4 },
              { -27734, 10, -4 },
              { 27305, 10, -4 },
              { 27651, 10, -4 },
              { -2634, 10, -4 },
              { -2937, 10, -4 },
              { 17366, 10, -4 },
              { -2767, 10, -4 },
              { -12767, 10, -4 },
              { 2305, 10, -4 },
              { -2695, 10, -4 },
              { 12305, 10, -4 },
              { -2834, 10, -4 },
              { -12834, 10, -4 },
              { 2266, 10, -4 },
              { 2478, 10, -4 },
              { -17734, 10, -4 },
              { -13111, 10, -4 },
              { 17305, 10, -4 },
              { -18215, 10, -4 },
              { 12305, 10, -4 },
              { 2305, 10, -4 },
              { -27, 10, -2 },
              { 12266, 10, -4 },
              { 17652, 10, -4 },
              { -3042, 10, -4 },
              { 2333, 10, -4 },
              { 173, 10, -2 },
              { 2097, 10, -4 },
              { 12513, 10, -4 },
              { 12333, 10, -4 },
              { 24, 10, -2 },
              { -5846, 10, -4 },
              { -18967, 10, -4 },
              { -3895, 10, -4 },
              { 18505, 10, -4 },
              { 8678, 10, -4 },
              { -18787, 10, -4 },
              { -11899, 10, -4 },
              { -16253, 10, -4 },
              { -24414, 10, -4 },
              { -89, 10, -2 },
              { 15346, 10, -4 },
              { -9241, 10, -4 },
              { 23505, 10, -4 },
              { 235, 10, -2 },
              { 15634, 10, -4 },
              { -30813, 10, -4 },
              { 30813, 10, -4 },
              { 143, 10, -4 },
              { 23566, 10, -4 },
              { -2958, 10, -4 },
              { 552, 10, -3 },
              { 7757, 10, -4 }
            },
            style {
              annotation {
                wavy,
                wavy,
                wavy,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                11,
                12,
                13,
                14,
                14,
                15,
                16,
                16,
                17,
                18,
                18,
                21,
                24,
                24,
                25,
                26,
                27,
                28,
                29,
                30,
                31,
                32
              },
              aid2 {
                18,
                20,
                14,
                19,
                21,
                4,
                17,
                19,
                23,
                26,
                27,
                23,
                25,
                28,
                29,
                30,
                31,
                33,
                32,
                34,
                34,
                33
              }
            }
          }
        }
      }
    },
    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 { 75, 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 10
      },
      {
        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 5
      },
      {
        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 4
      },
      {
        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 '00000371E0783C000000000000000000000000000000000000003468
C1020000000000915000001A00000800000C14A098023206800006008802A05200020208002420
000888014688C80D373686351A827963A5E0150BB907C8ECFCCE20000108000840004000021000
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 "3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxy-phenyl)-2-(hydr
oxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chroman-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 "3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydro
xymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,4-dihydro-2H-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 "3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydro
xymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-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 "3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydro
xymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-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 "2-[2-(hydroxymethyl)-3-(3-methoxy-4-oxidanyl-phenyl)-2,3-d
ihydro-1,4-benzodioxin-6-yl]-3,5,7-tris(oxidanyl)-2,3-dihydrochromen-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 "3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxy-phenyl)-2-methy
lol-2,3-dihydro-1,4-benzodioxin-6-yl]chroman-4-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)
33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,
20,23-29,31H,10H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "SEBFKMXJBCUCAI-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 { 24, 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 "482.12129689"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C25H22O10"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "482.4"
      },
      {
        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=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=
C5O4)O)O)O)CO)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=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=
C5O4)O)O)O)CO)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 { 155, 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 "482.12129689"
      }
    },
    count {
      heavy-atom 35,
      atom-chiral 4,
      atom-chiral-def 0,
      atom-chiral-undef 4,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}