PC-Compound ::= {
  id {
    id cid 3549018
  },
  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,
      31
    },
    element {
      br,
      o,
      o,
      o,
      o,
      n,
      n,
      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,
      3,
      4,
      4,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      10,
      10,
      10,
      12,
      12,
      13,
      13,
      15,
      16,
      16,
      17,
      17,
      18,
      18,
      19,
      20,
      20,
      20
    },
    aid2 {
      15,
      9,
      11,
      14,
      20,
      14,
      9,
      10,
      11,
      8,
      11,
      23,
      9,
      12,
      14,
      21,
      22,
      13,
      24,
      15,
      16,
      17,
      18,
      25,
      19,
      26,
      19,
      27,
      28,
      29,
      30,
      31
    },
    order {
      single,
      double,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 8,
      ltop 7,
      lbottom 9,
      right 12,
      rtop 13,
      rbottom 24,
      parity any,
      type planar
    }
  },
  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,
        31
      },
      conformers {
        {
          x {
            { 2, 10, 0 },
            { 39595, 10, -4 },
            { 71753, 10, -4 },
            { 74888, 10, -4 },
            { 76698, 10, -4 },
            { 56808, 10, -4 },
            { 55116, 10, -4 },
            { 45981, 10, -4 },
            { 47026, 10, -4 },
            { 60875, 10, -4 },
            { 61808, 10, -4 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 7082, 10, -3 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 84833, 10, -4 },
            { 61307, 10, -4 },
            { 54859, 10, -4 },
            { 56405, 10, -4 },
            { 31951, 10, -4 },
            { 5135, 10, -3 },
            { 23291, 10, -4 },
            { 5135, 10, -3 },
            { 3732, 10, -3 },
            { 85481, 10, -4 },
            { 90999, 10, -4 },
            { 84185, 10, -4 }
          },
          y {
            { -13693, 10, -4 },
            { 17944, 10, -4 },
            { 3626, 10, -4 },
            { 32648, 10, -4 },
            { 15422, 10, -4 },
            { 13331, 10, -4 },
            { -276, 10, -3 },
            { 1307, 10, -4 },
            { 11252, 10, -4 },
            { 22467, 10, -4 },
            { 4671, 10, -4 },
            { -3693, 10, -4 },
            { -13693, 10, -4 },
            { 23512, 10, -4 },
            { -18693, 10, -4 },
            { -18693, 10, -4 },
            { -28693, 10, -4 },
            { -28693, 10, -4 },
            { -33693, 10, -4 },
            { 33693, 10, -4 },
            { 28652, 10, -4 },
            { 23967, 10, -4 },
            { -8825, 10, -4 },
            { -593, 10, -4 },
            { -15593, 10, -4 },
            { -31793, 10, -4 },
            { -31793, 10, -4 },
            { -39893, 10, -4 },
            { 27527, 10, -4 },
            { 34341, 10, -4 },
            { 39859, 10, -4 }
          },
          style {
            annotation {
              crossed,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              8,
              13,
              13,
              15,
              16,
              17,
              18
            },
            aid2 {
              12,
              15,
              16,
              17,
              18,
              19,
              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 { 463, 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 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 4
    },
    {
      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 '00000371C0733800001000000000000000000000000160000000300000
000000000000010000001E0050000001AC08C19806330883C00400880225D25800820000200204
0888008800E88A6022801130912000288722988B970080000E0000000000008000000000000001
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 "methyl
 2-[4-[(2-bromophenyl)methylene]-2,5-dioxo-imidazolidin-1-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 "2-[4-[(2-bromophenyl)methylidene]-2,5-dioxo-1-imidazolidinyl
]acetic acid methyl ester"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "methyl
 2-[4-[(2-bromophenyl)methylidene]-2,5-dioxoimidazolidin-1-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 "methyl
 2-[4-[(2-bromophenyl)methylidene]-2,5-bis(oxidanylidene)imidazolidin-1-yl]eth
anoate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-[4-(2-bromobenzylidene)-2,5-diketo-imidazolidin-1-yl]aceti
c acid methyl 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/C13H11BrN2O4/c1-20-11(17)7-16-12(18)10(15-13(16)19)
6-8-4-2-3-5-9(8)14/h2-6H,7H2,1H3,(H,15,19)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "WOZIJCWMQNIGLS-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 { 19, 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 { 337990219, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C13H11BrN2O4"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 33914144, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "COC(=O)CN1C(=O)C(=CC2=CC=CC=C2Br)NC1=O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "COC(=O)CN1C(=O)C(=CC2=CC=CC=C2Br)NC1=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 { 757, 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 { 337990219, 10, -6 }
    }
  },
  count {
    heavy-atom 20,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 1,
    bond-chiral-def 0,
    bond-chiral-undef 1,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}