PC-Compound ::= {
  id {
    id cid 41684
  },
  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 {
      s,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    },
    charge {
      {
        aid 5,
        value -1
      },
      {
        aid 9,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      4,
      5,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      10,
      10,
      10,
      11,
      13,
      13,
      14,
      14,
      15,
      15,
      17,
      18,
      19,
      20,
      21,
      21,
      21
    },
    aid2 {
      16,
      18,
      11,
      20,
      12,
      20,
      9,
      9,
      12,
      16,
      24,
      16,
      19,
      18,
      11,
      12,
      13,
      14,
      15,
      22,
      17,
      23,
      17,
      25,
      26,
      19,
      27,
      21,
      28,
      29,
      30
    },
    order {
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      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 {
            { 71391, 10, -4 },
            { 3732, 10, -3 },
            { 45981, 10, -4 },
            { 2866, 10, -3 },
            { 70112, 10, -4 },
            { 84124, 10, -4 },
            { 63301, 10, -4 },
            { 55211, 10, -4 },
            { 74179, 10, -4 },
            { 54641, 10, -4 },
            { 45981, 10, -4 },
            { 54641, 10, -4 },
            { 63301, 10, -4 },
            { 45981, 10, -4 },
            { 63301, 10, -4 },
            { 63301, 10, -4 },
            { 54641, 10, -4 },
            { 68301, 10, -4 },
            { 58301, 10, -4 },
            { 2866, 10, -3 },
            { 2, 10, 0 },
            { 68671, 10, -4 },
            { 40611, 10, -4 },
            { 68671, 10, -4 },
            { 68671, 10, -4 },
            { 54641, 10, -4 },
            { 54657, 10, -4 },
            { 231, 10, -2 },
            { 14631, 10, -4 },
            { 169, 10, -2 }
          },
          y {
            { 12071, 10, -4 },
            { -18807, 10, -4 },
            { -3807, 10, -4 },
            { -33807, 10, -4 },
            { 38807, 10, -4 },
            { 28626, 10, -4 },
            { -3807, 10, -4 },
            { 12071, 10, -4 },
            { 29672, 10, -4 },
            { -18807, 10, -4 },
            { -23807, 10, -4 },
            { -8807, 10, -4 },
            { -23807, 10, -4 },
            { -33807, 10, -4 },
            { -33807, 10, -4 },
            { 6193, 10, -4 },
            { -38807, 10, -4 },
            { 21581, 10, -4 },
            { 21581, 10, -4 },
            { -23807, 10, -4 },
            { -18807, 10, -4 },
            { -20707, 10, -4 },
            { -36907, 10, -4 },
            { -6907, 10, -4 },
            { -36907, 10, -4 },
            { -45007, 10, -4 },
            { 26597, 10, -4 },
            { -13438, 10, -4 },
            { -15707, 10, -4 },
            { -24176, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              1,
              1,
              8,
              8,
              10,
              10,
              11,
              13,
              14,
              15,
              18
            },
            aid2 {
              16,
              18,
              16,
              19,
              11,
              13,
              14,
              15,
              17,
              17,
              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 "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value fval { 428, 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 7
    },
    {
      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 1
    },
    {
      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 4
    },
    {
      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 '00000371C0733800400000000000000000000000000160000000300000
00000000000001C000001E04140000000C04C1DA043F9F92D85408AD0231F77F0082F8A9753A39
69C80D0E3CCA8C663684BD1B963B68EEE19308A9A798C8208E0000000000080000000000000010
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 "[2-[(5-nitrothiazol-2-yl)carbamoyl]phenyl] acetate"
    },
    {
      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 "acetic acid
 [2-[[(5-nitro-2-thiazolyl)amino]-oxomethyl]phenyl] ester"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] ethanoate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "acetic acid [2-[(5-nitrothiazol-2-yl)carbamoyl]phenyl] ester"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "InChI=1S/C12H9N3O5S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-
6-10(21-12)15(18)19/h2-6H,1H3,(H,13,14,17)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "YQNQNVDNTFHQSW-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.05.21"
      },
      value fval { 2, 10, 0 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 307026291, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value sval "C12H9N3O5S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 30728196, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "CC(=O)OC1=CC=CC=C1C(=O)NC2=NC=C(S2)[N+](=O)[O-]"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "CC(=O)OC1=CC=CC=C1C(=O)NC2=NC=C(S2)[N+](=O)[O-]"
    },
    {
      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 { 142, 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 { 307026291, 10, -6 }
    }
  },
  count {
    heavy-atom 21,
    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 3
  }
}