PC-Compound ::= {
  id {
    id cid 4509466
  },
  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
    },
    element {
      s,
      s,
      f,
      o,
      o,
      o,
      o,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      1,
      1,
      2,
      2,
      2,
      2,
      3,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      13,
      13,
      14,
      15,
      15,
      16,
      17,
      17,
      18,
      19,
      19,
      20,
      20,
      21,
      21,
      22
    },
    aid2 {
      4,
      5,
      9,
      14,
      6,
      7,
      8,
      17,
      18,
      11,
      28,
      10,
      12,
      13,
      15,
      12,
      16,
      23,
      14,
      24,
      25,
      16,
      26,
      27,
      18,
      19,
      20,
      21,
      29,
      22,
      30,
      22,
      31,
      32
    },
    order {
      double,
      double,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { 90084, 10, -4 },
            { 45981, 10, -4 },
            { 2866, 10, -3 },
            { 98184, 10, -4 },
            { 8701, 10, -3 },
            { 40981, 10, -4 },
            { 50981, 10, -4 },
            { 54641, 10, -4 },
            { 80622, 10, -4 },
            { 80622, 10, -4 },
            { 63301, 10, -4 },
            { 71962, 10, -4 },
            { 90084, 10, -4 },
            { 9592, 10, -3 },
            { 71962, 10, -4 },
            { 63301, 10, -4 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 3732, 10, -3 },
            { 2, 10, 0 },
            { 2866, 10, -3 },
            { 2, 10, 0 },
            { 71962, 10, -4 },
            { 9201, 10, -3 },
            { 10212, 10, -3 },
            { 71962, 10, -4 },
            { 57932, 10, -4 },
            { 54641, 10, -4 },
            { 4269, 10, -3 },
            { 14631, 10, -4 },
            { 2866, 10, -3 },
            { 14631, 10, -4 }
          },
          y {
            { 6766, 10, -4 },
            { 3718, 10, -4 },
            { 13718, 10, -4 },
            { 1263, 10, -3 },
            { 16282, 10, -4 },
            { 12379, 10, -4 },
            { -4942, 10, -4 },
            { 8718, 10, -4 },
            { 3718, 10, -4 },
            { -6282, 10, -4 },
            { 3718, 10, -4 },
            { 8718, 10, -4 },
            { -9329, 10, -4 },
            { -1282, 10, -4 },
            { -11282, 10, -4 },
            { -6282, 10, -4 },
            { -1282, 10, -4 },
            { 3718, 10, -4 },
            { -11282, 10, -4 },
            { -1282, 10, -4 },
            { -16282, 10, -4 },
            { -11282, 10, -4 },
            { 14918, 10, -4 },
            { -15222, 10, -4 },
            { -1282, 10, -4 },
            { -17482, 10, -4 },
            { -9382, 10, -4 },
            { 14918, 10, -4 },
            { -14382, 10, -4 },
            { 1818, 10, -4 },
            { -22482, 10, -4 },
            { -14382, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              9,
              9,
              10,
              11,
              11,
              15,
              17,
              17,
              18,
              19,
              20,
              21
            },
            aid2 {
              10,
              12,
              15,
              12,
              16,
              16,
              18,
              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 { 647, 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 6
    },
    {
      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 1
    },
    {
      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 3
    },
    {
      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 '00000371C0723900600000000000000000000000000100000000306000
000000000040014000001D04104000000C08855808B0C18040000A800224424070C20010200A10
088818006488082022A0919180200460900008C8071080000E0800000020040000100000004008
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "N-(1,1-dioxobenzothiophen-6-yl)-2-fluoro-benzenesulfonamide"
    },
    {
      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 "N-(1,1-dioxo-1-benzothiophen-6-yl)-2-fluorobenzenesulfonamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "N-(1,1-dioxo-1-benzothiophen-6-yl)-2-fluorobenzenesulfonamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "N-[1,1-bis(oxidanylidene)-1-benzothiophen-6-yl]-2-fluoranyl-
benzenesulfonamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "N-(1,1-diketobenzothiophen-6-yl)-2-fluoro-benzenesulfonamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "InChI=1S/C14H10FNO4S2/c15-12-3-1-2-4-13(12)22(19,20)16-11-6-
5-10-7-8-21(17,18)14(10)9-11/h1-9,16H"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "GZBCWGDSSMTMCY-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 { 19, 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 { 339003528, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C14H10FNO4S2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 339361903, 10, -6 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1=CC=C(C(=C1)F)S(=O)(=O)NC2=CC3=C(C=C2)C=CS3(=O)=O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1=CC=C(C(=C1)F)S(=O)(=O)NC2=CC3=C(C=C2)C=CS3(=O)=O"
    },
    {
      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 { 971, 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 { 339003528, 10, -6 }
    }
  },
  count {
    heavy-atom 22,
    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
  }
}