PC-Compound ::= {
  id {
    id cid 163000
  },
  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
    },
    element {
      s,
      s,
      s,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      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,
      3,
      3,
      3,
      6,
      7,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      17,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      21,
      22,
      23
    },
    aid2 {
      4,
      5,
      12,
      13,
      6,
      8,
      9,
      16,
      7,
      10,
      11,
      17,
      33,
      32,
      14,
      19,
      15,
      18,
      16,
      25,
      17,
      24,
      20,
      21,
      23,
      26,
      22,
      27,
      22,
      29,
      23,
      28,
      31,
      30
    },
    order {
      double,
      double,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      double,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { 45981, 10, -4 },
            { 2866, 10, -3 },
            { 63301, 10, -4 },
            { 55981, 10, -4 },
            { 35981, 10, -4 },
            { 2, 10, 0 },
            { 71962, 10, -4 },
            { 3366, 10, -3 },
            { 2366, 10, -3 },
            { 58301, 10, -4 },
            { 68301, 10, -4 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 54641, 10, -4 },
            { 3732, 10, -3 },
            { 54641, 10, -4 },
            { 3732, 10, -3 },
            { 54641, 10, -4 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 54641, 10, -4 },
            { 3732, 10, -3 },
            { 6001, 10, -3 },
            { 31951, 10, -4 },
            { 31951, 10, -4 },
            { 6001, 10, -3 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 31951, 10, -4 },
            { 6001, 10, -3 },
            { 71962, 10, -4 },
            { 2, 10, 0 }
          },
          y {
            { 0, 10, 0 },
            { -3, 10, 0 },
            { 3, 10, 0 },
            { 0, 10, 0 },
            { 0, 10, 0 },
            { -35, 10, -1 },
            { 35, 10, -1 },
            { -3866, 10, -3 },
            { -2134, 10, -3 },
            { 3866, 10, -3 },
            { 2134, 10, -3 },
            { -1, 10, 0 },
            { 1, 10, 0 },
            { -15, 10, -1 },
            { 15, 10, -1 },
            { -25, 10, -1 },
            { 25, 10, -1 },
            { 15, 10, -1 },
            { -15, 10, -1 },
            { -3, 10, 0 },
            { 3, 10, 0 },
            { -25, 10, -1 },
            { 25, 10, -1 },
            { 119, 10, -2 },
            { -119, 10, -2 },
            { 119, 10, -2 },
            { -119, 10, -2 },
            { 362, 10, -2 },
            { -362, 10, -2 },
            { 281, 10, -2 },
            { -281, 10, -2 },
            { 412, 10, -2 },
            { -412, 10, -2 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              12,
              12,
              13,
              13,
              14,
              15,
              16,
              17,
              18,
              19,
              20,
              21
            },
            aid2 {
              14,
              19,
              15,
              18,
              16,
              17,
              20,
              21,
              23,
              22,
              22,
              23
            }
          }
        }
      }
    }
  },
  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 { 663, 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 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 2
    },
    {
      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 '00000371C0703C00600000000000000000000000000000000000306000
00000000000001400000180400080000080080500030018000008A800020420070420040200810
088818000088082022A01110802000208000288807000000000000000040000000000000008000
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 "3-(3-sulfophenyl)sulfonylbenzenesulfonic acid"
    },
    {
      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-(3-sulfophenyl)sulfonylbenzenesulfonic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "3-(3-sulfophenyl)sulfonylbenzenesulfonic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "3-(3-sulfophenyl)sulfonylbenzenesulfonic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "3-(3-sulfophenyl)sulfonylbesylic acid"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "InChI=1S/C12H10O8S3/c13-21(14,9-3-1-5-11(7-9)22(15,16)17)10-
4-2-6-12(8-10)23(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "FEOSEXDRZIIBNX-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { -1, 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 { 37795378, 10, -5 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C12H10O8S3"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 378398, 10, -3 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1=CC(=CC(=C1)S(=O)(=O)O)S(=O)(=O)C2=CC(=CC=C2)S(=O)(=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(=CC(=C1)S(=O)(=O)O)S(=O)(=O)C2=CC(=CC=C2)S(=O)(=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 { 168, 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 { 37795378, 10, -5 }
    }
  },
  count {
    heavy-atom 23,
    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
  }
}