PC-Compounds ::= {
  {
    id {
      id cid 877366
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        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,
        6,
        6,
        6,
        7,
        8,
        8,
        9,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18
      },
      aid2 {
        7,
        8,
        10,
        12,
        10,
        19,
        31,
        19,
        7,
        9,
        10,
        11,
        9,
        13,
        20,
        21,
        22,
        23,
        14,
        15,
        24,
        25,
        26,
        16,
        19,
        17,
        27,
        18,
        28,
        18,
        29,
        30
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 34945, 10, -4 },
              { 63092, 10, -4 },
              { 54432, 10, -4 },
              { 89073, 10, -4 },
              { 71753, 10, -4 },
              { 45772, 10, -4 },
              { 44727, 10, -4 },
              { 29945, 10, -4 },
              { 36636, 10, -4 },
              { 54432, 10, -4 },
              { 52158, 10, -4 },
              { 71753, 10, -4 },
              { 2, 10, 0 },
              { 80413, 10, -4 },
              { 71753, 10, -4 },
              { 89073, 10, -4 },
              { 80413, 10, -4 },
              { 89073, 10, -4 },
              { 80413, 10, -4 },
              { 35348, 10, -4 },
              { 56307, 10, -4 },
              { 56766, 10, -4 },
              { 4801, 10, -3 },
              { 19352, 10, -4 },
              { 13834, 10, -4 },
              { 20648, 10, -4 },
              { 66383, 10, -4 },
              { 94443, 10, -4 },
              { 80413, 10, -4 },
              { 94443, 10, -4 },
              { 89073, 10, -4 }
            },
            y {
              { 11424, 10, -4 },
              { -6, 10, -2 },
              { -156, 10, -2 },
              { 144, 10, -2 },
              { 144, 10, -2 },
              { -6, 10, -2 },
              { 9345, 10, -4 },
              { 2764, 10, -4 },
              { -4667, 10, -4 },
              { -56, 10, -2 },
              { 16036, 10, -4 },
              { -56, 10, -2 },
              { 1719, 10, -4 },
              { -6, 10, -2 },
              { -156, 10, -2 },
              { -56, 10, -2 },
              { -206, 10, -2 },
              { -156, 10, -2 },
              { 94, 10, -2 },
              { -10732, 10, -4 },
              { 11429, 10, -4 },
              { 20185, 10, -4 },
              { 20644, 10, -4 },
              { 7885, 10, -4 },
              { 1071, 10, -4 },
              { -4447, 10, -4 },
              { -187, 10, -2 },
              { -25, 10, -2 },
              { -268, 10, -2 },
              { -187, 10, -2 },
              { 206, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                6,
                6,
                8,
                12,
                12,
                14,
                15,
                16,
                17
              },
              aid2 {
                7,
                8,
                7,
                9,
                9,
                14,
                15,
                16,
                17,
                18,
                18
              }
            }
          }
        }
      }
    },
    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 { 354, 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 1
      },
      {
        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 4
      },
      {
        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 '00000371C07038000000000000000000000000000001200000003000
0000000000000001C000001A00000800000C04809800320E800006408802A0D208000208002420
000888010608C80C27368C351A827B60A5E01108B987CBC8208E00000000000800000000000000
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 "2-(2,5-dimethylfuran-3-carbonyl)oxybenzoic acid"
      },
      {
        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-[(2,5-dimethyl-3-furanyl)-oxomethoxy]benzoic acid"
      },
      {
        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 "2-(2,5-dimethylfuran-3-carbonyl)oxybenzoic acid"
      },
      {
        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 "2-(2,5-dimethylfuran-3-carbonyl)oxybenzoic acid"
      },
      {
        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 "2-(2,5-dimethylfuran-3-yl)carbonyloxybenzoic acid"
      },
      {
        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 "2-(2,5-dimethyl-3-furoyl)oxybenzoic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C14H12O5/c1-8-7-11(9(2)18-8)14(17)19-12-6-4-3-5-1
0(12)13(15)16/h3-7H,1-2H3,(H,15,16)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "BMKCLZOCRZROOA-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 { 27, 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 "260.06847348"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C14H12O5"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "260.24"
      },
      {
        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(=C(O1)C)C(=O)OC2=CC=CC=C2C(=O)O"
      },
      {
        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(=C(O1)C)C(=O)OC2=CC=CC=C2C(=O)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 767, 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 "260.06847348"
      }
    },
    count {
      heavy-atom 19,
      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
    }
  }
}