PC-Compounds ::= {
  {
    id {
      id cid 728528
    },
    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
      },
      element {
        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,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        13,
        14,
        14,
        14,
        16,
        17,
        18,
        18,
        19,
        19,
        20
      },
      aid2 {
        7,
        15,
        11,
        16,
        17,
        20,
        15,
        16,
        7,
        8,
        9,
        10,
        13,
        14,
        12,
        21,
        11,
        22,
        12,
        23,
        15,
        24,
        25,
        26,
        27,
        17,
        18,
        19,
        28,
        20,
        29,
        30
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 88067, 10, -4 },
              { 53147, 10, -4 },
              { 34782, 10, -4 },
              { 105769, 10, -4 },
              { 44487, 10, -4 },
              { 79128, 10, -4 },
              { 79128, 10, -4 },
              { 88067, 10, -4 },
              { 70468, 10, -4 },
              { 70468, 10, -4 },
              { 61808, 10, -4 },
              { 61808, 10, -4 },
              { 97128, 10, -4 },
              { 87952, 10, -4 },
              { 97128, 10, -4 },
              { 44487, 10, -4 },
              { 35827, 10, -4 },
              { 26691, 10, -4 },
              { 2, 10, 0 },
              { 25, 10, -1 },
              { 70468, 10, -4 },
              { 70468, 10, -4 },
              { 56438, 10, -4 },
              { 102485, 10, -4 },
              { 94151, 10, -4 },
              { 8788, 10, -3 },
              { 81752, 10, -4 },
              { 25402, 10, -4 },
              { 13834, 10, -4 },
              { 22478, 10, -4 }
            },
            y {
              { -9507, 10, -4 },
              { -9161, 10, -4 },
              { -19106, 10, -4 },
              { -9402, 10, -4 },
              { 5839, 10, -4 },
              { 5839, 10, -4 },
              { -4161, 10, -4 },
              { 11186, 10, -4 },
              { 10839, 10, -4 },
              { -9161, 10, -4 },
              { -4161, 10, -4 },
              { 5839, 10, -4 },
              { 6047, 10, -4 },
              { 21185, 10, -4 },
              { -4369, 10, -4 },
              { -4161, 10, -4 },
              { -9161, 10, -4 },
              { -5093, 10, -4 },
              { -12525, 10, -4 },
              { -21185, 10, -4 },
              { 17039, 10, -4 },
              { -15361, 10, -4 },
              { 8939, 10, -4 },
              { 9168, 10, -4 },
              { 21257, 10, -4 },
              { 27385, 10, -4 },
              { 21113, 10, -4 },
              { 971, 10, -4 },
              { -11877, 10, -4 },
              { -26849, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                3,
                3,
                6,
                6,
                6,
                7,
                8,
                9,
                10,
                11,
                13,
                17,
                18,
                19
              },
              aid2 {
                7,
                15,
                17,
                20,
                7,
                8,
                9,
                10,
                13,
                12,
                11,
                12,
                15,
                18,
                19,
                20
              }
            }
          }
        }
      }
    },
    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 "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 442, 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 "2021.05.07"
        },
        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 "2021.05.07"
        },
        value ival 0
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 3
      },
      {
        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 "2021.05.07"
        },
        value binary '00000371C07038000000000000000000000000000001200000003040
0000000000000081C000001A00000000000C04A09802320E800004408802A8D288020208002420
000888014608C80D273284351E823B20A5C0150AA98788E6AC0E20000008000800004000001000
100000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "(4-methyl-2-oxo-chromen-7-yl) furan-2-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-furancarboxylic acid (4-methyl-2-oxo-1-benzopyran-7-yl)
 ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "(4-methyl-2-oxochromen-7-yl) furan-2-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "(4-methyl-2-oxochromen-7-yl) furan-2-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "(4-methyl-2-oxidanylidene-chromen-7-yl) furan-2-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "furan-2-carboxylic acid (2-keto-4-methyl-chromen-7-yl)
 ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C15H10O5/c1-9-7-14(16)20-13-8-10(4-5-11(9)13)19-1
5(17)12-3-2-6-18-12/h2-8H,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "WVAYNWNBGPUATF-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        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 "270.05282342"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C15H10O5"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "270.24"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)C3=CC=CO3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)C3=CC=CO3"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 657, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "270.05282342"
      }
    },
    count {
      heavy-atom 20,
      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
    }
  }
}