PC-Compound ::= {
  id {
    id cid 70680609
  },
  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,
      41,
      42,
      43,
      44,
      45,
      46,
      47,
      48
    },
    element {
      s,
      o,
      o,
      o,
      o,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      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,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      1,
      1,
      2,
      2,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      9,
      9,
      10,
      10,
      11,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      17,
      18,
      19,
      19,
      20,
      20,
      21,
      22,
      22,
      22,
      23,
      23,
      23,
      24,
      24,
      25,
      25,
      26,
      26,
      27,
      27,
      28,
      28,
      29
    },
    aid2 {
      3,
      4,
      12,
      22,
      16,
      24,
      18,
      8,
      10,
      14,
      8,
      9,
      11,
      13,
      12,
      15,
      11,
      18,
      30,
      19,
      16,
      31,
      17,
      32,
      20,
      33,
      17,
      34,
      23,
      21,
      35,
      21,
      36,
      37,
      38,
      39,
      40,
      41,
      42,
      43,
      25,
      26,
      27,
      44,
      28,
      45,
      29,
      46,
      29,
      47,
      48
    },
    order {
      double,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      double,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      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,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48
      },
      conformers {
        {
          x {
            { 68067, 10, -4 },
            { 45981, 10, -4 },
            { 58282, 10, -4 },
            { 70129, 10, -4 },
            { 77852, 10, -4 },
            { 71962, 10, -4 },
            { 81424, 10, -4 },
            { 71962, 10, -4 },
            { 8453, 10, -3 },
            { 81424, 10, -4 },
            { 8726, 10, -3 },
            { 77852, 10, -4 },
            { 63301, 10, -4 },
            { 63301, 10, -4 },
            { 94315, 10, -4 },
            { 54641, 10, -4 },
            { 54641, 10, -4 },
            { 8453, 10, -3 },
            { 80958, 10, -4 },
            { 97422, 10, -4 },
            { 90744, 10, -4 },
            { 66005, 10, -4 },
            { 94315, 10, -4 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 3732, 10, -3 },
            { 2, 10, 0 },
            { 2866, 10, -3 },
            { 2, 10, 0 },
            { 9346, 10, -3 },
            { 63301, 10, -4 },
            { 63301, 10, -4 },
            { 98456, 10, -4 },
            { 49272, 10, -4 },
            { 76818, 10, -4 },
            { 103489, 10, -4 },
            { 9267, 10, -3 },
            { 59938, 10, -4 },
            { 64726, 10, -4 },
            { 72071, 10, -4 },
            { 95594, 10, -4 },
            { 100382, 10, -4 },
            { 93037, 10, -4 },
            { 2866, 10, -3 },
            { 4269, 10, -3 },
            { 14631, 10, -4 },
            { 2866, 10, -3 },
            { 14631, 10, -4 }
          },
          y {
            { -1715, 10, -3 },
            { -4216, 10, -4 },
            { -15088, 10, -4 },
            { -7365, 10, -4 },
            { 30779, 10, -4 },
            { 10784, 10, -4 },
            { -2264, 10, -4 },
            { 784, 10, -4 },
            { -11769, 10, -4 },
            { 13831, 10, -4 },
            { 5784, 10, -4 },
            { -19212, 10, -4 },
            { -4216, 10, -4 },
            { 15784, 10, -4 },
            { -13831, 10, -4 },
            { 784, 10, -4 },
            { 10784, 10, -4 },
            { 23336, 10, -4 },
            { -28717, 10, -4 },
            { -23336, 10, -4 },
            { -30779, 10, -4 },
            { -26935, 10, -4 },
            { 25398, 10, -4 },
            { 784, 10, -4 },
            { -4216, 10, -4 },
            { 10784, 10, -4 },
            { 784, 10, -4 },
            { 15784, 10, -4 },
            { 10784, 10, -4 },
            { 5784, 10, -4 },
            { -10416, 10, -4 },
            { 21984, 10, -4 },
            { -9216, 10, -4 },
            { 13884, 10, -4 },
            { -33332, 10, -4 },
            { -24615, 10, -4 },
            { -36672, 10, -4 },
            { -25656, 10, -4 },
            { -33002, 10, -4 },
            { -28213, 10, -4 },
            { 19332, 10, -4 },
            { 26677, 10, -4 },
            { 31465, 10, -4 },
            { -10416, 10, -4 },
            { 13884, 10, -4 },
            { -2316, 10, -4 },
            { 21984, 10, -4 },
            { 13884, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              6,
              6,
              6,
              7,
              7,
              8,
              9,
              9,
              10,
              12,
              13,
              14,
              15,
              16,
              19,
              20,
              24,
              24,
              25,
              26,
              27,
              28
            },
            aid2 {
              8,
              10,
              14,
              8,
              11,
              13,
              12,
              15,
              11,
              19,
              16,
              17,
              20,
              17,
              21,
              21,
              25,
              26,
              27,
              28,
              29,
              29
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2012.11.26"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 682, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 4
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 0
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 5
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value binary '00000371E07A38004000000000000000000000000001600000003C6080
00000000005801F400001E04000000000C0CC1DE04BEC7B30C1C0AA803B4774470C28820372A30
08D839BE6CD80C26F2E4B5BB863928E6C019C8E98798C9F09E8000000000040000000000000008
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "1-[1-(2-methylsulfonylphenyl)-7-phenoxy-indolizin-3-yl]ethan
one"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "1-[1-(2-methylsulfonylphenyl)-7-phenoxy-3-indolizinyl]ethano
ne"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "1-[1-(2-methylsulfonylphenyl)-7-phenoxyindolizin-3-yl]ethano
ne"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "1-[1-(2-methylsulfonylphenyl)-7-phenoxy-indolizin-3-yl]ethan
one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "1-[1-(2-mesylphenyl)-7-phenoxy-indolizin-3-yl]ethanone"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C23H19NO4S/c1-16(25)21-15-20(19-10-6-7-11-23(19)29(
2,26)27)22-14-18(12-13-24(21)22)28-17-8-4-3-5-9-17/h3-15H,1-2H3"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "DNOOBVIUDXIJGO-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 405103479, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C23H19NO4S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 40546626, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CC(=O)C1=CC(=C2N1C=CC(=C2)OC3=CC=CC=C3)C4=CC=CC=C4S(=O)(=O)C"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CC(=O)C1=CC(=C2N1C=CC(=C2)OC3=CC=CC=C3)C4=CC=CC=C4S(=O)(=O)C"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 732, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 405103479, 10, -6 }
    }
  },
  count {
    heavy-atom 29,
    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 2
  }
}