PC-Compound ::= {
  id {
    id cid 5428529
  },
  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,
      c,
      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,
      5,
      6,
      6,
      7,
      7,
      7,
      8,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      12,
      13,
      13
    },
    aid2 {
      8,
      15,
      9,
      24,
      14,
      25,
      15,
      6,
      8,
      9,
      7,
      10,
      12,
      16,
      17,
      11,
      13,
      15,
      18,
      14,
      19,
      20,
      21,
      22,
      14,
      23
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      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 {
            { 5492, 10, -3 },
            { 3732, 10, -3 },
            { 2, 10, 0 },
            { 72622, 10, -4 },
            { 45981, 10, -4 },
            { 5492, 10, -3 },
            { 54804, 10, -4 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 63981, 10, -4 },
            { 3732, 10, -3 },
            { 63406, 10, -4 },
            { 2866, 10, -3 },
            { 2866, 10, -3 },
            { 63981, 10, -4 },
            { 48712, 10, -4 },
            { 52617, 10, -4 },
            { 69338, 10, -4 },
            { 3732, 10, -3 },
            { 60244, 10, -4 },
            { 6874, 10, -3 },
            { 66568, 10, -4 },
            { 23291, 10, -4 },
            { 31951, 10, -4 },
            { 2, 10, 0 }
          },
          y {
            { 1497, 10, -3 },
            { -15377, 10, -4 },
            { 14623, 10, -4 },
            { 14864, 10, -4 },
            { -377, 10, -4 },
            { -5724, 10, -4 },
            { -15723, 10, -4 },
            { 9623, 10, -4 },
            { -5377, 10, -4 },
            { -585, 10, -4 },
            { 14623, 10, -4 },
            { -20823, 10, -4 },
            { -377, 10, -4 },
            { 9623, 10, -4 },
            { 9831, 10, -4 },
            { -14576, 10, -4 },
            { -21524, 10, -4 },
            { -3706, 10, -4 },
            { 20823, 10, -4 },
            { -26156, 10, -4 },
            { -23985, 10, -4 },
            { -1549, 10, -3 },
            { -3477, 10, -4 },
            { -18477, 10, -4 },
            { 20823, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              1,
              1,
              5,
              5,
              5,
              6,
              8,
              9,
              10,
              11,
              13
            },
            aid2 {
              8,
              15,
              6,
              8,
              9,
              10,
              11,
              13,
              15,
              14,
              14
            }
          }
        }
      }
    }
  },
  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 "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 297, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 4
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 2
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 1
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value binary '00000371C0703800000000000000000000000000000000000000304000
000000000000810000001A00000800000C04809800320E80000600880220D20800020800202000
0088000608C80C272286311A827A20A5C01508B90780E0AC0E2000000800080000400000100010
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "4-ethyl-5,7-dihydroxy-chromen-2-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "4-ethyl-5,7-dihydroxy-1-benzopyran-2-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "4-ethyl-5,7-dihydroxychromen-2-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "4-ethyl-5,7-bis(oxidanyl)chromen-2-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "4-ethyl-5,7-dihydroxy-coumarin"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C11H10O4/c1-2-6-3-10(14)15-9-5-7(12)4-8(13)11(6)9/h
3-5,12-13H,2H2,1H3"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "YSXZYOIJQXZLGI-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 15, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 206057909, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C11H10O4"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 2061947, 10, -4 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CCC1=CC(=O)OC2=CC(=CC(=C12)O)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CCC1=CC(=O)OC2=CC(=CC(=C12)O)O"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 668, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 206057909, 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 1,
    tautomers 33
  }
}