PC-Compound ::= {
  id {
    id cid 4117811
  },
  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
    },
    element {
      cl,
      s,
      o,
      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,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      3,
      4,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      14,
      15,
      16,
      16,
      18,
      18,
      18,
      20,
      20,
      21
    },
    aid2 {
      16,
      19,
      20,
      9,
      13,
      15,
      17,
      12,
      14,
      15,
      17,
      19,
      37,
      19,
      21,
      10,
      12,
      22,
      11,
      23,
      24,
      13,
      25,
      26,
      27,
      28,
      29,
      30,
      17,
      31,
      32,
      16,
      18,
      33,
      34,
      35,
      36,
      21,
      38,
      39
    },
    order {
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 9,
      above 3,
      top 10,
      bottom 12,
      below 22,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 16,
      above 1,
      top 15,
      bottom 18,
      below 33,
      parity any,
      type tetrahedral
    }
  },
  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
      },
      conformers {
        {
          x {
            { 85812, 10, -4 },
            { 2809, 10, -3 },
            { 63143, 10, -4 },
            { 70949, 10, -4 },
            { 40339, 10, -4 },
            { 5936, 10, -3 },
            { 45691, 10, -4 },
            { 3309, 10, -3 },
            { 54007, 10, -4 },
            { 47316, 10, -4 },
            { 52316, 10, -4 },
            { 51928, 10, -4 },
            { 62098, 10, -4 },
            { 57281, 10, -4 },
            { 6887, 10, -3 },
            { 76302, 10, -4 },
            { 4777, 10, -3 },
            { 74223, 10, -4 },
            { 3618, 10, -3 },
            { 2, 10, 0 },
            { 2309, 10, -3 },
            { 58826, 10, -4 },
            { 43168, 10, -4 },
            { 423, 10, -2 },
            { 46652, 10, -4 },
            { 54232, 10, -4 },
            { 48643, 10, -4 },
            { 4618, 10, -3 },
            { 62746, 10, -4 },
            { 68298, 10, -4 },
            { 63477, 10, -4 },
            { 58144, 10, -4 },
            { 77591, 10, -4 },
            { 80287, 10, -4 },
            { 72934, 10, -4 },
            { 68158, 10, -4 },
            { 50298, 10, -4 },
            { 14103, 10, -4 },
            { 19446, 10, -4 }
          },
          y {
            { -834, 10, -4 },
            { 18521, 10, -4 },
            { -21885, 10, -4 },
            { -14216, 10, -4 },
            { 4836, 10, -4 },
            { -1345, 10, -4 },
            { 21308, 10, -4 },
            { 33909, 10, -4 },
            { -17818, 10, -4 },
            { -25249, 10, -4 },
            { -33909, 10, -4 },
            { -8036, 10, -4 },
            { -3183, 10, -3 },
            { 8437, 10, -4 },
            { -4435, 10, -4 },
            { 2256, 10, -4 },
            { 11527, 10, -4 },
            { 12038, 10, -4 },
            { 24399, 10, -4 },
            { 24399, 10, -4 },
            { 33909, 10, -4 },
            { -13916, 10, -4 },
            { -20641, 10, -4 },
            { -28893, 10, -4 },
            { -36431, 10, -4 },
            { -39806, 10, -4 },
            { -2778, 10, -4 },
            { -10359, 10, -4 },
            { -37996, 10, -4 },
            { -3183, 10, -3 },
            { 8653, 10, -4 },
            { 14576, 10, -4 },
            { -3808, 10, -4 },
            { 13327, 10, -4 },
            { 18102, 10, -4 },
            { 10749, 10, -4 },
            { 25457, 10, -4 },
            { 22483, 10, -4 },
            { 38925, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              wavy,
              wavy,
              aromatic
            },
            aid1 {
              2,
              2,
              8,
              8,
              9,
              16,
              20
            },
            aid2 {
              19,
              20,
              19,
              21,
              12,
              1,
              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 "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value fval { 386, 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 5
    },
    {
      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 1
    },
    {
      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 6
    },
    {
      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 '00000371E0733000440000000000000000000000000162400000000000
000000000000018000001E06100000000817E5C246AF9113C81408AC001137740000F0A9510A39
49400D982000C240020088205700000C1702900020901002000000000000000000000000000000
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 "2-chloro-N-[2-oxo-2-(thiazol-2-ylamino)ethyl]-N-(tetrahydrof
uran-2-ylmethyl)propanamide"
    },
    {
      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 "2-chloro-N-(2-oxolanylmethyl)-N-[2-oxo-2-(2-thiazolylamino)e
thyl]propanamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "2-chloro-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-yla
mino)ethyl]propanamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "2-chloranyl-N-[2-oxidanylidene-2-(1,3-thiazol-2-ylamino)ethy
l]-N-(oxolan-2-ylmethyl)propanamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "2-chloro-N-[2-keto-2-(thiazol-2-ylamino)ethyl]-N-(tetrahydro
furfuryl)propionamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "InChI=1S/C13H18ClN3O3S/c1-9(14)12(19)17(7-10-3-2-5-20-10)8-1
1(18)16-13-15-4-6-21-13/h4,6,9-10H,2-3,5,7-8H2,1H3,(H,15,16,18)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "CLBVYLMUZJEZOM-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 { 14, 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 { 33107574, 10, -5 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value sval "C13H18ClN3O3S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 33181832, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "CC(C(=O)N(CC1CCCO1)CC(=O)NC2=NC=CS2)Cl"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "CC(C(=O)N(CC1CCCO1)CC(=O)NC2=NC=CS2)Cl"
    },
    {
      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 { 998, 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 { 33107574, 10, -5 }
    }
  },
  count {
    heavy-atom 21,
    atom-chiral 2,
    atom-chiral-def 0,
    atom-chiral-undef 2,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 5
  }
}