PC-Compound ::= {
  id {
    id cid 54679800
  },
  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
    },
    element {
      s,
      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,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      7,
      9,
      10,
      11,
      11,
      12,
      12,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      17,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      21,
      22,
      22,
      23,
      23,
      24,
      25,
      26
    },
    aid2 {
      13,
      25,
      9,
      37,
      8,
      6,
      8,
      11,
      7,
      8,
      9,
      10,
      13,
      12,
      27,
      28,
      10,
      29,
      14,
      15,
      16,
      17,
      18,
      19,
      30,
      20,
      31,
      21,
      32,
      22,
      33,
      23,
      34,
      24,
      35,
      24,
      36,
      26,
      38,
      26,
      39,
      25,
      40,
      41,
      42,
      43
    },
    order {
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      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
      },
      conformers {
        {
          x {
            { 34782, 10, -4 },
            { 53147, 10, -4 },
            { 70468, 10, -4 },
            { 53147, 10, -4 },
            { 61808, 10, -4 },
            { 44487, 10, -4 },
            { 70468, 10, -4 },
            { 61808, 10, -4 },
            { 53147, 10, -4 },
            { 44487, 10, -4 },
            { 53147, 10, -4 },
            { 70468, 10, -4 },
            { 35827, 10, -4 },
            { 61808, 10, -4 },
            { 44487, 10, -4 },
            { 61808, 10, -4 },
            { 79128, 10, -4 },
            { 26691, 10, -4 },
            { 61808, 10, -4 },
            { 44487, 10, -4 },
            { 61808, 10, -4 },
            { 79128, 10, -4 },
            { 2, 10, 0 },
            { 53147, 10, -4 },
            { 25, 10, -1 },
            { 70468, 10, -4 },
            { 72588, 10, -4 },
            { 76574, 10, -4 },
            { 39118, 10, -4 },
            { 67177, 10, -4 },
            { 39118, 10, -4 },
            { 56438, 10, -4 },
            { 84497, 10, -4 },
            { 25402, 10, -4 },
            { 67177, 10, -4 },
            { 39118, 10, -4 },
            { 47778, 10, -4 },
            { 56438, 10, -4 },
            { 84497, 10, -4 },
            { 13834, 10, -4 },
            { 53147, 10, -4 },
            { 22478, 10, -4 },
            { 70468, 10, -4 }
          },
          y {
            { -19945, 10, -4 },
            { 2, 10, 0 },
            { -1, 10, 0 },
            { -1, 10, 0 },
            { 5, 10, -1 },
            { -5, 10, -1 },
            { 1, 10, 0 },
            { -5, 10, -1 },
            { 1, 10, 0 },
            { 5, 10, -1 },
            { -2, 10, 0 },
            { 2, 10, 0 },
            { -1, 10, 0 },
            { -25, 10, -1 },
            { -25, 10, -1 },
            { 25, 10, -1 },
            { 25, 10, -1 },
            { -5933, 10, -4 },
            { -35, 10, -1 },
            { -35, 10, -1 },
            { 35, 10, -1 },
            { 35, 10, -1 },
            { -13364, 10, -4 },
            { -4, 10, 0 },
            { -22024, 10, -4 },
            { 4, 10, 0 },
            { 4174, 10, -4 },
            { 11077, 10, -4 },
            { 81, 10, -2 },
            { -219, 10, -2 },
            { -219, 10, -2 },
            { 219, 10, -2 },
            { 219, 10, -2 },
            { 132, 10, -4 },
            { -381, 10, -2 },
            { -381, 10, -2 },
            { 231, 10, -2 },
            { 381, 10, -2 },
            { 381, 10, -2 },
            { -12716, 10, -4 },
            { -462, 10, -2 },
            { -27688, 10, -4 },
            { 462, 10, -2 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              1,
              1,
              4,
              4,
              5,
              5,
              6,
              9,
              11,
              11,
              12,
              12,
              13,
              14,
              15,
              16,
              17,
              18,
              19,
              20,
              21,
              22,
              23
            },
            aid2 {
              13,
              25,
              6,
              8,
              8,
              9,
              10,
              10,
              14,
              15,
              16,
              17,
              18,
              19,
              20,
              21,
              22,
              23,
              24,
              24,
              26,
              26,
              25
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2011.12.21"
      },
      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 { 585, 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 3
    },
    {
      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 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 '00000371E07A3000400000000000000000000000000120000000306080
00000000000001D000001E04000800000C0C85D800B0C1830002088C0225525000830080212A10
4888190064C8082432E09191843008608400E8D9071888808E0000000000000000000000000000
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-benzyl-4-hydroxy-1-phenyl-6-(2-thienyl)pyridin-2-one"
    },
    {
      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 "4-hydroxy-1-phenyl-3-(phenylmethyl)-6-thiophen-2-yl-2-pyridi
none"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "3-benzyl-4-hydroxy-1-phenyl-6-thiophen-2-ylpyridin-2-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "4-oxidanyl-1-phenyl-3-(phenylmethyl)-6-thiophen-2-yl-pyridin
-2-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "3-benzyl-4-hydroxy-1-phenyl-6-(2-thienyl)-2-pyridone"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "InChI=1S/C22H17NO2S/c24-20-15-19(21-12-7-13-26-21)23(17-10-5
-2-6-11-17)22(25)18(20)14-16-8-3-1-4-9-16/h1-13,15,24H,14H2"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "BDKBIMABHDDMHK-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 { 46, 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 { 359098, 10, -3 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C22H17NO2S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 35944088, 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=CC=C(C=C1)CC2=C(C=C(N(C2=O)C3=CC=CC=C3)C4=CC=CS4)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)CC2=C(C=C(N(C2=O)C3=CC=CC=C3)C4=CC=CS4)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 { 688, 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 { 359098, 10, -3 }
    }
  },
  count {
    heavy-atom 26,
    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 3
  }
}