PC-Compound ::= {
  id {
    id cid 4121720
  },
  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 {
      s,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      n,
      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
    },
    charge {
      {
        aid 7,
        value -1
      },
      {
        aid 11,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      6,
      7,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      12,
      12,
      13,
      15,
      15,
      15,
      16,
      16,
      17,
      17,
      18,
      19,
      21,
      22,
      23,
      23,
      23,
      24,
      24,
      25,
      26,
      26,
      26
    },
    aid2 {
      13,
      14,
      22,
      23,
      24,
      25,
      20,
      26,
      20,
      21,
      11,
      11,
      12,
      14,
      15,
      14,
      21,
      18,
      13,
      16,
      17,
      20,
      27,
      28,
      19,
      29,
      18,
      30,
      19,
      31,
      22,
      25,
      24,
      32,
      33,
      34,
      35,
      36,
      37,
      38,
      39
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      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,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39
      },
      conformers {
        {
          x {
            { 64103, 10, -4 },
            { 99939, 10, -4 },
            { 109939, 10, -4 },
            { 80102, 10, -4 },
            { 83673, 10, -4 },
            { 79939, 10, -4 },
            { 2, 10, 0 },
            { 2866, 10, -3 },
            { 64103, 10, -4 },
            { 79939, 10, -4 },
            { 2866, 10, -3 },
            { 54641, 10, -4 },
            { 54641, 10, -4 },
            { 69939, 10, -4 },
            { 6721, 10, -3 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 76995, 10, -4 },
            { 84939, 10, -4 },
            { 94939, 10, -4 },
            { 109939, 10, -4 },
            { 114939, 10, -4 },
            { 99939, 10, -4 },
            { 89887, 10, -4 },
            { 67004, 10, -4 },
            { 61072, 10, -4 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 31951, 10, -4 },
            { 115765, 10, -4 },
            { 108863, 10, -4 },
            { 119689, 10, -4 },
            { 119689, 10, -4 },
            { 96839, 10, -4 },
            { 91165, 10, -4 },
            { 95953, 10, -4 },
            { 88608, 10, -4 }
          },
          y {
            { -13638, 10, -4 },
            { -5591, 10, -4 },
            { -22912, 10, -4 },
            { 23529, 10, -4 },
            { 6581, 10, -4 },
            { -22912, 10, -4 },
            { -10591, 10, -4 },
            { -25591, 10, -4 },
            { 2456, 10, -4 },
            { -5591, 10, -4 },
            { -15591, 10, -4 },
            { -591, 10, -4 },
            { -10591, 10, -4 },
            { -5591, 10, -4 },
            { 11962, 10, -4 },
            { 4409, 10, -4 },
            { -15591, 10, -4 },
            { -10591, 10, -4 },
            { -591, 10, -4 },
            { 14024, 10, -4 },
            { -14251, 10, -4 },
            { -14251, 10, -4 },
            { -5591, 10, -4 },
            { -14251, 10, -4 },
            { -22912, 10, -4 },
            { 25591, 10, -4 },
            { 18158, 10, -4 },
            { 12835, 10, -4 },
            { 10609, 10, -4 },
            { -21791, 10, -4 },
            { 2509, 10, -4 },
            { -3471, 10, -4 },
            { 515, 10, -4 },
            { -18237, 10, -4 },
            { -10266, 10, -4 },
            { -28281, 10, -4 },
            { 19524, 10, -4 },
            { 2687, 10, -3 },
            { 31658, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              1,
              1,
              9,
              9,
              12,
              12,
              13,
              16,
              17,
              18
            },
            aid2 {
              13,
              14,
              12,
              14,
              13,
              16,
              17,
              19,
              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 "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 66, 10, 1 }
    },
    {
      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 8
    },
    {
      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 0
    },
    {
      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 4
    },
    {
      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 '00000371C0733800400000000000000000000000000160000000304000
000000000058010000001E0404000000080CE1D00633C983104408A90025D27F02821801612A10
29881CC864CA0B2022E099B587200C608000DAC887100000000000800020000100000100004000
0200000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "methyl
 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]
acetate"
    },
    {
      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 "2-[2-[2,3-dihydro-1,4-dioxin-5-yl(oxo)methyl]imino-6-nitro-1
,3-benzothiazol-3-yl]acetic acid methyl ester"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "methyl
 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]
acetate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "methyl
 2-[2-(2,3-dihydro-1,4-dioxin-5-ylcarbonylimino)-6-nitro-1,3-benzothiazol-3-yl
]ethanoate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "2-[2-(2,3-dihydro-p-dioxin-5-carbonylimino)-6-nitro-1,3-benz
othiazol-3-yl]acetic acid methyl ester"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "InChI=1S/C15H13N3O7S/c1-23-13(19)7-17-10-3-2-9(18(21)22)6-12
(10)26-15(17)16-14(20)11-8-24-4-5-25-11/h2-3,6,8H,4-5,7H2,1H3"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "DBFUHNHQFOGQPH-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { 18, 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 { 379047421, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C15H13N3O7S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 37934462, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "COC(=O)CN1C2=C(C=C(C=C2)[N+](=O)[O-])SC1=NC(=O)C3=COCCO3"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "COC(=O)CN1C2=C(C=C(C=C2)[N+](=O)[O-])SC1=NC(=O)C3=COCCO3"
    },
    {
      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 { 149, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 379047421, 10, -6 }
    }
  },
  count {
    heavy-atom 26,
    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 1
  }
}