PC-Compound ::= {
  id {
    id cid 70256963
  },
  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
    },
    element {
      f,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      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,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      15,
      15,
      16,
      16,
      17,
      17,
      17,
      18,
      18,
      19,
      20,
      20,
      20
    },
    aid2 {
      13,
      11,
      14,
      12,
      31,
      14,
      32,
      15,
      35,
      16,
      36,
      18,
      40,
      19,
      10,
      19,
      27,
      11,
      12,
      21,
      15,
      22,
      13,
      23,
      14,
      24,
      17,
      16,
      25,
      18,
      26,
      28,
      29,
      30,
      33,
      34,
      20,
      37,
      38,
      39
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      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,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 10,
      above 9,
      top 11,
      bottom 12,
      below 21,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 11,
      above 2,
      top 15,
      bottom 10,
      below 22,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 12,
      above 3,
      top 13,
      bottom 10,
      below 23,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 13,
      above 1,
      top 12,
      bottom 14,
      below 24,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 14,
      above 2,
      top 4,
      bottom 13,
      below 17,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 15,
      above 5,
      top 11,
      bottom 16,
      below 25,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 16,
      above 6,
      top 15,
      bottom 18,
      below 26,
      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
      },
      conformers {
        {
          x {
            { 85991, 10, -4 },
            { 6001, 10, -3 },
            { 85991, 10, -4 },
            { 73671, 10, -4 },
            { 5135, 10, -3 },
            { 4269, 10, -3 },
            { 25369, 10, -4 },
            { 85991, 10, -4 },
            { 68671, 10, -4 },
            { 68671, 10, -4 },
            { 6001, 10, -3 },
            { 77331, 10, -4 },
            { 77331, 10, -4 },
            { 68671, 10, -4 },
            { 5135, 10, -3 },
            { 4269, 10, -3 },
            { 63671, 10, -4 },
            { 3403, 10, -3 },
            { 77331, 10, -4 },
            { 77331, 10, -4 },
            { 63301, 10, -4 },
            { 52649, 10, -4 },
            { 77331, 10, -4 },
            { 77331, 10, -4 },
            { 5672, 10, -3 },
            { 48059, 10, -4 },
            { 63301, 10, -4 },
            { 58301, 10, -4 },
            { 60571, 10, -4 },
            { 6904, 10, -3 },
            { 9136, 10, -3 },
            { 70571, 10, -4 },
            { 38015, 10, -4 },
            { 30044, 10, -4 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 83531, 10, -4 },
            { 77331, 10, -4 },
            { 71131, 10, -4 },
            { 2, 10, 0 }
          },
          y {
            { -15485, 10, -4 },
            { -10485, 10, -4 },
            { 4515, 10, -4 },
            { -24145, 10, -4 },
            { 14515, 10, -4 },
            { -10485, 10, -4 },
            { -485, 10, -4 },
            { 14515, 10, -4 },
            { 14515, 10, -4 },
            { 4515, 10, -4 },
            { -485, 10, -4 },
            { -485, 10, -4 },
            { -10485, 10, -4 },
            { -15485, 10, -4 },
            { 4515, 10, -4 },
            { -485, 10, -4 },
            { -24145, 10, -4 },
            { 4515, 10, -4 },
            { 19515, 10, -4 },
            { 29515, 10, -4 },
            { 7615, 10, -4 },
            { -4735, 10, -4 },
            { 5715, 10, -4 },
            { -16685, 10, -4 },
            { 7615, 10, -4 },
            { -3585, 10, -4 },
            { 17615, 10, -4 },
            { -21045, 10, -4 },
            { -29515, 10, -4 },
            { -27245, 10, -4 },
            { 1415, 10, -4 },
            { -29515, 10, -4 },
            { 9264, 10, -4 },
            { 9264, 10, -4 },
            { 17615, 10, -4 },
            { -13585, 10, -4 },
            { 29515, 10, -4 },
            { 35715, 10, -4 },
            { 29515, 10, -4 },
            { 2615, 10, -4 }
          },
          style {
            annotation {
              wedge-down,
              wedge-down,
              wedge-up,
              wavy,
              wedge-down,
              wedge-up,
              wedge-down
            },
            aid1 {
              10,
              11,
              12,
              13,
              14,
              15,
              16
            },
            aid2 {
              9,
              22,
              3,
              1,
              4,
              5,
              6
            }
          }
        }
      }
    }
  },
  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 { 358, 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 8
    },
    {
      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 6
    },
    {
      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 4
    },
    {
      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 '00000371E0723900000000000000000000000000000000000000240000
000000000000000000001F0010080000083CE18006020802C00600080001101000000000000000
000080080000131002008000074000071600970001F0F0A7000000000000000000000000000000
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 "N-[(2R,3R,4R,6R)-5-fluoro-4,6-dihydroxy-6-methyl-2-[(1R,2R)-
1,2,3-trihydroxypropyl]tetrahydropyran-3-yl]acetamide"
    },
    {
      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 "N-[(2R,3R,4R,6R)-5-fluoro-4,6-dihydroxy-6-methyl-2-[(1R,2R)-
1,2,3-trihydroxypropyl]-3-oxanyl]acetamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "N-[(2R,3R,4R,6R)-5-fluoro-4,6-dihydroxy-6-methyl-2-[(1R,2R)-
1,2,3-trihydroxypropyl]oxan-3-yl]acetamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "N-[(2R,3R,4R,6R)-5-fluoranyl-6-methyl-4,6-bis(oxidanyl)-2-[(
1R,2R)-1,2,3-tris(oxidanyl)propyl]oxan-3-yl]ethanamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "N-[(2R,3R,4R,6R)-5-fluoro-4,6-dihydroxy-6-methyl-2-[(1R,2R)-
1,2,3-trihydroxypropyl]tetrahydropyran-3-yl]acetamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C11H20FNO7/c1-4(15)13-6-8(18)10(12)11(2,19)20-9(6)7
(17)5(16)3-14/h5-10,14,16-19H,3H2,1-2H3,(H,13,15)/t5-,6-,7-,8-,9-,10?,11-/m1/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "ACHUAUIEAIXOAO-ZDXPIZBTSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.11.26"
      },
      value fval { -26, 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 { 29712238, 10, -5 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C11H20FNO7"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 297277403, 10, -6 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CC(=O)NC1C(C(C(OC1C(C(CO)O)O)(C)O)F)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "CC(=O)N[C@@H]1[C@H](C([C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C)O)
F)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 { 14, 10, 1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 29712238, 10, -5 }
    }
  },
  count {
    heavy-atom 20,
    atom-chiral 7,
    atom-chiral-def 6,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}