PC-Compound ::= {
  id {
    id cid 2910
  },
  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
    },
    element {
      cl,
      s,
      s,
      o,
      o,
      o,
      o,
      n,
      n,
      n,
      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,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      2,
      2,
      3,
      3,
      3,
      3,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      17,
      17,
      18,
      19,
      19,
      20,
      21,
      21,
      22,
      22,
      23
    },
    aid2 {
      24,
      4,
      5,
      8,
      20,
      6,
      7,
      10,
      23,
      16,
      35,
      16,
      19,
      36,
      39,
      40,
      12,
      14,
      16,
      25,
      15,
      17,
      26,
      14,
      15,
      18,
      27,
      28,
      29,
      30,
      31,
      32,
      18,
      33,
      34,
      20,
      21,
      22,
      24,
      37,
      23,
      38,
      24
    },
    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,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      double
    }
  },
  stereo {
    tetrahedral {
      center 11,
      above 12,
      top 14,
      bottom 16,
      below 25,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 12,
      above 11,
      top 15,
      bottom 17,
      below 26,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 13,
      above 14,
      top 15,
      bottom 18,
      below 27,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 16,
      above 8,
      top 9,
      bottom 11,
      below 32,
      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,
        36,
        37,
        38,
        39,
        40
      },
      conformers {
        {
          x {
            { 108189, 10, -4 },
            { 72888, 10, -4 },
            { 108189, 10, -4 },
            { 67888, 10, -4 },
            { 77888, 10, -4 },
            { 103155, 10, -4 },
            { 113222, 10, -4 },
            { 64227, 10, -4 },
            { 72888, 10, -4 },
            { 11683, 10, -3 },
            { 55567, 10, -4 },
            { 36248, 10, -4 },
            { 27588, 10, -4 },
            { 52979, 10, -4 },
            { 25849, 10, -4 },
            { 64227, 10, -4 },
            { 2866, 10, -3 },
            { 2, 10, 0 },
            { 81548, 10, -4 },
            { 81548, 10, -4 },
            { 90487, 10, -4 },
            { 90487, 10, -4 },
            { 99548, 10, -4 },
            { 99548, 10, -4 },
            { 54758, 10, -4 },
            { 40336, 10, -4 },
            { 31921, 10, -4 },
            { 58906, 10, -4 },
            { 50948, 10, -4 },
            { 29534, 10, -4 },
            { 19837, 10, -4 },
            { 69597, 10, -4 },
            { 30653, 10, -4 },
            { 14129, 10, -4 },
            { 58858, 10, -4 },
            { 72888, 10, -4 },
            { 90416, 10, -4 },
            { 90416, 10, -4 },
            { 122211, 10, -4 },
            { 116806, 10, -4 }
          },
          y {
            { 9989, 10, -4 },
            { -10253, 10, -4 },
            { -10494, 10, -4 },
            { -18913, 10, -4 },
            { -18913, 10, -4 },
            { -19135, 10, -4 },
            { -1853, 10, -4 },
            { -5253, 10, -4 },
            { 9747, 10, -4 },
            { -15528, 10, -4 },
            { 9747, 10, -4 },
            { 4571, 10, -4 },
            { 9571, 10, -4 },
            { 19406, 10, -4 },
            { 21728, 10, -4 },
            { 4747, 10, -4 },
            { -13749, 10, -4 },
            { -8749, 10, -4 },
            { 4747, 10, -4 },
            { -5253, 10, -4 },
            { 10094, 10, -4 },
            { -10599, 10, -4 },
            { -5461, 10, -4 },
            { 4955, 10, -4 },
            { 36, 10, -2 },
            { -91, 10, -4 },
            { 5136, 10, -4 },
            { 21225, 10, -4 },
            { 25264, 10, -4 },
            { 26713, 10, -4 },
            { 23245, 10, -4 },
            { 1647, 10, -4 },
            { -1962, 10, -3 },
            { -10742, 10, -4 },
            { -8353, 10, -4 },
            { 15947, 10, -4 },
            { 16293, 10, -4 },
            { -16799, 10, -4 },
            { -12448, 10, -4 },
            { -21728, 10, -4 }
          },
          style {
            annotation {
              wavy,
              wavy,
              wavy,
              wavy,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              11,
              12,
              13,
              16,
              19,
              19,
              20,
              21,
              22,
              23
            },
            aid2 {
              14,
              15,
              15,
              9,
              20,
              21,
              22,
              24,
              23,
              24
            }
          }
        }
      }
    }
  },
  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 { 758, 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 7
    },
    {
      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 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 '00000371E07338006400000000000000000000000001820000003C4080
000000000000B10000001C06104000000D0AC1502431C182C00002800024424070C20010210700
08889C086688882022C19391842008609002C8C8271080000E8006000042000180000C00008400
0301000008000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "3-(5-bicyclo[2.2.1]hept-2-enyl)-6-chloro-1,1-dioxo-3,4-dihyd
ro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "3-(5-bicyclo[2.2.1]hept-2-enyl)-6-chloro-1,1-dioxo-3,4-dihyd
ro-2H-1$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 "3-(5-bicyclo[2.2.1]hept-2-enyl)-6-chloro-1,1-dioxo-3,4-dihyd
ro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "3-(5-bicyclo[2.2.1]hept-2-enyl)-6-chloranyl-1,1-bis(oxidanyl
idene)-3,4-dihydro-2H-1$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 "3-(5-bicyclo[2.2.1]hept-2-enyl)-6-chloro-1,1-diketo-3,4-dihy
dro-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/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)2
4(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "BOCUKUHCLICSIY-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { 2, 10, 0 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 389027076, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C14H16ClN3O4S2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 38987754, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1C2CC(C1C=C2)C3NC4=CC(=C(C=C4S(=O)(=O)N3)S(=O)(=O)N)Cl"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1C2CC(C1C=C2)C3NC4=CC(=C(C=C4S(=O)(=O)N3)S(=O)(=O)N)Cl"
    },
    {
      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 { 135, 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 { 389027076, 10, -6 }
    }
  },
  count {
    heavy-atom 24,
    atom-chiral 4,
    atom-chiral-def 0,
    atom-chiral-undef 4,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}