PC-Compound ::= {
  id {
    id cid 4110700
  },
  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
    },
    element {
      cl,
      s,
      o,
      o,
      o,
      n,
      n,
      n,
      n,
      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,
      2,
      2,
      3,
      4,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      8,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      15,
      15,
      16,
      17,
      17,
      18,
      18,
      19,
      19,
      20,
      21,
      21,
      21,
      22,
      23,
      23,
      24,
      24,
      25,
      25,
      25,
      26,
      26,
      27,
      27
    },
    aid2 {
      28,
      10,
      14,
      12,
      13,
      16,
      25,
      13,
      15,
      32,
      12,
      14,
      9,
      14,
      34,
      22,
      11,
      12,
      29,
      13,
      30,
      31,
      16,
      17,
      18,
      19,
      33,
      20,
      35,
      20,
      36,
      37,
      22,
      23,
      24,
      38,
      26,
      39,
      27,
      40,
      41,
      42,
      43,
      28,
      44,
      28,
      45
    },
    order {
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 10,
      above 2,
      top 11,
      bottom 12,
      below 29,
      parity any,
      type tetrahedral
    },
    planar {
      left 9,
      ltop -1,
      lbottom 8,
      right 22,
      rtop 21,
      rbottom 38,
      parity any,
      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,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45
      },
      conformers {
        {
          x {
            { 131989, 10, -4 },
            { 64347, 10, -4 },
            { 74516, 10, -4 },
            { 63301, 10, -4 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 79128, 10, -4 },
            { 78195, 10, -4 },
            { 88141, 10, -4 },
            { 63301, 10, -4 },
            { 54641, 10, -4 },
            { 72437, 10, -4 },
            { 54641, 10, -4 },
            { 74128, 10, -4 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 54641, 10, -4 },
            { 3732, 10, -3 },
            { 54641, 10, -4 },
            { 45981, 10, -4 },
            { 102153, 10, -4 },
            { 92208, 10, -4 },
            { 108031, 10, -4 },
            { 106221, 10, -4 },
            { 2, 10, 0 },
            { 117976, 10, -4 },
            { 116166, 10, -4 },
            { 122044, 10, -4 },
            { 58102, 10, -4 },
            { 5252, 10, -3 },
            { 48535, 10, -4 },
            { 40611, 10, -4 },
            { 6001, 10, -3 },
            { 74551, 10, -4 },
            { 31951, 10, -4 },
            { 6001, 10, -3 },
            { 45981, 10, -4 },
            { 88564, 10, -4 },
            { 105509, 10, -4 },
            { 102576, 10, -4 },
            { 169, 10, -2 },
            { 14631, 10, -4 },
            { 231, 10, -2 },
            { 121621, 10, -4 },
            { 118688, 10, -4 }
          },
          y {
            { 39238, 10, -4 },
            { 13662, 10, -4 },
            { -10132, 10, -4 },
            { -16283, 10, -4 },
            { -26283, 10, -4 },
            { -16283, 10, -4 },
            { 7081, 10, -4 },
            { 24876, 10, -4 },
            { 25922, 10, -4 },
            { 3717, 10, -4 },
            { -1283, 10, -4 },
            { -351, 10, -4 },
            { -11283, 10, -4 },
            { 15741, 10, -4 },
            { -26283, 10, -4 },
            { -31283, 10, -4 },
            { -31283, 10, -4 },
            { -41283, 10, -4 },
            { -41283, 10, -4 },
            { -46283, 10, -4 },
            { 36102, 10, -4 },
            { 35057, 10, -4 },
            { 28012, 10, -4 },
            { 45238, 10, -4 },
            { -31283, 10, -4 },
            { 29058, 10, -4 },
            { 46283, 10, -4 },
            { 38193, 10, -4 },
            { 7093, 10, -4 },
            { 4543, 10, -4 },
            { -236, 10, -3 },
            { -13183, 10, -4 },
            { -28183, 10, -4 },
            { 29892, 10, -4 },
            { -44383, 10, -4 },
            { -44383, 10, -4 },
            { -52483, 10, -4 },
            { 40073, 10, -4 },
            { 22348, 10, -4 },
            { 50254, 10, -4 },
            { -25914, 10, -4 },
            { -34383, 10, -4 },
            { -36653, 10, -4 },
            { 24042, 10, -4 },
            { 51947, 10, -4 }
          },
          style {
            annotation {
              crossed,
              wavy,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              9,
              10,
              15,
              15,
              16,
              17,
              18,
              19,
              21,
              21,
              23,
              24,
              26,
              27
            },
            aid2 {
              22,
              11,
              16,
              17,
              18,
              19,
              20,
              20,
              23,
              24,
              26,
              27,
              28,
              28
            }
          }
        }
      }
    }
  },
  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 { 622, 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 5
    },
    {
      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 7
    },
    {
      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 '00000371E07BB000440000000000000000000000000100000000306000
000000000000014000001E06180000000C0EC5D826B3C682E20408A80235737400921801612710
088801276E980E26B2E5B39B85302864DC11D8E80795C0000E0400000000001000080000000000
2000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "2-[2-[2-[(4-chlorophenyl)methylene]hydrazino]-4-oxo-thiazol-
5-yl]-N-(2-methoxyphenyl)acetamide"
    },
    {
      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 "2-[2-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-4-oxo-5-thi
azolyl]-N-(2-methoxyphenyl)acetamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "2-[2-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-4-oxo-1,3-t
hiazol-5-yl]-N-(2-methoxyphenyl)acetamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "2-[2-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-4-oxidanyli
dene-1,3-thiazol-5-yl]-N-(2-methoxyphenyl)ethanamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "2-[2-[N
'-(4-chlorobenzylidene)hydrazino]-4-keto-2-thiazolin-5-yl]-N-(2-methoxyphenyl)
acetamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "InChI=1S/C19H17ClN4O3S/c1-27-15-5-3-2-4-14(15)22-17(25)10-16
-18(26)23-19(28-16)24-21-11-12-6-8-13(20)9-7-12/h2-9,11,16H,10H2,1H3,(H,22,25)
(H,23,24,26)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "QMJNFLSPWIWYOU-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 { 32, 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 { 416070989, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C19H17ClN4O3S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 41688128, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "COC1=CC=CC=C1NC(=O)CC2C(=O)N=C(S2)NN=CC3=CC=C(C=C3)Cl"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "COC1=CC=CC=C1NC(=O)CC2C(=O)N=C(S2)NN=CC3=CC=C(C=C3)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 { 117, 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 { 416070989, 10, -6 }
    }
  },
  count {
    heavy-atom 28,
    atom-chiral 1,
    atom-chiral-def 0,
    atom-chiral-undef 1,
    bond-chiral 1,
    bond-chiral-def 0,
    bond-chiral-undef 1,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 15
  }
}