PC-Compound ::= {
  id {
    id cid 49819246
  },
  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
    },
    element {
      o,
      o,
      o,
      o,
      o,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      5,
      6,
      6,
      6,
      7,
      8,
      9,
      9,
      10,
      10,
      11,
      12,
      12,
      13,
      15,
      16,
      16,
      16
    },
    aid2 {
      7,
      14,
      8,
      15,
      11,
      21,
      14,
      15,
      7,
      8,
      9,
      10,
      12,
      13,
      17,
      11,
      18,
      13,
      14,
      19,
      20,
      16,
      22,
      23,
      24
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      double,
      single,
      single,
      single,
      double,
      double,
      single,
      double,
      single,
      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
      },
      conformers {
        {
          x {
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 72622, 10, -4 },
            { 2, 10, 0 },
            { 2, 10, 0 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 5492, 10, -3 },
            { 5492, 10, -3 },
            { 63981, 10, -4 },
            { 2866, 10, -3 },
            { 63981, 10, -4 },
            { 2866, 10, -3 },
            { 2866, 10, -3 },
            { 2866, 10, -3 },
            { 54848, 10, -4 },
            { 54848, 10, -4 },
            { 23291, 10, -4 },
            { 69338, 10, -4 },
            { 78003, 10, -4 },
            { 2246, 10, -3 },
            { 2866, 10, -3 },
            { 3486, 10, -3 }
          },
          y {
            { 22327, 10, -4 },
            { -7673, 10, -4 },
            { 22568, 10, -4 },
            { 22327, 10, -4 },
            { -7673, 10, -4 },
            { 7327, 10, -4 },
            { 17327, 10, -4 },
            { 2327, 10, -4 },
            { 198, 10, -3 },
            { 22673, 10, -4 },
            { 17535, 10, -4 },
            { 7327, 10, -4 },
            { 7119, 10, -4 },
            { 17327, 10, -4 },
            { -12673, 10, -4 },
            { -22673, 10, -4 },
            { -422, 10, -3 },
            { 28873, 10, -4 },
            { 4227, 10, -4 },
            { 3998, 10, -4 },
            { 19489, 10, -4 },
            { -22673, 10, -4 },
            { -28873, 10, -4 },
            { -22673, 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 {
              7,
              14,
              7,
              8,
              9,
              10,
              12,
              13,
              11,
              13,
              14
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2010.09.21"
      },
      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 { 346, 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 5
    },
    {
      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 1
    },
    {
      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 2
    },
    {
      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
0888000608C80C272286311A827A20A5C01508B90780E02C0E2000000800080000400000100010
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 "(7-hydroxy-2-oxo-chromen-4-yl) acetate"
    },
    {
      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 "acetic acid (7-hydroxy-2-oxo-1-benzopyran-4-yl) ester"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(7-hydroxy-2-oxochromen-4-yl) acetate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "(7-oxidanyl-2-oxidanylidene-chromen-4-yl) ethanoate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "acetic acid (7-hydroxy-2-keto-chromen-4-yl) ester"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C11H8O5/c1-6(12)15-10-5-11(14)16-9-4-7(13)2-3-8(9)1
0/h2-5,13H,1H3"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "BORCSKUWCUGYMV-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 { 1, 10, 0 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 220037173, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C11H8O5"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 22017822, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC(=O)OC1=CC(=O)OC2=C1C=CC(=C2)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC(=O)OC1=CC(=O)OC2=C1C=CC(=C2)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 { 728, 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 { 220037173, 10, -6 }
    }
  },
  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 1,
    tautomers 5
  }
}