PC-Compounds ::= {
  {
    id {
      id cid 71446316
    },
    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,
        o,
        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,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14
      },
      aid2 {
        9,
        16,
        15,
        24,
        16,
        25,
        26,
        27,
        28,
        29,
        30,
        8,
        9,
        10,
        12,
        13,
        11,
        14,
        17,
        15,
        18,
        16,
        19,
        20,
        21,
        22,
        15,
        23
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 71719, 10, -4 },
              { 36417, 10, -4 },
              { 89039, 10, -4 },
              { 5369, 10, -4 },
              { 60038, 10, -4 },
              { 60038, 10, -4 },
              { 63058, 10, -4 },
              { 71719, 10, -4 },
              { 63058, 10, -4 },
              { 54119, 10, -4 },
              { 54119, 10, -4 },
              { 80379, 10, -4 },
              { 71719, 10, -4 },
              { 45058, 10, -4 },
              { 45058, 10, -4 },
              { 80379, 10, -4 },
              { 54191, 10, -4 },
              { 54191, 10, -4 },
              { 85748, 10, -4 },
              { 77919, 10, -4 },
              { 71719, 10, -4 },
              { 65519, 10, -4 },
              { 39701, 10, -4 },
              { 31036, 10, -4 },
              { 10739, 10, -4 },
              { 0, 10, 0 },
              { 65407, 10, -4 },
              { 54668, 10, -4 },
              { 65407, 10, -4 },
              { 54668, 10, -4 }
            },
            y {
              { 6546, 10, -4 },
              { 6305, 10, -4 },
              { 6546, 10, -4 },
              { 44208, 10, -4 },
              { 63044, 10, -4 },
              { 88415, 10, -4 },
              { 21546, 10, -4 },
              { 26546, 10, -4 },
              { 11546, 10, -4 },
              { 26893, 10, -4 },
              { 62, 10, -2 },
              { 21546, 10, -4 },
              { 36546, 10, -4 },
              { 21754, 10, -4 },
              { 11338, 10, -4 },
              { 11546, 10, -4 },
              { 33092, 10, -4 },
              { 0, 10, 0 },
              { 24646, 10, -4 },
              { 36546, 10, -4 },
              { 42746, 10, -4 },
              { 36546, 10, -4 },
              { 24875, 10, -4 },
              { 9384, 10, -4 },
              { 47308, 10, -4 },
              { 47308, 10, -4 },
              { 66144, 10, -4 },
              { 66144, 10, -4 },
              { 91515, 10, -4 },
              { 91515, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                7,
                7,
                7,
                8,
                9,
                10,
                11,
                12,
                14
              },
              aid2 {
                9,
                16,
                8,
                9,
                10,
                12,
                11,
                14,
                15,
                16,
                15
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 257, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 6
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 4
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 0
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371C07038000000000000000000000000000000000000003040
00000000000000810000001A00000800000C04809800320E80000600880220D208000208002020
000888000608C80C272286311A827A20A5C01508B90780E0AC0E20000008000800004000001000
100000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "7-hydroxy-4-methyl-chromen-2-one;trihydrate"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "7-hydroxy-4-methyl-1-benzopyran-2-one;trihydrate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "7-hydroxy-4-methylchromen-2-one;trihydrate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "7-hydroxy-4-methylchromen-2-one;trihydrate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-methyl-7-oxidanyl-chromen-2-one;trihydrate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "hymecromone;trihydrate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C10H8O3.3H2O/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9;;
;/h2-5,11H,1H3;3*1H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "KDTDONHAEGOQSI-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "230.07903816"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C10H14O6"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "230.21"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=CC(=O)OC2=C1C=CC(=C2)O.O.O.O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=CC(=O)OC2=C1C=CC(=C2)O.O.O.O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 495, 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 "230.07903816"
      }
    },
    count {
      heavy-atom 16,
      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 4,
      tautomers -1
    }
  }
}