PC-Compound ::= {
  id {
    id cid 307553
  },
  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
    },
    element {
      cl,
      s,
      o,
      n,
      n,
      n,
      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,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      11,
      11,
      11,
      12,
      12,
      13,
      16,
      16,
      17
    },
    aid2 {
      10,
      15,
      16,
      14,
      7,
      14,
      19,
      14,
      15,
      25,
      15,
      17,
      8,
      9,
      10,
      11,
      12,
      18,
      13,
      20,
      21,
      22,
      13,
      23,
      24,
      17,
      26,
      27
    },
    order {
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      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
      },
      conformers {
        {
          x {
            { 2, 10, 0 },
            { 63776, 10, -4 },
            { 54641, 10, -4 },
            { 3732, 10, -3 },
            { 45981, 10, -4 },
            { 55686, 10, -4 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 2866, 10, -3 },
            { 2, 10, 0 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 45981, 10, -4 },
            { 54641, 10, -4 },
            { 70468, 10, -4 },
            { 65468, 10, -4 },
            { 5135, 10, -3 },
            { 31951, 10, -4 },
            { 231, 10, -2 },
            { 14631, 10, -4 },
            { 169, 10, -2 },
            { 5135, 10, -3 },
            { 3732, 10, -3 },
            { 40611, 10, -4 },
            { 76634, 10, -4 },
            { 6799, 10, -3 }
          },
          y {
            { -31012, 10, -4 },
            { 14921, 10, -4 },
            { -1012, 10, -4 },
            { -1012, 10, -4 },
            { 13988, 10, -4 },
            { 28933, 10, -4 },
            { -11012, 10, -4 },
            { -16012, 10, -4 },
            { -16012, 10, -4 },
            { -26012, 10, -4 },
            { -11012, 10, -4 },
            { -26012, 10, -4 },
            { -31012, 10, -4 },
            { 3988, 10, -4 },
            { 18988, 10, -4 },
            { 22352, 10, -4 },
            { 31012, 10, -4 },
            { -12912, 10, -4 },
            { 2088, 10, -4 },
            { -5643, 10, -4 },
            { -7912, 10, -4 },
            { -16382, 10, -4 },
            { -29112, 10, -4 },
            { -37212, 10, -4 },
            { 17088, 10, -4 },
            { 21704, 10, -4 },
            { 36676, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              2,
              2,
              6,
              6,
              7,
              7,
              8,
              9,
              10,
              12,
              16
            },
            aid2 {
              15,
              16,
              15,
              17,
              8,
              9,
              10,
              12,
              13,
              13,
              17
            }
          }
        }
      }
    }
  },
  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 "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value fval { 279, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 3
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 2
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 2
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value binary '00000371C0732000440000000000000000000000000160000000300000
00000000000001C000001E06100000000C0AC55A24BFD192C81008AC023467740082F0A9710F39
49C80C186688882022C1939184200868950248C8271080000E0000000002030000000000000406
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "1-(3-chloro-2-methyl-phenyl)-3-thiazol-2-yl-urea"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "1-(3-chloro-2-methylphenyl)-3-(2-thiazolyl)urea"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "1-(3-chloro-2-methylphenyl)-3-(1,3-thiazol-2-yl)urea"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "1-(3-chloranyl-2-methyl-phenyl)-3-(1,3-thiazol-2-yl)urea"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "1-(3-chloro-2-methyl-phenyl)-3-thiazol-2-yl-urea"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "InChI=1S/C11H10ClN3OS/c1-7-8(12)3-2-4-9(7)14-10(16)15-11-13-
5-6-17-11/h2-6H,1H3,(H2,13,14,15,16)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "UMOGGTFTJKZJCN-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.05.21"
      },
      value fval { 28, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 267023311, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value sval "C11H10ClN3OS"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 2677346, 10, -4 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "CC1=C(C=CC=C1Cl)NC(=O)NC2=NC=CS2"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "CC1=C(C=CC=C1Cl)NC(=O)NC2=NC=CS2"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value fval { 823, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 267023311, 10, -6 }
    }
  },
  count {
    heavy-atom 17,
    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 5
  }
}