PC-Compound ::= {
  id {
    id cid 69689953
  },
  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
    },
    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,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      4,
      4,
      5,
      6,
      6,
      6,
      6,
      7,
      7,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      13,
      13,
      15,
      16,
      16,
      16
    },
    aid2 {
      7,
      24,
      12,
      16,
      8,
      14,
      28,
      14,
      7,
      8,
      17,
      18,
      14,
      19,
      9,
      10,
      11,
      12,
      20,
      13,
      21,
      15,
      15,
      22,
      23,
      25,
      26,
      27
    },
    order {
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 7,
      above 1,
      top 6,
      bottom 14,
      below 19,
      parity any,
      type tetrahedral
    }
  },
  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
      },
      conformers {
        {
          x {
            { 3732, 10, -3 },
            { 2, 10, 0 },
            { 2866, 10, -3 },
            { 54641, 10, -4 },
            { 63301, 10, -4 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 54641, 10, -4 },
            { 3732, 10, -3 },
            { 2, 10, 0 },
            { 48101, 10, -4 },
            { 52087, 10, -4 },
            { 45981, 10, -4 },
            { 23291, 10, -4 },
            { 5135, 10, -3 },
            { 5135, 10, -3 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 138, 10, -2 },
            { 2, 10, 0 },
            { 262, 10, -2 },
            { 6001, 10, -3 }
          },
          y {
            { 2345, 10, -3 },
            { -2655, 10, -3 },
            { 845, 10, -3 },
            { 3345, 10, -3 },
            { 1845, 10, -3 },
            { 845, 10, -3 },
            { 1845, 10, -3 },
            { 345, 10, -3 },
            { -655, 10, -3 },
            { -1155, 10, -3 },
            { -1155, 10, -3 },
            { -2155, 10, -3 },
            { -2155, 10, -3 },
            { 2345, 10, -3 },
            { -2655, 10, -3 },
            { -3655, 10, -3 },
            { 2624, 10, -4 },
            { 9527, 10, -4 },
            { 2465, 10, -3 },
            { -845, 10, -3 },
            { -845, 10, -3 },
            { -2465, 10, -3 },
            { -3275, 10, -3 },
            { 2965, 10, -3 },
            { -3655, 10, -3 },
            { -4275, 10, -3 },
            { -3655, 10, -3 },
            { 3655, 10, -3 }
          },
          style {
            annotation {
              wavy,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              7,
              9,
              9,
              10,
              11,
              12,
              13
            },
            aid2 {
              1,
              10,
              11,
              12,
              13,
              15,
              15
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2012.11.26"
      },
      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 { 263, 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 2
    },
    {
      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 5
    },
    {
      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 '00000371C0703800000000000000000000000000000000000000300000
000000000000010000001A00000800000C14A09802320E800006008802A0D20802020800242000
0888014608C80D363684351A80712024E01109A9878BC8B08E0000010000000000000002000000
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 "2-hydroxy-4-(3-methoxyphenyl)-4-oxo-butanoic acid"
    },
    {
      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 "2-hydroxy-4-(3-methoxyphenyl)-4-oxobutanoic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "2-hydroxy-4-(3-methoxyphenyl)-4-oxobutanoic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "4-(3-methoxyphenyl)-2-oxidanyl-4-oxidanylidene-butanoic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "2-hydroxy-4-keto-4-(3-methoxyphenyl)butyric acid"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C11H12O5/c1-16-8-4-2-3-7(5-8)9(12)6-10(13)11(14)15/
h2-5,10,13H,6H2,1H3,(H,14,15)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "BLBJSHFKBBVZBF-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.11.26"
      },
      value fval { 5, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 224068473, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C11H12O5"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 22420998, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "COC1=CC=CC(=C1)C(=O)CC(C(=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 "COC1=CC=CC(=C1)C(=O)CC(C(=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 { 838, 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 { 224068473, 10, -6 }
    }
  },
  count {
    heavy-atom 16,
    atom-chiral 1,
    atom-chiral-def 0,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}