PC-Compound ::= {
  id {
    id cid 5715311
  },
  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
    },
    element {
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      14,
      14,
      14
    },
    aid2 {
      8,
      15,
      9,
      22,
      13,
      23,
      15,
      24,
      25,
      7,
      8,
      9,
      11,
      14,
      10,
      12,
      13,
      16,
      15,
      17,
      13,
      18,
      19,
      20,
      21
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { 3492, 10, -3 },
            { 1732, 10, -3 },
            { 0, 10, 0 },
            { 52622, 10, -4 },
            { 26311, 10, -4 },
            { 25981, 10, -4 },
            { 3492, 10, -3 },
            { 25981, 10, -4 },
            { 1732, 10, -3 },
            { 1732, 10, -3 },
            { 43981, 10, -4 },
            { 866, 10, -3 },
            { 866, 10, -3 },
            { 34804, 10, -4 },
            { 43981, 10, -4 },
            { 1732, 10, -3 },
            { 49338, 10, -4 },
            { 3291, 10, -4 },
            { 28605, 10, -4 },
            { 34733, 10, -4 },
            { 41004, 10, -4 },
            { 11951, 10, -4 },
            { 0, 10, 0 },
            { 3168, 10, -3 },
            { 20942, 10, -4 }
          },
          y {
            { 36892, 10, -4 },
            { 6546, 10, -4 },
            { 36546, 10, -4 },
            { 36787, 10, -4 },
            { 63023, 10, -4 },
            { 21546, 10, -4 },
            { 16199, 10, -4 },
            { 31546, 10, -4 },
            { 16546, 10, -4 },
            { 36546, 10, -4 },
            { 21337, 10, -4 },
            { 21546, 10, -4 },
            { 31546, 10, -4 },
            { 62, 10, -2 },
            { 31754, 10, -4 },
            { 42745, 10, -4 },
            { 18217, 10, -4 },
            { 18446, 10, -4 },
            { 6271, 10, -4 },
            { 0, 10, 0 },
            { 6128, 10, -4 },
            { 3446, 10, -4 },
            { 42745, 10, -4 },
            { 66123, 10, -4 },
            { 66123, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              1,
              1,
              6,
              6,
              6,
              7,
              8,
              9,
              10,
              11,
              12
            },
            aid2 {
              8,
              15,
              7,
              8,
              9,
              11,
              10,
              12,
              13,
              15,
              13
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2010.01.29"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 284, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 5
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 3
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 0
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value binary '00000371C0703800000000000000000000000000000000000000304000
000000000000810000001A00000800000C04809800320E80000600880220D20800020800202000
0088000608C80C272286311A827A20A5C01508B90780E0AC0E2000000800080000400000100010
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "5,7-dihydroxy-4-methyl-chromen-2-one;hydrate"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "5,7-dihydroxy-4-methyl-1-benzopyran-2-one;hydrate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "5,7-dihydroxy-4-methylchromen-2-one;hydrate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "4-methyl-5,7-bis(oxidanyl)chromen-2-one;hydrate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "5,7-dihydroxy-4-methyl-coumarin;hydrate"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C10H8O4.H2O/c1-5-2-9(13)14-8-4-6(11)3-7(12)10(5)8;/
h2-4,11-12H,1H3;1H2"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "AQTDJADBJOGPHB-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 210052823, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C10H10O5"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 2101834, 10, -4 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CC1=CC(=O)OC2=CC(=CC(=C12)O)O.O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CC1=CC(=O)OC2=CC(=CC(=C12)O)O.O"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 678, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 210052823, 10, -6 }
    }
  },
  count {
    heavy-atom 15,
    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 2,
    tautomers 33
  }
}