PC-Compounds ::= {
  {
    id {
      id cid 128913
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20
      },
      element {
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        8,
        9,
        10,
        10,
        11,
        12,
        13,
        13,
        14
      },
      aid2 {
        6,
        12,
        7,
        14,
        11,
        6,
        8,
        10,
        7,
        8,
        11,
        9,
        9,
        15,
        16,
        12,
        17,
        13,
        18,
        14,
        19,
        20
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 64783, 10, -4 },
              { 29061, 10, -4 },
              { 29176, 10, -4 },
              { 55321, 10, -4 },
              { 38, 10, -1 },
              { 55321, 10, -4 },
              { 38, 10, -1 },
              { 4666, 10, -3 },
              { 4666, 10, -3 },
              { 64783, 10, -4 },
              { 29061, 10, -4 },
              { 70619, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 4666, 10, -3 },
              { 4666, 10, -3 },
              { 66709, 10, -4 },
              { 76819, 10, -4 },
              { 14643, 10, -4 },
              { 14643, 10, -4 }
            },
            y {
              { -13047, 10, -4 },
              { -15346, 10, -4 },
              { 15346, 10, -4 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { -1, 10, 0 },
              { -1, 10, 0 },
              { 5, 10, -1 },
              { -15, 10, -1 },
              { 3048, 10, -4 },
              { 5347, 10, -4 },
              { -5, 10, -1 },
              { 208, 10, -4 },
              { -10208, 10, -4 },
              { 112, 10, -2 },
              { -212, 10, -2 },
              { 8941, 10, -4 },
              { -5, 10, -1 },
              { 3329, 10, -4 },
              { -13328, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                2,
                2,
                4,
                4,
                4,
                5,
                5,
                5,
                6,
                7,
                10,
                11,
                13
              },
              aid2 {
                6,
                12,
                7,
                14,
                6,
                8,
                10,
                7,
                8,
                11,
                9,
                9,
                12,
                13,
                14
              }
            }
          }
        }
      }
    },
    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 { 284, 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 3
      },
      {
        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 0
      },
      {
        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 '00000371807030000000000000000000000000000001200000003040
0000000000004881F000001A00000000000C04A098023006C00004408802A85280000208002420
000888010608C80C273684351A823960A5E01508A98788EEFCEE20000208000800004000041000
100000000000000000'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 "furo[3,2-g]chromen-5-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 "5-furo[3,2-g][1]benzopyranone"
      },
      {
        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 "furo[3,2-g]chromen-5-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 "furo[3,2-g]chromen-5-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 "furo[3,2-g]chromen-5-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 "furo[3,2-g]chromen-5-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/C11H6O3/c12-9-2-4-14-11-6-10-7(1-3-13-10)5-8(9)11
/h1-6H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "QBCCGEPNFFWJOU-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 { 19, 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 "186.031694049"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C11H6O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "186.16"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=COC2=CC3=C(C=C21)C(=O)C=CO3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=COC2=CC3=C(C=C21)C(=O)C=CO3"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 394, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "186.031694049"
      }
    },
    count {
      heavy-atom 14,
      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
    }
  }
}