PC-Compounds ::= {
  {
    id {
      id cid 11047
    },
    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
      },
      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,
        c,
        c,
        c,
        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,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        15,
        15,
        16,
        16,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        29,
        29,
        29,
        30,
        30,
        30
      },
      aid2 {
        17,
        19,
        18,
        20,
        14,
        29,
        17,
        42,
        18,
        43,
        12,
        13,
        14,
        10,
        11,
        14,
        31,
        12,
        17,
        13,
        18,
        15,
        16,
        19,
        21,
        20,
        22,
        23,
        24,
        25,
        32,
        26,
        33,
        27,
        34,
        28,
        35,
        27,
        36,
        28,
        37,
        38,
        39,
        30,
        40,
        41,
        44,
        45,
        46
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 4666, 10, -3 },
              { 72641, 10, -4 },
              { 81301, 10, -4 },
              { 63981, 10, -4 },
              { 81301, 10, -4 },
              { 40232, 10, -4 },
              { 45473, 10, -4 },
              { 72641, 10, -4 },
              { 63981, 10, -4 },
              { 55321, 10, -4 },
              { 63981, 10, -4 },
              { 4666, 10, -3 },
              { 55321, 10, -4 },
              { 72641, 10, -4 },
              { 38, 10, -1 },
              { 55321, 10, -4 },
              { 55321, 10, -4 },
              { 72641, 10, -4 },
              { 38, 10, -1 },
              { 63981, 10, -4 },
              { 29061, 10, -4 },
              { 46221, 10, -4 },
              { 29061, 10, -4 },
              { 64141, 10, -4 },
              { 2, 10, 0 },
              { 4614, 10, -3 },
              { 2, 10, 0 },
              { 55161, 10, -4 },
              { 89962, 10, -4 },
              { 98622, 10, -4 },
              { 6935, 10, -3 },
              { 29132, 10, -4 },
              { 40887, 10, -4 },
              { 29132, 10, -4 },
              { 69546, 10, -4 },
              { 14643, 10, -4 },
              { 40759, 10, -4 },
              { 14643, 10, -4 },
              { 55185, 10, -4 },
              { 85976, 10, -4 },
              { 93947, 10, -4 },
              { 63981, 10, -4 },
              { 86671, 10, -4 },
              { 101722, 10, -4 },
              { 103991, 10, -4 },
              { 95522, 10, -4 }
            },
            y {
              { -29746, 10, -4 },
              { 15254, 10, -4 },
              { -9746, 10, -4 },
              { -29746, 10, -4 },
              { 254, 10, -4 },
              { -2086, 10, -4 },
              { 6991, 10, -4 },
              { -24746, 10, -4 },
              { -9746, 10, -4 },
              { -14746, 10, -4 },
              { 254, 10, -4 },
              { -9746, 10, -4 },
              { 5254, 10, -4 },
              { -14746, 10, -4 },
              { -14746, 10, -4 },
              { 15254, 10, -4 },
              { -24746, 10, -4 },
              { 5254, 10, -4 },
              { -24746, 10, -4 },
              { 20254, 10, -4 },
              { -94, 10, -2 },
              { 20322, 10, -4 },
              { -30093, 10, -4 },
              { 30669, 10, -4 },
              { -14538, 10, -4 },
              { 30738, 10, -4 },
              { -24954, 10, -4 },
              { 35946, 10, -4 },
              { -14746, 10, -4 },
              { -9746, 10, -4 },
              { -6646, 10, -4 },
              { -32, 10, -2 },
              { 1716, 10, -3 },
              { -36292, 10, -4 },
              { 33706, 10, -4 },
              { -11418, 10, -4 },
              { 33817, 10, -4 },
              { -28075, 10, -4 },
              { 42146, 10, -4 },
              { -19496, 10, -4 },
              { -19496, 10, -4 },
              { -35946, 10, -4 },
              { 3354, 10, -4 },
              { -15116, 10, -4 },
              { -6646, 10, -4 },
              { -4377, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                2,
                2,
                10,
                10,
                11,
                11,
                12,
                13,
                15,
                15,
                16,
                16,
                19,
                20,
                21,
                22,
                23,
                24,
                25,
                26
              },
              aid2 {
                17,
                19,
                18,
                20,
                12,
                17,
                13,
                18,
                15,
                16,
                19,
                21,
                20,
                22,
                23,
                24,
                25,
                26,
                27,
                28,
                27,
                28
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.04.04"
        },
        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 { 752, 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 8
      },
      {
        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 5
      },
      {
        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
81000000000000814000001A00000800000D04A09802320E800006008802A0D208000208002420
000888010608C81C263684351A82316024E0110CA9878BCAF0AE00000000000800000000000000
100000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "ethyl 2,2-bis(2-hydroxy-4-oxo-chromen-3-yl)acetate"
      },
      {
        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 "2,2-bis(2-hydroxy-4-oxo-1-benzopyran-3-yl)acetic acid
 ethyl ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "ethyl 2,2-bis(2-hydroxy-4-oxochromen-3-yl)acetate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "ethyl 2,2-bis(2-hydroxy-4-oxochromen-3-yl)acetate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "ethyl
 2,2-bis(2-oxidanyl-4-oxidanylidene-chromen-3-yl)ethanoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2,2-bis(2-hydroxy-4-keto-chromen-3-yl)acetic acid ethyl
 ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(
11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,26-27H,2H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "SEGSDVUVOWIWFX-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 2, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "408.08451746"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C22H16O8"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "408.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCOC(=O)C(C1=C(OC2=CC=CC=C2C1=O)O)C3=C(OC4=CC=CC=C4C3=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCOC(=O)C(C1=C(OC2=CC=CC=C2C1=O)O)C3=C(OC4=CC=CC=C4C3=O)O"
      },
      {
        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 { 119, 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 "408.08451746"
      }
    },
    count {
      heavy-atom 30,
      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
    }
  }
}