PC-Compound ::= {
  id {
    id cid 70561274
  },
  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
    },
    element {
      cl,
      s,
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      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,
      4,
      5,
      6,
      7,
      7,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      14,
      14,
      16,
      16,
      16,
      17,
      17,
      17,
      19,
      20,
      20,
      20,
      21,
      21,
      23,
      23,
      24,
      24,
      25,
      25,
      26,
      26
    },
    aid2 {
      27,
      11,
      12,
      15,
      18,
      39,
      18,
      19,
      22,
      44,
      22,
      11,
      13,
      15,
      14,
      19,
      37,
      14,
      28,
      13,
      16,
      17,
      18,
      29,
      15,
      30,
      31,
      32,
      36,
      33,
      34,
      35,
      20,
      21,
      22,
      38,
      23,
      24,
      25,
      40,
      26,
      41,
      27,
      42,
      27,
      43
    },
    order {
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      double,
      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,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 11,
      above 2,
      top 9,
      bottom 14,
      below 28,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 13,
      above 9,
      top 12,
      bottom 18,
      below 29,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 14,
      above 10,
      top 11,
      bottom 15,
      below 30,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 20,
      above 19,
      top 21,
      bottom 22,
      below 38,
      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,
        40,
        41,
        42,
        43,
        44
      },
      conformers {
        {
          x {
            { 2, 10, 0 },
            { 102029, 10, -4 },
            { 75379, 10, -4 },
            { 98428, 10, -4 },
            { 114901, 10, -4 },
            { 63107, 10, -4 },
            { 5421, 10, -3 },
            { 70931, 10, -4 },
            { 92519, 10, -4 },
            { 75379, 10, -4 },
            { 92519, 10, -4 },
            { 107907, 10, -4 },
            { 102029, 10, -4 },
            { 82436, 10, -4 },
            { 82436, 10, -4 },
            { 115997, 10, -4 },
            { 115997, 10, -4 },
            { 105119, 10, -4 },
            { 65715, 10, -4 },
            { 58658, 10, -4 },
            { 48994, 10, -4 },
            { 61266, 10, -4 },
            { 46386, 10, -4 },
            { 41937, 10, -4 },
            { 36721, 10, -4 },
            { 32273, 10, -4 },
            { 29665, 10, -4 },
            { 91206, 10, -4 },
            { 97645, 10, -4 },
            { 84826, 10, -4 },
            { 119641, 10, -4 },
            { 121013, 10, -4 },
            { 112353, 10, -4 },
            { 121013, 10, -4 },
            { 119641, 10, -4 },
            { 112353, 10, -4 },
            { 76996, 10, -4 },
            { 57041, 10, -4 },
            { 100344, 10, -4 },
            { 50761, 10, -4 },
            { 43554, 10, -4 },
            { 35104, 10, -4 },
            { 27898, 10, -4 },
            { 55827, 10, -4 }
          },
          y {
            { 2151, 10, -4 },
            { 387, 10, -3 },
            { -16347, 10, -4 },
            { -29252, 10, -4 },
            { -239, 10, -2 },
            { -4315, 10, -4 },
            { 29164, 10, -4 },
            { 24646, 10, -4 },
            { -922, 10, -3 },
            { 7907, 10, -4 },
            { 78, 10, -3 },
            { -422, 10, -3 },
            { -1231, 10, -3 },
            { 821, 10, -4 },
            { -9262, 10, -4 },
            { 1658, 10, -4 },
            { -10098, 10, -4 },
            { -21821, 10, -4 },
            { 5338, 10, -4 },
            { 12424, 10, -4 },
            { 9856, 10, -4 },
            { 22078, 10, -4 },
            { 202, 10, -4 },
            { 16941, 10, -4 },
            { -2367, 10, -4 },
            { 14373, 10, -4 },
            { 4719, 10, -4 },
            { 9178, 10, -4 },
            { -16694, 10, -4 },
            { 6542, 10, -4 },
            { -3358, 10, -4 },
            { 5302, 10, -4 },
            { -15114, 10, -4 },
            { -13742, 10, -4 },
            { -5082, 10, -4 },
            { 6674, 10, -4 },
            { 13892, 10, -4 },
            { 6439, 10, -4 },
            { -35149, 10, -4 },
            { -4191, 10, -4 },
            { 22927, 10, -4 },
            { -8352, 10, -4 },
            { 18766, 10, -4 },
            { 35149, 10, -4 }
          },
          style {
            annotation {
              wedge-down,
              wavy,
              wavy,
              wavy,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              11,
              13,
              14,
              20,
              21,
              21,
              23,
              24,
              25,
              26
            },
            aid2 {
              28,
              18,
              10,
              19,
              23,
              24,
              25,
              26,
              27,
              27
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2012.11.26"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 678, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 7
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 3
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 5
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value binary '00000371E07B3800440000000000000000000000580160000000300000
000580000000010000001E06100800000D2AC5D824B20883C00208880221D21800020000600510
0888818802880A603EA9973194600026F601B8880798C8E08E8400000000000000080000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "(5R)-6-[[2-carboxy-2-(4-chlorophenyl)acetyl]amino]-3,3-dimet
hyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "(5R)-6-[[2-carboxy-2-(4-chlorophenyl)-1-oxoethyl]amino]-3,3-
dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "(5R)-6-[[2-carboxy-2-(4-chlorophenyl)acetyl]amino]-3,3-dimet
hyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "(5R)-6-[[2-(4-chlorophenyl)-3-oxidanyl-3-oxidanylidene-propa
noyl]amino]-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-c
arboxylic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "(5R)-6-[[2-carboxy-2-(4-chlorophenyl)acetyl]amino]-7-keto-3,
3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C17H17ClN2O6S/c1-17(2)11(16(25)26)20-13(22)10(14(20
)27-17)19-12(21)9(15(23)24)7-3-5-8(18)6-4-7/h3-6,9-11,14H,1-2H3,(H,19,21)(H,23
,24)(H,25,26)/t9?,10?,11?,14-/m1/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "RSKPAHFILPVBEW-FOQMGDCRSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.11.26"
      },
      value fval { 18, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 412049585, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C17H17ClN2O6S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 41284468, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)Cl)C(=O)O)C(=O)O)C"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CC1(C(N2[C@H](S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)Cl)C(=O)O)C(=O)
O)C"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 149, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 412049585, 10, -6 }
    }
  },
  count {
    heavy-atom 27,
    atom-chiral 4,
    atom-chiral-def 1,
    atom-chiral-undef 3,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 4
  }
}