PC-Compound ::= {
  id {
    id cid 15671
  },
  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
    },
    element {
      cl,
      s,
      s,
      s,
      f,
      f,
      f,
      o,
      o,
      o,
      o,
      n,
      n,
      n,
      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,
      2,
      2,
      2,
      3,
      3,
      3,
      3,
      4,
      4,
      5,
      6,
      7,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      23,
      23,
      23
    },
    aid2 {
      22,
      8,
      9,
      12,
      16,
      10,
      11,
      14,
      21,
      18,
      23,
      24,
      24,
      24,
      15,
      26,
      15,
      17,
      27,
      34,
      35,
      18,
      25,
      17,
      19,
      20,
      28,
      29,
      21,
      30,
      22,
      31,
      22,
      24,
      32,
      33
    },
    order {
      single,
      double,
      double,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 15,
      above 12,
      top 13,
      bottom 18,
      below 25,
      parity any,
      type tetrahedral
    }
  },
  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
      },
      conformers {
        {
          x {
            { 91282, 10, -4 },
            { 55981, 10, -4 },
            { 91282, 10, -4 },
            { 3866, 10, -3 },
            { 3, 10, 0 },
            { 2, 10, 0 },
            { 4, 10, 0 },
            { 50981, 10, -4 },
            { 60981, 10, -4 },
            { 86249, 10, -4 },
            { 96315, 10, -4 },
            { 4732, 10, -3 },
            { 55981, 10, -4 },
            { 99923, 10, -4 },
            { 4732, 10, -3 },
            { 64641, 10, -4 },
            { 64641, 10, -4 },
            { 3866, 10, -3 },
            { 7358, 10, -3 },
            { 7358, 10, -3 },
            { 82641, 10, -4 },
            { 82641, 10, -4 },
            { 3, 10, 0 },
            { 3, 10, 0 },
            { 4732, 10, -3 },
            { 41951, 10, -4 },
            { 55981, 10, -4 },
            { 32554, 10, -4 },
            { 3654, 10, -3 },
            { 73509, 10, -4 },
            { 73509, 10, -4 },
            { 23894, 10, -4 },
            { 2788, 10, -3 },
            { 105304, 10, -4 },
            { 99899, 10, -4 }
          },
          y {
            { -1521, 10, -4 },
            { -21763, 10, -4 },
            { -22004, 10, -4 },
            { 8237, 10, -4 },
            { 33237, 10, -4 },
            { 23237, 10, -4 },
            { 23237, 10, -4 },
            { -30423, 10, -4 },
            { -30423, 10, -4 },
            { -30645, 10, -4 },
            { -13363, 10, -4 },
            { -16763, 10, -4 },
            { -1763, 10, -4 },
            { -27037, 10, -4 },
            { -6763, 10, -4 },
            { -16763, 10, -4 },
            { -6763, 10, -4 },
            { -1763, 10, -4 },
            { -22109, 10, -4 },
            { -1416, 10, -4 },
            { -16971, 10, -4 },
            { -6554, 10, -4 },
            { 13237, 10, -4 },
            { 23237, 10, -4 },
            { -563, 10, -4 },
            { -19863, 10, -4 },
            { 4437, 10, -4 },
            { -686, 10, -4 },
            { -7589, 10, -4 },
            { -28309, 10, -4 },
            { 4784, 10, -4 },
            { 14314, 10, -4 },
            { 7411, 10, -4 },
            { -23958, 10, -4 },
            { -33237, 10, -4 }
          },
          style {
            annotation {
              wavy,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              15,
              16,
              16,
              17,
              19,
              20,
              21
            },
            aid2 {
              18,
              17,
              19,
              20,
              21,
              22,
              22
            }
          }
        }
      }
    }
  },
  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 { 662, 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 11
    },
    {
      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 3
    },
    {
      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 '00000371C07339806400000000000000000000000000000000003C4000
000000000000B10000001D0610400000080AC55034B1C182C0000A800024424070C20010210710
00889C086688882022C19291842008609002E8C827100000000006000042000180000C00008400
0300000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "6-chloro-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-3,
4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "6-chloro-1,1-dioxo-3-[(2,2,2-trifluoroethylthio)methyl]-3,4-
dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "6-chloro-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-3,
4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "6-chloranyl-1,1-bis(oxidanylidene)-3-[2,2,2-tris(fluoranyl)e
thylsulfanylmethyl]-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "6-chloro-1,1-diketo-3-[(2,2,2-trifluoroethylthio)methyl]-3,4
-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "InChI=1S/C10H11ClF3N3O4S3/c11-5-1-6-8(2-7(5)23(15,18)19)24(2
0,21)17-9(16-6)3-22-4-10(12,13)14/h1-2,9,16-17H,3-4H2,(H2,15,18,19)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "RINBGYCKMGDWPY-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { 13, 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 { 424955231, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C10H11ClF3N3O4S3"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 42585525, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)CSCC(F)(F)F"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)CSCC(F)(F)F"
    },
    {
      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 { 16, 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 { 424955231, 10, -6 }
    }
  },
  count {
    heavy-atom 24,
    atom-chiral 1,
    atom-chiral-def 0,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}