PC-Compound ::= {
  id {
    id cid 5438097
  },
  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,
      32,
      33,
      34,
      35,
      36,
      37,
      38,
      39,
      40,
      41
    },
    element {
      br,
      o,
      o,
      o,
      n,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      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,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      13,
      13,
      14,
      14,
      15,
      15,
      17,
      18,
      18,
      18,
      19,
      19,
      19,
      21,
      21,
      22,
      22,
      23,
      23,
      24,
      24,
      25,
      25,
      26
    },
    aid2 {
      16,
      12,
      17,
      20,
      9,
      12,
      17,
      7,
      11,
      20,
      35,
      20,
      21,
      36,
      10,
      14,
      11,
      13,
      12,
      15,
      27,
      16,
      28,
      16,
      18,
      19,
      29,
      30,
      31,
      32,
      33,
      34,
      22,
      23,
      24,
      37,
      25,
      38,
      26,
      39,
      26,
      40,
      41
    },
    order {
      single,
      double,
      double,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 6,
      ltop -1,
      lbottom 7,
      right 11,
      rtop 12,
      rbottom 10,
      parity opposite,
      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,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41
      },
      conformers {
        {
          x {
            { 2, 10, 0 },
            { 71279, 10, -4 },
            { 51871, 10, -4 },
            { 64763, 10, -4 },
            { 55443, 10, -4 },
            { 5855, 10, -3 },
            { 51871, 10, -4 },
            { 48299, 10, -4 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 55443, 10, -4 },
            { 61279, 10, -4 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 2866, 10, -3 },
            { 5855, 10, -3 },
            { 2, 10, 0 },
            { 68335, 10, -4 },
            { 54978, 10, -4 },
            { 51406, 10, -4 },
            { 44727, 10, -4 },
            { 61191, 10, -4 },
            { 47834, 10, -4 },
            { 64298, 10, -4 },
            { 57619, 10, -4 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 169, 10, -2 },
            { 14631, 10, -4 },
            { 231, 10, -2 },
            { 69613, 10, -4 },
            { 74401, 10, -4 },
            { 67056, 10, -4 },
            { 45804, 10, -4 },
            { 42233, 10, -4 },
            { 38661, 10, -4 },
            { 65332, 10, -4 },
            { 43694, 10, -4 },
            { 70364, 10, -4 },
            { 59545, 10, -4 }
          },
          y {
            { 32732, 10, -4 },
            { 22732, 10, -4 },
            { 47728, 10, -4 },
            { -13831, 10, -4 },
            { 30779, 10, -4 },
            { 5179, 10, -4 },
            { -2264, 10, -4 },
            { -19212, 10, -4 },
            { 27732, 10, -4 },
            { 17732, 10, -4 },
            { 14685, 10, -4 },
            { 22732, 10, -4 },
            { 12732, 10, -4 },
            { 32732, 10, -4 },
            { 17732, 10, -4 },
            { 27732, 10, -4 },
            { 40284, 10, -4 },
            { 12732, 10, -4 },
            { 42347, 10, -4 },
            { -11769, 10, -4 },
            { -28717, 10, -4 },
            { -3616, 10, -3 },
            { -30779, 10, -4 },
            { -45665, 10, -4 },
            { -40284, 10, -4 },
            { -47728, 10, -4 },
            { 6532, 10, -4 },
            { 38932, 10, -4 },
            { 18101, 10, -4 },
            { 9632, 10, -4 },
            { 7363, 10, -4 },
            { 3628, 10, -3 },
            { 43625, 10, -4 },
            { 48413, 10, -4 },
            { -985, 10, -4 },
            { -17933, 10, -4 },
            { -34882, 10, -4 },
            { -26165, 10, -4 },
            { -5028, 10, -3 },
            { -41563, 10, -4 },
            { -53621, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              9,
              9,
              10,
              13,
              14,
              15,
              21,
              21,
              22,
              23,
              24,
              25
            },
            aid2 {
              10,
              14,
              13,
              15,
              16,
              16,
              22,
              23,
              24,
              25,
              26,
              26
            }
          }
        }
      }
    }
  },
  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 "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 618, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 4
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 2
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 2
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value binary '00000371C07BB000001000000000000000000000000160000000306000
000000000058014000001E0058000001AC0881980033C083E20000A80325725000920000210204
0E88012064B88820B2C09591842008709C22C8CA371C88C08E0A00020001028000140004000205
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "1-[(E)-(1-acetyl-6-bromo-5-methyl-2-oxo-indolin-3-ylidene)am
ino]-3-phenyl-urea"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "1-[(E)-(1-acetyl-6-bromo-5-methyl-2-oxo-3-indolylidene)amino
]-3-phenylurea"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "1-[(E)-(1-acetyl-6-bromo-5-methyl-2-oxoindol-3-ylidene)amino
]-3-phenylurea"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "1-[(E)-(6-bromanyl-1-ethanoyl-5-methyl-2-oxidanylidene-indol
-3-ylidene)amino]-3-phenyl-urea"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "1-[(E)-(1-acetyl-6-bromo-2-keto-5-methyl-indolin-3-ylidene)a
mino]-3-phenyl-urea"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "InChI=1S/C18H15BrN4O3/c1-10-8-13-15(9-14(10)19)23(11(2)24)17
(25)16(13)21-22-18(26)20-12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,20,22,26)/b21-16+"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "JNRSRQAGTRQHIA-LTGZKZEYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { 35, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 414032752, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C18H15BrN4O3"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 4152407, 10, -4 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CC1=C(C=C2C(=C1)C(=NNC(=O)NC3=CC=CC=C3)C(=O)N2C(=O)C)Br"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CC1=C(C=C2C(=C1)/C(=N\NC(=O)NC3=CC=CC=C3)/C(=O)N2C(=O)C)Br"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 909, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 414032752, 10, -6 }
    }
  },
  count {
    heavy-atom 26,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 1,
    bond-chiral-def 1,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 7
  }
}