PC-Compound ::= {
  id {
    id cid 1912931
  },
  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
    },
    element {
      s,
      s,
      o,
      o,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      9,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      17,
      18,
      18,
      19,
      20,
      20,
      21,
      21
    },
    aid2 {
      9,
      10,
      10,
      8,
      22,
      35,
      6,
      8,
      10,
      7,
      23,
      24,
      12,
      13,
      9,
      11,
      14,
      25,
      15,
      26,
      16,
      27,
      17,
      18,
      19,
      28,
      19,
      29,
      20,
      30,
      21,
      31,
      32,
      22,
      33,
      22,
      34
    },
    order {
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 9,
      ltop 1,
      lbottom 8,
      right 11,
      rtop 25,
      rbottom 14,
      parity opposite,
      type planar
    }
  },
  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
      },
      conformers {
        {
          x {
            { 38366, 10, -4 },
            { 52215, 10, -4 },
            { 48535, 10, -4 },
            { 2866, 10, -3 },
            { 53147, 10, -4 },
            { 63092, 10, -4 },
            { 6897, 10, -3 },
            { 46456, 10, -4 },
            { 3732, 10, -3 },
            { 48147, 10, -4 },
            { 2866, 10, -3 },
            { 78916, 10, -4 },
            { 64903, 10, -4 },
            { 2866, 10, -3 },
            { 84793, 10, -4 },
            { 70781, 10, -4 },
            { 2, 10, 0 },
            { 3732, 10, -3 },
            { 80726, 10, -4 },
            { 2, 10, 0 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 61384, 10, -4 },
            { 68665, 10, -4 },
            { 23291, 10, -4 },
            { 81437, 10, -4 },
            { 58737, 10, -4 },
            { 9096, 10, -3 },
            { 68259, 10, -4 },
            { 14631, 10, -4 },
            { 4269, 10, -3 },
            { 8437, 10, -3 },
            { 14631, 10, -4 },
            { 4269, 10, -3 },
            { 23291, 10, -4 }
          },
          y {
            { 20178, 10, -4 },
            { 31392, 10, -4 },
            { -3616, 10, -4 },
            { -34767, 10, -4 },
            { 13597, 10, -4 },
            { 12552, 10, -4 },
            { 20642, 10, -4 },
            { 6165, 10, -4 },
            { 10233, 10, -4 },
            { 22257, 10, -4 },
            { 5233, 10, -4 },
            { 19596, 10, -4 },
            { 29777, 10, -4 },
            { -4767, 10, -4 },
            { 27687, 10, -4 },
            { 37867, 10, -4 },
            { -9767, 10, -4 },
            { -9767, 10, -4 },
            { 36822, 10, -4 },
            { -19767, 10, -4 },
            { -19767, 10, -4 },
            { -24767, 10, -4 },
            { 6592, 10, -4 },
            { 9834, 10, -4 },
            { 8333, 10, -4 },
            { 13932, 10, -4 },
            { 30425, 10, -4 },
            { 27038, 10, -4 },
            { 43531, 10, -4 },
            { -6667, 10, -4 },
            { -6667, 10, -4 },
            { 41838, 10, -4 },
            { -22867, 10, -4 },
            { -22867, 10, -4 },
            { -37867, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              7,
              7,
              12,
              13,
              14,
              14,
              15,
              16,
              17,
              18,
              20,
              21
            },
            aid2 {
              12,
              13,
              15,
              16,
              17,
              18,
              19,
              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 { 463, 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 4
    },
    {
      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 '00000371C07A3000600000000000000000000000000160000000306000
000000000000014000001E04000800000C04C1D8043006830002088C0221521000820000602018
0888000E0CC808262282911384700864C61188998790C0000E2000000000000000400000000000
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 "(5E)-3-benzyl-5-[(4-hydroxyphenyl)methylene]-2-thioxo-thiazo
lidin-4-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 "(5E)-5-[(4-hydroxyphenyl)methylidene]-3-(phenylmethyl)-2-sul
fanylidene-4-thiazolidinone"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "(5E)-3-benzyl-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylide
ne-1,3-thiazolidin-4-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "(5E)-5-[(4-hydroxyphenyl)methylidene]-3-(phenylmethyl)-2-sul
fanylidene-1,3-thiazolidin-4-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "(5E)-3-benzyl-5-(4-hydroxybenzylidene)-2-thioxo-thiazolidin-
4-one"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "InChI=1S/C17H13NO2S2/c19-14-8-6-12(7-9-14)10-15-16(20)18(17(
21)22-15)11-13-4-2-1-3-5-13/h1-10,19H,11H2/b15-10+"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "QUYCETSYSJOKIN-XNTDXEJSSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { 41, 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 { 327038771, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C17H13NO2S2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 32742062, 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)CN2C(=O)C(=CC3=CC=C(C=C3)O)SC2=S"
    },
    {
      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)CN2C(=O)/C(=C\C3=CC=C(C=C3)O)/SC2=S"
    },
    {
      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 { 979, 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 { 327038771, 10, -6 }
    }
  },
  count {
    heavy-atom 22,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 1,
    bond-chiral-def 1,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 4
  }
}