PC-Compound ::= {
  id {
    id cid 6032400
  },
  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
    },
    element {
      br,
      s,
      s,
      o,
      o,
      n,
      n,
      n,
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      2,
      2,
      3,
      3,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      16,
      17,
      17,
      17,
      18,
      19,
      19,
      20,
      20,
      21,
      22,
      23,
      23,
      24,
      24,
      25
    },
    aid2 {
      26,
      4,
      5,
      8,
      11,
      21,
      22,
      9,
      12,
      32,
      18,
      21,
      38,
      39,
      25,
      27,
      13,
      14,
      15,
      16,
      15,
      28,
      16,
      29,
      30,
      31,
      18,
      19,
      20,
      22,
      23,
      33,
      24,
      34,
      25,
      35,
      26,
      36,
      26,
      37,
      27
    },
    order {
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      triple,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 9,
      ltop -1,
      lbottom 6,
      right 25,
      rtop 27,
      rbottom 21,
      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
      },
      conformers {
        {
          x {
            { 101588, 10, -4 },
            { 45981, 10, -4 },
            { 47026, 10, -4 },
            { 55981, 10, -4 },
            { 35981, 10, -4 },
            { 45981, 10, -4 },
            { 55116, 10, -4 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 2, 10, 0 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 54641, 10, -4 },
            { 3732, 10, -3 },
            { 54641, 10, -4 },
            { 71753, 10, -4 },
            { 61808, 10, -4 },
            { 77631, 10, -4 },
            { 7582, 10, -3 },
            { 45981, 10, -4 },
            { 56808, 10, -4 },
            { 87576, 10, -4 },
            { 85765, 10, -4 },
            { 3732, 10, -3 },
            { 91643, 10, -4 },
            { 2866, 10, -3 },
            { 31951, 10, -4 },
            { 6001, 10, -3 },
            { 31951, 10, -4 },
            { 6001, 10, -3 },
            { 5135, 10, -3 },
            { 75109, 10, -4 },
            { 72176, 10, -4 },
            { 59329, 10, -4 },
            { 9122, 10, -3 },
            { 88287, 10, -4 },
            { 5135, 10, -3 },
            { 40611, 10, -4 }
          },
          y {
            { -29721, 10, -4 },
            { 29462, 10, -4 },
            { -40483, 10, -4 },
            { 29462, 10, -4 },
            { 29462, 10, -4 },
            { -10538, 10, -4 },
            { -2647, 10, -3 },
            { 39462, 10, -4 },
            { -15538, 10, -4 },
            { -35538, 10, -4 },
            { 19462, 10, -4 },
            { -538, 10, -4 },
            { 14462, 10, -4 },
            { 14462, 10, -4 },
            { 4462, 10, -4 },
            { 4462, 10, -4 },
            { -32857, 10, -4 },
            { -33902, 10, -4 },
            { -40947, 10, -4 },
            { -23721, 10, -4 },
            { -30538, 10, -4 },
            { -42562, 10, -4 },
            { -39902, 10, -4 },
            { -22676, 10, -4 },
            { -25538, 10, -4 },
            { -30766, 10, -4 },
            { -30538, 10, -4 },
            { 17562, 10, -4 },
            { 17562, 10, -4 },
            { 1362, 10, -4 },
            { 1362, 10, -4 },
            { -13638, 10, -4 },
            { -46611, 10, -4 },
            { -18705, 10, -4 },
            { -48226, 10, -4 },
            { -44917, 10, -4 },
            { -17012, 10, -4 },
            { 42562, 10, -4 },
            { 42562, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              3,
              3,
              7,
              7,
              11,
              11,
              12,
              12,
              13,
              14,
              17,
              17,
              18,
              19,
              20,
              23,
              24
            },
            aid2 {
              21,
              22,
              18,
              21,
              13,
              14,
              15,
              16,
              15,
              16,
              19,
              20,
              22,
              23,
              24,
              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 "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value fval { 686, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 8
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 2
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 5
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value binary '00000371C07BB000601000000000000000000000000160000000306000
00000000000001D000001C0458400001AC08855E00B0C1926A100AB40724624470D2F4B0610A3C
18883C3064B808A0A2A09191842008609800A8CA171080800E0204000000000000040800000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "(2Z)-4-(4-bromophenyl)-N-(4-sulfamoylanilino)thiazole-2-carb
oximidoyl cyanide"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "4-[(2Z)-2-[[4-(4-bromophenyl)-2-thiazolyl]-cyanomethylidene]
hydrazinyl]benzenesulfonamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "(2Z)-4-(4-bromophenyl)-N-(4-sulfamoylanilino)-1,3-thiazole-2
-carboximidoyl cyanide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "4-[(2Z)-2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]-cyano-methyl
idene]hydrazinyl]benzenesulfonamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "4-[(N'Z)-N
'-[[4-(4-bromophenyl)thiazol-2-yl]-cyano-methylene]hydrazino]benzenesulfonamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "InChI=1S/C17H12BrN5O2S2/c18-12-3-1-11(2-4-12)16-10-26-17(21-
16)15(9-19)23-22-13-5-7-14(8-6-13)27(20,24)25/h1-8,10,22H,(H2,20,24,25)/b23-15-"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "KKVJEJICFVOEDZ-HAHDFKILSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.05.21"
      },
      value fval { 45, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 460961579, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value sval "C17H12BrN5O2S2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 46234348, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "C1=CC(=CC=C1C2=CSC(=N2)C(=NNC3=CC=C(C=C3)S(=O)(=O)N)C#N)Br"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "C1=CC(=CC=C1C2=CSC(=N2)/C(=N\NC3=CC=C(C=C3)S(=O)(=O)N)/C#N)Br"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value fval { 158, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 460961579, 10, -6 }
    }
  },
  count {
    heavy-atom 27,
    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 1
  }
}