PC-Compound ::= {
  id {
    id cid 766656
  },
  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,
      29,
      30
    },
    element {
      br,
      o,
      o,
      o,
      o,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      3,
      4,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      9,
      9,
      10,
      10,
      11,
      12,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      17,
      17,
      18,
      18
    },
    aid2 {
      19,
      13,
      16,
      15,
      19,
      8,
      16,
      8,
      9,
      10,
      11,
      12,
      14,
      13,
      11,
      20,
      12,
      21,
      22,
      23,
      24,
      25,
      26,
      27,
      28,
      16,
      17,
      18,
      29,
      19,
      30
    },
    order {
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      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,
        26,
        27,
        28,
        29,
        30
      },
      conformers {
        {
          x {
            { 56859, 10, -4 },
            { 3732, 10, -3 },
            { 54071, 10, -4 },
            { 2, 10, 0 },
            { 54641, 10, -4 },
            { 2866, 10, -3 },
            { 2866, 10, -3 },
            { 2866, 10, -3 },
            { 2, 10, 0 },
            { 3732, 10, -3 },
            { 2, 10, 0 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 37891, 10, -4 },
            { 40981, 10, -4 },
            { 50981, 10, -4 },
            { 14631, 10, -4 },
            { 4269, 10, -3 },
            { 14631, 10, -4 },
            { 4269, 10, -3 },
            { 39441, 10, -4 },
            { 43426, 10, -4 },
            { 2246, 10, -3 },
            { 2866, 10, -3 },
            { 3486, 10, -3 },
            { 31994, 10, -4 },
            { 37336, 10, -4 }
          },
          y {
            { 46739, 10, -4 },
            { 8261, 10, -4 },
            { 29139, 10, -4 },
            { -1739, 10, -4 },
            { 8261, 10, -4 },
            { -16739, 10, -4 },
            { -36739, 10, -4 },
            { -6739, 10, -4 },
            { -21739, 10, -4 },
            { -21739, 10, -4 },
            { -31739, 10, -4 },
            { -31739, 10, -4 },
            { -1739, 10, -4 },
            { -46739, 10, -4 },
            { 23261, 10, -4 },
            { 13261, 10, -4 },
            { 29139, 10, -4 },
            { 38649, 10, -4 },
            { 38649, 10, -4 },
            { -18639, 10, -4 },
            { -18639, 10, -4 },
            { -34839, 10, -4 },
            { -34839, 10, -4 },
            { -7565, 10, -4 },
            { -663, 10, -4 },
            { -46739, 10, -4 },
            { -52939, 10, -4 },
            { -46739, 10, -4 },
            { 27223, 10, -4 },
            { 43665, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              3,
              3,
              6,
              6,
              7,
              7,
              9,
              10,
              15,
              17,
              18
            },
            aid2 {
              15,
              19,
              9,
              10,
              11,
              12,
              11,
              12,
              17,
              18,
              19
            }
          }
        }
      }
    }
  },
  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 { 336, 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 0
    },
    {
      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 5
    },
    {
      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 '00000371C0703800001000000000000000000000000120000000300000
00000000000001C000001A00400000012C04A09802320C800004408802A0D20802020800242004
0888014608E80D263284351E823920A4C0110AAB9788EEE88E4000000000000000800000000000
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 "[2-oxo-2-(p-tolyl)ethyl] 5-bromofuran-2-carboxylate"
    },
    {
      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 "5-bromo-2-furancarboxylic acid
 [2-(4-methylphenyl)-2-oxoethyl] ester"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "[2-(4-methylphenyl)-2-oxoethyl] 5-bromofuran-2-carboxylate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "[2-(4-methylphenyl)-2-oxidanylidene-ethyl]
 5-bromanylfuran-2-carboxylate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "5-bromofuran-2-carboxylic acid [2-keto-2-(p-tolyl)ethyl]
 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/C14H11BrO4/c1-9-2-4-10(5-3-9)11(16)8-18-14(17)12-6-
7-13(15)19-12/h2-7H,8H2,1H3"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "OVICZZFIZJEIRM-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 { 4, 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 { 321984071, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C14H11BrO4"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 32313874, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC1=CC=C(C=C1)C(=O)COC(=O)C2=CC=C(O2)Br"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC1=CC=C(C=C1)C(=O)COC(=O)C2=CC=C(O2)Br"
    },
    {
      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 { 565, 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 { 321984071, 10, -6 }
    }
  },
  count {
    heavy-atom 19,
    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 7
  }
}