PC-Compound ::= {
  id {
    id cid 70549366
  },
  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 {
      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,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      4,
      5,
      6,
      6,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      15,
      15,
      15,
      17,
      18,
      18,
      18,
      19,
      19,
      21,
      21,
      22,
      22,
      23,
      23,
      24,
      24,
      25
    },
    aid2 {
      10,
      12,
      14,
      16,
      35,
      16,
      17,
      20,
      41,
      20,
      10,
      13,
      14,
      11,
      17,
      30,
      11,
      26,
      14,
      27,
      13,
      15,
      16,
      28,
      29,
      31,
      32,
      33,
      18,
      19,
      20,
      34,
      21,
      22,
      23,
      36,
      24,
      37,
      25,
      38,
      25,
      39,
      40
    },
    order {
      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,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 10,
      above 1,
      top 8,
      bottom 11,
      below 26,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 11,
      above 9,
      top 10,
      bottom 14,
      below 27,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 12,
      above 1,
      top 13,
      bottom 15,
      below 16,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 18,
      above 17,
      top 19,
      bottom 20,
      below 34,
      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
      },
      conformers {
        {
          x {
            { 92365, 10, -4 },
            { 65715, 10, -4 },
            { 105287, 10, -4 },
            { 115468, 10, -4 },
            { 53442, 10, -4 },
            { 44545, 10, -4 },
            { 61266, 10, -4 },
            { 82854, 10, -4 },
            { 65715, 10, -4 },
            { 82854, 10, -4 },
            { 72771, 10, -4 },
            { 98242, 10, -4 },
            { 92365, 10, -4 },
            { 72771, 10, -4 },
            { 106333, 10, -4 },
            { 106333, 10, -4 },
            { 5605, 10, -3 },
            { 48994, 10, -4 },
            { 39329, 10, -4 },
            { 51602, 10, -4 },
            { 36721, 10, -4 },
            { 32273, 10, -4 },
            { 27056, 10, -4 },
            { 22608, 10, -4 },
            { 2, 10, 0 },
            { 81542, 10, -4 },
            { 67041, 10, -4 },
            { 89843, 10, -4 },
            { 97734, 10, -4 },
            { 67332, 10, -4 },
            { 109977, 10, -4 },
            { 111349, 10, -4 },
            { 102688, 10, -4 },
            { 44619, 10, -4 },
            { 110303, 10, -4 },
            { 41096, 10, -4 },
            { 3389, 10, -3 },
            { 2544, 10, -3 },
            { 18233, 10, -4 },
            { 14008, 10, -4 },
            { 46162, 10, -4 }
          },
          y {
            { -1861, 10, -4 },
            { -22078, 10, -4 },
            { -25774, 10, -4 },
            { -11761, 10, -4 },
            { -10046, 10, -4 },
            { 23433, 10, -4 },
            { 18916, 10, -4 },
            { -14951, 10, -4 },
            { 2176, 10, -4 },
            { -4951, 10, -4 },
            { -4909, 10, -4 },
            { -9951, 10, -4 },
            { -18041, 10, -4 },
            { -14992, 10, -4 },
            { -4073, 10, -4 },
            { -15829, 10, -4 },
            { -392, 10, -4 },
            { 6693, 10, -4 },
            { 4125, 10, -4 },
            { 16347, 10, -4 },
            { -5529, 10, -4 },
            { 11211, 10, -4 },
            { -8097, 10, -4 },
            { 8642, 10, -4 },
            { -1012, 10, -4 },
            { 3447, 10, -4 },
            { -7276, 10, -4 },
            { -23705, 10, -4 },
            { -21141, 10, -4 },
            { 8162, 10, -4 },
            { -9089, 10, -4 },
            { -429, 10, -4 },
            { 943, 10, -4 },
            { 11086, 10, -4 },
            { -29418, 10, -4 },
            { -9922, 10, -4 },
            { 17196, 10, -4 },
            { -14083, 10, -4 },
            { 13035, 10, -4 },
            { -2604, 10, -4 },
            { 29418, 10, -4 }
          },
          style {
            annotation {
              wedge-down,
              wavy,
              wavy,
              wavy,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              10,
              11,
              12,
              18,
              19,
              19,
              21,
              22,
              23,
              24
            },
            aid2 {
              26,
              9,
              15,
              17,
              21,
              22,
              23,
              24,
              25,
              25
            }
          }
        }
      }
    }
  },
  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 { 62, 10, 1 }
    },
    {
      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 '00000371E07B3800400000000000000000000000580160000000300000
000580000000010000001E04100800000D28C5D804B20883C00208880221D21800020000600010
08888188008808603EA8953194600026F601A8880798C8E08E8000000000000000000000000000
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-phenyl-acetyl)amino]-3-methyl-7-oxo-4-t
hia-1-azabicyclo[3.2.0]heptane-3-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-1-oxo-2-phenylethyl)amino]-3-methyl-7-oxo
-4-thia-1-azabicyclo[3.2.0]heptane-3-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-phenylacetyl)amino]-3-methyl-7-oxo-4-th
ia-1-azabicyclo[3.2.0]heptane-3-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)-3-methyl-7-oxidanylidene-6-[(3-oxidanyl-3-oxidanylidene
-2-phenyl-propanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic 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-phenyl-acetyl)amino]-7-keto-3-methyl-4-
thia-1-azabicyclo[3.2.0]heptane-3-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/C16H16N2O6S/c1-16(15(23)24)7-18-12(20)10(13(18)25-1
6)17-11(19)9(14(21)22)8-5-3-2-4-6-8/h2-6,9-10,13H,7H2,1H3,(H,17,19)(H,21,22)(H
,23,24)/t9?,10?,13-,16?/m1/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "ZSFDKCDLQUDDTB-LDHXMIFWSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.11.26"
      },
      value fval { 12, 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 { 364072907, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C16H16N2O6S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 36437304, 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(CN2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)C(=O)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CC1(CN2[C@H](S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)C(=O)O"
    },
    {
      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 { 364072907, 10, -6 }
    }
  },
  count {
    heavy-atom 25,
    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
  }
}