PC-Compound ::= {
  id {
    id cid 23721629
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      18,
      19,
      20
    },
    element {
      na,
      o,
      o,
      o,
      o,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    },
    charge {
      {
        aid 1,
        value 1
      },
      {
        aid 6,
        value -1
      }
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      4,
      5,
      6,
      6,
      6,
      7,
      9,
      10,
      10,
      11,
      12,
      12,
      12,
      13,
      13,
      13
    },
    aid2 {
      6,
      8,
      11,
      7,
      8,
      9,
      7,
      8,
      9,
      10,
      12,
      11,
      14,
      13,
      15,
      16,
      17,
      18,
      19,
      20
    },
    order {
      ionic,
      single,
      single,
      double,
      double,
      double,
      single,
      single,
      single,
      single,
      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
      },
      conformers {
        {
          x {
            { 3232, 10, -3 },
            { 45981, 10, -4 },
            { 2, 10, 0 },
            { 54641, 10, -4 },
            { 5232, 10, -3 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 4232, 10, -3 },
            { 2866, 10, -3 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 23291, 10, -4 },
            { 4269, 10, -3 },
            { 3422, 10, -3 },
            { 31951, 10, -4 },
            { 3112, 10, -3 },
            { 3732, 10, -3 },
            { 4352, 10, -3 }
          },
          y {
            { 15, 10, -1 },
            { -866, 10, -3 },
            { 634, 10, -3 },
            { 634, 10, -3 },
            { 15, 10, -1 },
            { 634, 10, -3 },
            { 134, 10, -3 },
            { 134, 10, -3 },
            { 15, 10, -1 },
            { -866, 10, -3 },
            { -1366, 10, -3 },
            { 2366, 10, -3 },
            { -2366, 10, -3 },
            { -1176, 10, -3 },
            { 2676, 10, -3 },
            { 2903, 10, -3 },
            { 2056, 10, -3 },
            { -2366, 10, -3 },
            { -2986, 10, -3 },
            { -2366, 10, -3 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              2,
              2,
              6,
              6,
              7,
              10
            },
            aid2 {
              8,
              11,
              7,
              8,
              10,
              11
            }
          }
        }
      }
    }
  },
  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 { 293, 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 0
    },
    {
      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 1
    },
    {
      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 '0000037180703820000000000000000000000000000000000000200000
000000000000000000001A00000000000C048080000208000004008800A0D20800000800202000
00080100004800001608010002000004A0000801020000000A0000000000000000000000000000
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 "sodium;3-acetyl-6-methyl-pyran-3-ide-2,4-dione"
    },
    {
      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 "sodium;3-acetyl-6-methylpyran-3-ide-2,4-dione"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "sodium;3-acetyl-6-methylpyran-3-ide-2,4-dione"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "sodium;3-ethanoyl-6-methyl-pyran-3-ide-2,4-dione"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "sodium;3-acetyl-6-methyl-pyran-3-ide-2,4-quinone"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C8H7O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3H,1-2H3;
/q-1;+1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "YIOCQGHBBNGBND-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 { 190024203, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C8H7NaO4"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 190128549, 10, -6 }
    },
    {
      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)[C-](C(=O)O1)C(=O)C.[Na+]"
    },
    {
      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)[C-](C(=O)O1)C(=O)C.[Na+]"
    },
    {
      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 { 604, 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 { 190024203, 10, -6 }
    }
  },
  count {
    heavy-atom 13,
    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 6
  }
}