PC-Compounds ::= {
  {
    id {
      id cid 1242618
    },
    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
      },
      element {
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        15,
        15,
        15,
        16,
        16,
        17,
        18,
        20,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        11,
        14,
        17,
        20,
        14,
        19,
        23,
        19,
        21,
        25,
        20,
        9,
        10,
        15,
        11,
        13,
        12,
        14,
        16,
        19,
        26,
        27,
        18,
        28,
        29,
        30,
        31,
        17,
        32,
        18,
        33,
        21,
        22,
        24,
        34,
        35,
        36,
        37,
        25,
        38,
        39
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        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,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39
        },
        conformers {
          {
            x {
              { 88435, 10, -4 },
              { 53134, 10, -4 },
              { 105756, 10, -4 },
              { 123076, 10, -4 },
              { 114416, 10, -4 },
              { 34807, 10, -4 },
              { 44416, 10, -4 },
              { 88435, 10, -4 },
              { 79775, 10, -4 },
              { 97096, 10, -4 },
              { 79775, 10, -4 },
              { 105756, 10, -4 },
              { 70836, 10, -4 },
              { 97096, 10, -4 },
              { 88435, 10, -4 },
              { 70836, 10, -4 },
              { 61775, 10, -4 },
              { 61775, 10, -4 },
              { 114416, 10, -4 },
              { 44455, 10, -4 },
              { 35814, 10, -4 },
              { 26663, 10, -4 },
              { 131737, 10, -4 },
              { 2, 10, 0 },
              { 25033, 10, -4 },
              { 109741, 10, -4 },
              { 101771, 10, -4 },
              { 70907, 10, -4 },
              { 94635, 10, -4 },
              { 88435, 10, -4 },
              { 82235, 10, -4 },
              { 70907, 10, -4 },
              { 56418, 10, -4 },
              { 2535, 10, -3 },
              { 128637, 10, -4 },
              { 137106, 10, -4 },
              { 134837, 10, -4 },
              { 13832, 10, -4 },
              { 22533, 10, -4 }
            },
            y {
              { -8813, 10, -4 },
              { -9054, 10, -4 },
              { -8813, 10, -4 },
              { 11187, 10, -4 },
              { -3813, 10, -4 },
              { -1907, 10, -3 },
              { 5912, 10, -4 },
              { 11187, 10, -4 },
              { 6187, 10, -4 },
              { 6187, 10, -4 },
              { -3813, 10, -4 },
              { 11187, 10, -4 },
              { 11534, 10, -4 },
              { -3813, 10, -4 },
              { 21187, 10, -4 },
              { -9159, 10, -4 },
              { -4021, 10, -4 },
              { 6395, 10, -4 },
              { 6187, 10, -4 },
              { -4088, 10, -4 },
              { -9121, 10, -4 },
              { -5089, 10, -4 },
              { 6187, 10, -4 },
              { -12546, 10, -4 },
              { -21187, 10, -4 },
              { 15937, 10, -4 },
              { 15937, 10, -4 },
              { 17733, 10, -4 },
              { 21187, 10, -4 },
              { 27387, 10, -4 },
              { 21187, 10, -4 },
              { -15359, 10, -4 },
              { 9516, 10, -4 },
              { 97, 10, -3 },
              { 818, 10, -4 },
              { 3087, 10, -4 },
              { 11556, 10, -4 },
              { -11922, 10, -4 },
              { -26861, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                6,
                6,
                8,
                8,
                9,
                9,
                10,
                11,
                13,
                16,
                17,
                21,
                22,
                24
              },
              aid2 {
                11,
                14,
                21,
                25,
                9,
                10,
                11,
                13,
                14,
                16,
                18,
                17,
                18,
                22,
                24,
                25
              }
            }
          }
        }
      }
    },
    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 { 594, 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 7
      },
      {
        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 6
      },
      {
        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 '00000371C07838000000000000000000000000000001200000003040
0000000000000081C000001A00000000000C04A09802320E800004408802A8D288020208002420
000888014608C80D273284351E823B20A5C0150AA987CBE6AC0E20000008000800004000001000
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 "[3-(2-methoxy-2-oxo-ethyl)-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
 [3-(2-methoxy-2-oxoethyl)-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 "[3-(2-methoxy-2-oxoethyl)-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 "[3-(2-methoxy-2-oxoethyl)-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 "[3-(2-methoxy-2-oxidanylidene-ethyl)-4-methyl-2-oxidanylid
ene-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-3-(2-keto-2-methoxy-ethyl)-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/C18H14O7/c1-10-12-6-5-11(24-18(21)14-4-3-7-23-14)
8-15(12)25-17(20)13(10)9-16(19)22-2/h3-8H,9H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "LAVPDZBAUFLVSF-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 24, 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 "342.07395278"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H14O7"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "342.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C(C(=O)OC2=C1C=CC(=C2)OC(=O)C3=CC=CO3)CC(=O)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C(C(=O)OC2=C1C=CC(=C2)OC(=O)C3=CC=CO3)CC(=O)OC"
      },
      {
        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 { 92, 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 "342.07395278"
      }
    },
    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
    }
  }
}