PC-Compound ::= {
  id {
    id cid 49795738
  },
  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
    },
    element {
      cl,
      cl,
      s,
      o,
      o,
      o,
      o,
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      14,
      14,
      16,
      16,
      17,
      19,
      19,
      19,
      20,
      20,
      21,
      21,
      22,
      22,
      23,
      24,
      25
    },
    aid2 {
      23,
      24,
      15,
      17,
      11,
      13,
      10,
      33,
      14,
      34,
      18,
      15,
      16,
      18,
      19,
      38,
      11,
      12,
      26,
      14,
      27,
      13,
      28,
      29,
      15,
      30,
      31,
      32,
      17,
      18,
      35,
      20,
      36,
      37,
      21,
      22,
      24,
      39,
      23,
      40,
      25,
      25,
      41
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single
    }
  },
  stereo {
    tetrahedral {
      center 10,
      above 5,
      top 12,
      bottom 11,
      below 26,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 11,
      above 4,
      top 10,
      bottom 14,
      below 27,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 13,
      above 4,
      top 12,
      bottom 15,
      below 30,
      parity clockwise,
      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,
        40,
        41
      },
      conformers {
        {
          x {
            { 54641, 10, -4 },
            { 2, 10, 0 },
            { 65468, 10, -4 },
            { 85413, 10, -4 },
            { 1049, 10, -2 },
            { 112136, 10, -4 },
            { 3732, 10, -3 },
            { 63776, 10, -4 },
            { 45981, 10, -4 },
            { 9624, 10, -3 },
            { 95195, 10, -4 },
            { 87104, 10, -4 },
            { 80413, 10, -4 },
            { 102626, 10, -4 },
            { 70468, 10, -4 },
            { 54641, 10, -4 },
            { 55686, 10, -4 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 2866, 10, -3 },
            { 3732, 10, -3 },
            { 10144, 10, -3 },
            { 9359, 10, -3 },
            { 90204, 10, -4 },
            { 82088, 10, -4 },
            { 75784, 10, -4 },
            { 9774, 10, -3 },
            { 105537, 10, -4 },
            { 1049, 10, -2 },
            { 116744, 10, -4 },
            { 51079, 10, -4 },
            { 352, 10, -2 },
            { 31215, 10, -4 },
            { 5135, 10, -3 },
            { 23291, 10, -4 },
            { 5135, 10, -3 },
            { 3732, 10, -3 }
          },
          y {
            { -33441, 10, -4 },
            { -33441, 10, -4 },
            { 28583, 10, -4 },
            { 10217, 10, -4 },
            { 27241, 10, -4 },
            { 8695, 10, -4 },
            { 16559, 10, -4 },
            { 12491, 10, -4 },
            { 1559, 10, -4 },
            { 22241, 10, -4 },
            { 12296, 10, -4 },
            { 26309, 10, -4 },
            { 18877, 10, -4 },
            { 5605, 10, -4 },
            { 19923, 10, -4 },
            { 16559, 10, -4 },
            { 26504, 10, -4 },
            { 11559, 10, -4 },
            { -3441, 10, -4 },
            { -13441, 10, -4 },
            { -18441, 10, -4 },
            { -18441, 10, -4 },
            { -28441, 10, -4 },
            { -28441, 10, -4 },
            { -33441, 10, -4 },
            { 18865, 10, -4 },
            { 6307, 10, -4 },
            { 31678, 10, -4 },
            { 29953, 10, -4 },
            { 11749, 10, -4 },
            { 1788, 10, -4 },
            { 131, 10, -4 },
            { 33441, 10, -4 },
            { 4546, 10, -4 },
            { 30652, 10, -4 },
            { 2385, 10, -4 },
            { -4518, 10, -4 },
            { -1541, 10, -4 },
            { -15341, 10, -4 },
            { -15341, 10, -4 },
            { -39641, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              wedge-down,
              wedge-up,
              wedge-up,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              3,
              3,
              8,
              8,
              10,
              11,
              13,
              16,
              20,
              20,
              21,
              22,
              23,
              24
            },
            aid2 {
              15,
              17,
              15,
              16,
              5,
              14,
              30,
              17,
              21,
              22,
              24,
              23,
              25,
              25
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2010.09.21"
      },
      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 { 465, 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 6
    },
    {
      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 3
    },
    {
      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 5
    },
    {
      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 '00000371E07B3800460000000000000000000000000162400000300000
00000000000001C000001E06100800000C1EE5DE26B08192C81608AC032572540482F0A0670F38
008895B826C80B7022A19331976008658600BB8887B0F0060E0000002000800000000000400100
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 "N-[(3,5-dichlorophenyl)methyl]-2-[(2S,4S,5R)-4-hydroxy-5-(hy
droxymethyl)tetrahydrofuran-2-yl]thiazole-4-carboxamide"
    },
    {
      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 "N-[(3,5-dichlorophenyl)methyl]-2-[(2S,4S,5R)-4-hydroxy-5-(hy
droxymethyl)-2-oxolanyl]-4-thiazolecarboxamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "N-[(3,5-dichlorophenyl)methyl]-2-[(2S,4S,5R)-4-hydroxy-5-(hy
droxymethyl)oxolan-2-yl]-1,3-thiazole-4-carboxamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "N-[[3,5-bis(chloranyl)phenyl]methyl]-2-[(2S,4S,5R)-5-(hydrox
ymethyl)-4-oxidanyl-oxolan-2-yl]-1,3-thiazole-4-carboxamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "N-(3,5-dichlorobenzyl)-2-[(2S,4S,5R)-4-hydroxy-5-methylol-te
trahydrofuran-2-yl]thiazole-4-carboxamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "InChI=1S/C16H16Cl2N2O4S/c17-9-1-8(2-10(18)3-9)5-19-15(23)11-
7-25-16(20-11)13-4-12(22)14(6-21)24-13/h1-3,7,12-14,21-22H,4-6H2,(H,19,23)/t12
-,13-,14+/m0/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "OKRCOVIDRRTFOQ-MELADBBJSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.05.21"
      },
      value fval { 25, 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 { 402020783, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value sval "C16H16Cl2N2O4S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 40328024, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "C1C(C(OC1C2=NC(=CS2)C(=O)NCC3=CC(=CC(=C3)Cl)Cl)CO)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "C1[C@@H]([C@H](O[C@@H]1C2=NC(=CS2)C(=O)NCC3=CC(=CC(=C3)Cl)Cl
)CO)O"
    },
    {
      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 { 12, 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 { 402020783, 10, -6 }
    }
  },
  count {
    heavy-atom 25,
    atom-chiral 3,
    atom-chiral-def 3,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}