PC-Compound ::= {
  id {
    id cid 5310428
  },
  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,
      45
    },
    element {
      s,
      f,
      o,
      o,
      o,
      n,
      n,
      c,
      c,
      c,
      c,
      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,
      1,
      2,
      3,
      3,
      4,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      12,
      13,
      14,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      17,
      19,
      19,
      20,
      21,
      21,
      22,
      23,
      23,
      24,
      25,
      25,
      26,
      26,
      27,
      27,
      28
    },
    aid2 {
      8,
      12,
      24,
      13,
      22,
      11,
      18,
      10,
      11,
      14,
      18,
      23,
      41,
      9,
      13,
      29,
      11,
      30,
      31,
      12,
      15,
      16,
      17,
      18,
      32,
      33,
      19,
      34,
      20,
      35,
      21,
      36,
      20,
      37,
      38,
      22,
      39,
      40,
      24,
      25,
      26,
      27,
      42,
      28,
      43,
      28,
      44,
      45
    },
    order {
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 8,
      above 1,
      top 9,
      bottom 13,
      below 29,
      parity any,
      type tetrahedral
    }
  },
  coords {
    {
      type {
        twod,
        submitted
      },
      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,
        45
      },
      conformers {
        {
          x {
            { 49488, 10, -4 },
            { 51058, 10, -4 },
            { 23514, 10, -4 },
            { 33504, 10, -4 },
            { 34827, 10, -4 },
            { 49488, 10, -4 },
            { 46608, 10, -4 },
            { 39739, 10, -4 },
            { 354, 10, -2 },
            { 57306, 10, -4 },
            { 39739, 10, -4 },
            { 57306, 10, -4 },
            { 33504, 10, -4 },
            { 51713, 10, -4 },
            { 66246, 10, -4 },
            { 66246, 10, -4 },
            { 36164, 10, -4 },
            { 44382, 10, -4 },
            { 75306, 10, -4 },
            { 75306, 10, -4 },
            { 27818, 10, -4 },
            { 2, 10, 0 },
            { 39277, 10, -4 },
            { 41502, 10, -4 },
            { 29722, 10, -4 },
            { 34172, 10, -4 },
            { 22391, 10, -4 },
            { 24616, 10, -4 },
            { 41786, 10, -4 },
            { 30552, 10, -4 },
            { 30552, 10, -4 },
            { 57426, 10, -4 },
            { 55077, 10, -4 },
            { 66174, 10, -4 },
            { 66174, 10, -4 },
            { 41969, 10, -4 },
            { 80664, 10, -4 },
            { 80664, 10, -4 },
            { 2754, 10, -3 },
            { 14023, 10, -4 },
            { 52532, 10, -4 },
            { 28342, 10, -4 },
            { 35552, 10, -4 },
            { 16466, 10, -4 },
            { 20071, 10, -4 }
          },
          y {
            { -25691, 10, -4 },
            { 42578, 10, -4 },
            { -30835, 10, -4 },
            { 2372, 10, -4 },
            { 10383, 10, -4 },
            { -3221, 10, -4 },
            { 2308, 10, -3 },
            { -23465, 10, -4 },
            { -14456, 10, -4 },
            { -9456, 10, -4 },
            { -5446, 10, -4 },
            { -19456, 10, -4 },
            { -31284, 10, -4 },
            { 6529, 10, -4 },
            { -4109, 10, -4 },
            { -24802, 10, -4 },
            { -40923, 10, -4 },
            { 1333, 10, -3 },
            { -9248, 10, -4 },
            { -19664, 10, -4 },
            { -46432, 10, -4 },
            { -40197, 10, -4 },
            { 29881, 10, -4 },
            { 3963, 10, -3 },
            { 26934, 10, -4 },
            { 46432, 10, -4 },
            { 33735, 10, -4 },
            { 43485, 10, -4 },
            { -29317, 10, -4 },
            { -1059, 10, -3 },
            { -18321, 10, -4 },
            { 412, 10, -3 },
            { 11737, 10, -4 },
            { 2091, 10, -4 },
            { -31002, 10, -4 },
            { -43102, 10, -4 },
            { -6127, 10, -4 },
            { -22784, 10, -4 },
            { -52626, 10, -4 },
            { -41847, 10, -4 },
            { 24907, 10, -4 },
            { 20889, 10, -4 },
            { 52477, 10, -4 },
            { 31908, 10, -4 },
            { 47702, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              wavy,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              3,
              3,
              8,
              10,
              10,
              12,
              13,
              15,
              16,
              17,
              19,
              21,
              23,
              23,
              24,
              25,
              26,
              27
            },
            aid2 {
              13,
              22,
              13,
              12,
              15,
              16,
              17,
              19,
              20,
              21,
              20,
              22,
              24,
              25,
              26,
              27,
              28,
              28
            }
          }
        }
      }
    }
  },
  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 "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 578, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 5
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 1
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 4
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value binary '00000371E07B3100400000000000000000000000000120000000306000
00058000000001D000001F0410000000080CE5D00EB0C583C004488800AD52D000820800252A10
08881D8E6CC80C6632E4B5BB963928E4D611E8E987BFC820800000000000000100000000000000
0200000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "N-(2-fluorophenyl)-2-[2-(2-furyl)-4-oxo-2,3-dihydro-1,5-benz
othiazepin-5-yl]acetamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "N-(2-fluorophenyl)-2-[2-(2-furanyl)-4-oxo-2,3-dihydro-1,5-be
nzothiazepin-5-yl]acetamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "N-(2-fluorophenyl)-2-[2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-b
enzothiazepin-5-yl]acetamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "N-(2-fluorophenyl)-2-[2-(furan-2-yl)-4-oxidanylidene-2,3-dih
ydro-1,5-benzothiazepin-5-yl]ethanamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "N-(2-fluorophenyl)-2-[2-(2-furyl)-4-keto-2,3-dihydro-1,5-ben
zothiazepin-5-yl]acetamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "InChI=1S/C21H17FN2O3S/c22-14-6-1-2-7-15(14)23-20(25)13-24-16
-8-3-4-10-18(16)28-19(12-21(24)26)17-9-5-11-27-17/h1-11,19H,12-13H2,(H,23,25)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "GOLIVJCASUVNAR-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { 31, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 396094392, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C21H17FN2O3S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 396434683, 10, -6 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1C(SC2=CC=CC=C2N(C1=O)CC(=O)NC3=CC=CC=C3F)C4=CC=CO4"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1C(SC2=CC=CC=C2N(C1=O)CC(=O)NC3=CC=CC=C3F)C4=CC=CO4"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 878, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 396094392, 10, -6 }
    }
  },
  count {
    heavy-atom 28,
    atom-chiral 1,
    atom-chiral-def 0,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 6
  }
}