PC-Compounds ::= {
  {
    id {
      id cid 16850
    },
    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
      },
      element {
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        6,
        13,
        11,
        12,
        13,
        24,
        36,
        25,
        37,
        7,
        8,
        9,
        10,
        14,
        11,
        15,
        12,
        16,
        13,
        17,
        18,
        19,
        20,
        26,
        21,
        27,
        22,
        28,
        23,
        29,
        24,
        30,
        25,
        31,
        23,
        32,
        24,
        33,
        25,
        34,
        35
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 52592, 10, -4 },
              { 60682, 10, -4 },
              { 49805, 10, -4 },
              { 95984, 10, -4 },
              { 25381, 10, -4 },
              { 60682, 10, -4 },
              { 68773, 10, -4 },
              { 69343, 10, -4 },
              { 52022, 10, -4 },
              { 65682, 10, -4 },
              { 69343, 10, -4 },
              { 52022, 10, -4 },
              { 55682, 10, -4 },
              { 78728, 10, -4 },
              { 78282, 10, -4 },
              { 43083, 10, -4 },
              { 67691, 10, -4 },
              { 78282, 10, -4 },
              { 43083, 10, -4 },
              { 82419, 10, -4 },
              { 87343, 10, -4 },
              { 34022, 10, -4 },
              { 76125, 10, -4 },
              { 87343, 10, -4 },
              { 34022, 10, -4 },
              { 83063, 10, -4 },
              { 7821, 10, -3 },
              { 43154, 10, -4 },
              { 63139, 10, -4 },
              { 7821, 10, -3 },
              { 43154, 10, -4 },
              { 88523, 10, -4 },
              { 927, 10, -2 },
              { 28665, 10, -4 },
              { 78035, 10, -4 },
              { 9596, 10, -3 },
              { 2, 10, 0 }
            },
            y {
              { -5116, 10, -4 },
              { 20762, 10, -4 },
              { -22717, 10, -4 },
              { 21003, 10, -4 },
              { 21003, 10, -4 },
              { 762, 10, -4 },
              { -5116, 10, -4 },
              { 5762, 10, -4 },
              { 5762, 10, -4 },
              { -14627, 10, -4 },
              { 15762, 10, -4 },
              { 15762, 10, -4 },
              { -14627, 10, -4 },
              { -8182, 10, -4 },
              { 415, 10, -4 },
              { 415, 10, -4 },
              { -24848, 10, -4 },
              { 21108, 10, -4 },
              { 21108, 10, -4 },
              { -19293, 10, -4 },
              { 5553, 10, -4 },
              { 5553, 10, -4 },
              { -27203, 10, -4 },
              { 1597, 10, -3 },
              { 1597, 10, -3 },
              { -375, 10, -3 },
              { -5785, 10, -4 },
              { -5785, 10, -4 },
              { -29057, 10, -4 },
              { 27308, 10, -4 },
              { 27308, 10, -4 },
              { -20377, 10, -4 },
              { 2433, 10, -4 },
              { 2433, 10, -4 },
              { -33102, 10, -4 },
              { 27203, 10, -4 },
              { 17924, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                7,
                8,
                8,
                9,
                9,
                10,
                11,
                12,
                14,
                15,
                16,
                17,
                18,
                19,
                20,
                21,
                22
              },
              aid2 {
                10,
                14,
                11,
                15,
                12,
                16,
                17,
                18,
                19,
                20,
                21,
                22,
                23,
                24,
                25,
                23,
                24,
                25
              }
            }
          }
        }
      }
    },
    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 { 522, 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 5
      },
      {
        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 0
      },
      {
        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 '00000371C07838000000000000000000000000000001200000003460
C1000000000048915000001A00000800000C44809800300E80000600880220D208000208002420
000888010608C80C273286351A827920A5C01508B9878AE8FC8EA0000008001800004000001000
300000000000000000'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',6'-dihydroxyspiro[isobenzofuran-3,9'-xanthene]-1-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',6'-dihydroxy-1-spiro[isobenzofuran-3,9'-xanthene]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',6'-dihydroxyspiro[2-benzofuran-3,9'-xant
hene]-1-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',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-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'-bis(oxidanyl)spiro[2-benzofuran-3,9'-xanthene]-1-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 "fluorescein"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8
-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "GNBHRKFJIUUOQI-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 { 34, 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 "332.06847348"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C20H12O5"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "332.3"
      },
      {
        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=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)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=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)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 { 76, 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 "332.06847348"
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}