PC-Compound ::= {
  id {
    id cid 3547673
  },
  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
    },
    element {
      cl,
      s,
      s,
      o,
      o,
      n,
      n,
      n,
      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,
      2,
      2,
      3,
      4,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      13,
      13,
      14,
      14,
      15,
      15,
      18,
      18,
      20,
      20,
      21
    },
    aid2 {
      16,
      13,
      21,
      19,
      12,
      17,
      12,
      19,
      26,
      8,
      17,
      28,
      19,
      29,
      10,
      11,
      12,
      14,
      22,
      15,
      23,
      17,
      18,
      16,
      24,
      16,
      25,
      20,
      27,
      21,
      30,
      31
    },
    order {
      single,
      single,
      single,
      double,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      double,
      single,
      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
      },
      conformers {
        {
          x {
            { 2866, 10, -3 },
            { 46551, 10, -4 },
            { 2866, 10, -3 },
            { 2, 10, 0 },
            { 63301, 10, -4 },
            { 3732, 10, -3 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 2866, 10, -3 },
            { 2, 10, 0 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 54641, 10, -4 },
            { 2, 10, 0 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 54641, 10, -4 },
            { 62731, 10, -4 },
            { 3732, 10, -3 },
            { 59641, 10, -4 },
            { 49641, 10, -4 },
            { 14631, 10, -4 },
            { 4269, 10, -3 },
            { 14631, 10, -4 },
            { 4269, 10, -3 },
            { 4269, 10, -3 },
            { 68628, 10, -4 },
            { 40611, 10, -4 },
            { 5135, 10, -3 },
            { 63285, 10, -4 },
            { 45997, 10, -4 }
          },
          y {
            { -50194, 10, -4 },
            { 40684, 10, -4 },
            { 9806, 10, -4 },
            { -5194, 10, -4 },
            { 19806, 10, -4 },
            { -5194, 10, -4 },
            { 19806, 10, -4 },
            { 9806, 10, -4 },
            { -20194, 10, -4 },
            { -25194, 10, -4 },
            { -25194, 10, -4 },
            { -10194, 10, -4 },
            { 34806, 10, -4 },
            { -35194, 10, -4 },
            { -35194, 10, -4 },
            { -40194, 10, -4 },
            { 24806, 10, -4 },
            { 40684, 10, -4 },
            { 4806, 10, -4 },
            { 50194, 10, -4 },
            { 50194, 10, -4 },
            { -22094, 10, -4 },
            { -22094, 10, -4 },
            { -38294, 10, -4 },
            { -38294, 10, -4 },
            { -8294, 10, -4 },
            { 38768, 10, -4 },
            { 22906, 10, -4 },
            { 6706, 10, -4 },
            { 5521, 10, -3 },
            { 5521, 10, -3 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              2,
              2,
              9,
              9,
              10,
              11,
              13,
              14,
              15,
              18,
              20
            },
            aid2 {
              13,
              21,
              10,
              11,
              14,
              15,
              18,
              16,
              16,
              20,
              21
            }
          }
        }
      }
    }
  },
  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 { 414, 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 3
    },
    {
      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 2
    },
    {
      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 '00000371C0733000640000000000000000000000000120000000300000
00000000000001C000001E06180000000C0285D820B10182E200088C0221521000830080240D1B
5EA8190006C8882032A197118421087081022889871888008E0400000000000000080000000000
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 "4-chloro-N-[(thiophene-2-carbonylamino)carbamothioyl]benzami
de"
    },
    {
      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-chloro-N-[[[oxo(thiophen-2-yl)methyl]hydrazo]-sulfanyliden
emethyl]benzamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "4-chloro-N-[(thiophene-2-carbonylamino)carbamothioyl]benzami
de"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "4-chloranyl-N-[(thiophen-2-ylcarbonylamino)carbamothioyl]ben
zamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "4-chloro-N-[(2-thenoylamino)thiocarbamoyl]benzamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "InChI=1S/C13H10ClN3O2S2/c14-9-5-3-8(4-6-9)11(18)15-13(20)17-
16-12(19)10-2-1-7-21-10/h1-7H,(H,16,19)(H2,15,17,18,20)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "ZHQSDUJFEUWHPR-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 { 38, 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 { 338990296, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C13H10ClN3O2S2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 3398204, 10, -4 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1=CSC(=C1)C(=O)NNC(=S)NC(=O)C2=CC=C(C=C2)Cl"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1=CSC(=C1)C(=O)NNC(=S)NC(=O)C2=CC=C(C=C2)Cl"
    },
    {
      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 { 131, 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 { 338990296, 10, -6 }
    }
  },
  count {
    heavy-atom 21,
    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 10
  }
}