PC-Compound ::= {
  id {
    id cid 46936585
  },
  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
    },
    element {
      p,
      f,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      1,
      1,
      2,
      3,
      3,
      4,
      5,
      5,
      6,
      7,
      8,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      17,
      17,
      19,
      19,
      20,
      20
    },
    aid2 {
      4,
      6,
      7,
      9,
      14,
      15,
      16,
      13,
      17,
      29,
      32,
      33,
      18,
      21,
      16,
      18,
      19,
      18,
      21,
      30,
      14,
      15,
      22,
      16,
      23,
      17,
      24,
      25,
      26,
      27,
      20,
      28,
      21,
      31
    },
    order {
      single,
      single,
      single,
      double,
      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
    }
  },
  stereo {
    tetrahedral {
      center 13,
      above 4,
      top 14,
      bottom 15,
      below 22,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 14,
      above 2,
      top 16,
      bottom 13,
      below 23,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 15,
      above 3,
      top 17,
      bottom 13,
      below 24,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 16,
      above 3,
      top 11,
      bottom 14,
      below 25,
      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
      },
      conformers {
        {
          x {
            { 34151, 10, -4 },
            { 23361, 10, -4 },
            { 49052, 10, -4 },
            { 30084, 10, -4 },
            { 61785, 10, -4 },
            { 38219, 10, -4 },
            { 25016, 10, -4 },
            { 23641, 10, -4 },
            { 43287, 10, -4 },
            { 40962, 10, -4 },
            { 40962, 10, -4 },
            { 32302, 10, -4 },
            { 35962, 10, -4 },
            { 32872, 10, -4 },
            { 45962, 10, -4 },
            { 40962, 10, -4 },
            { 5184, 10, -3 },
            { 32302, 10, -4 },
            { 49622, 10, -4 },
            { 49622, 10, -4 },
            { 40962, 10, -4 },
            { 29838, 10, -4 },
            { 31902, 10, -4 },
            { 52086, 10, -4 },
            { 46486, 10, -4 },
            { 46267, 10, -4 },
            { 53549, 10, -4 },
            { 54992, 10, -4 },
            { 65429, 10, -4 },
            { 26932, 10, -4 },
            { 54992, 10, -4 },
            { 34574, 10, -4 },
            { 2, 10, 0 }
          },
          y {
            { -29231, 10, -4 },
            { 595, 10, -4 },
            { -2495, 10, -4 },
            { -20096, 10, -4 },
            { -19051, 10, -4 },
            { -38367, 10, -4 },
            { -33299, 10, -4 },
            { 13383, 10, -4 },
            { -25164, 10, -4 },
            { 43383, 10, -4 },
            { 13383, 10, -4 },
            { 28383, 10, -4 },
            { -12006, 10, -4 },
            { -2495, 10, -4 },
            { -12006, 10, -4 },
            { 3383, 10, -4 },
            { -20096, 10, -4 },
            { 18383, 10, -4 },
            { 18383, 10, -4 },
            { 28383, 10, -4 },
            { 33383, 10, -4 },
            { -11036, 10, -4 },
            { 3629, 10, -4 },
            { -11036, 10, -4 },
            { 6197, 10, -4 },
            { -22814, 10, -4 },
            { -26056, 10, -4 },
            { 15283, 10, -4 },
            { -24066, 10, -4 },
            { 31483, 10, -4 },
            { 31483, 10, -4 },
            { -43383, 10, -4 },
            { -29654, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              wedge-up,
              wedge-up,
              wedge-up,
              wedge-down,
              aromatic,
              aromatic
            },
            aid1 {
              11,
              11,
              12,
              12,
              13,
              14,
              15,
              16,
              19,
              20
            },
            aid2 {
              18,
              19,
              18,
              21,
              4,
              2,
              17,
              11,
              20,
              21
            }
          }
        }
      }
    }
  },
  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 "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 522, 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 9
    },
    {
      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 4
    },
    {
      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 '00000371C0733D02000000000000000000000000000120000000200000
000000000000000000001F00100820000814E18006010003C00710884021565080800000000200
0800000800408110020080000E40000F17220300C0B03002000000000000000000000000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydro
xymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate"
    },
    {
      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 "[(2S,3R,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-4-fluoro-2-(hydro
xymethyl)-3-oxolanyl] dihydrogen phosphate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydro
xymethyl)oxolan-3-yl] dihydrogen phosphate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "[(2S,3R,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-fl
uoranyl-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "[(2S,3R,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-4-fluoro-2-methy
lol-tetrahydrofuran-3-yl] dihydrogen phosphate"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "InChI=1S/C9H12FN2O8P/c10-6-7(20-21(16,17)18)4(3-13)19-8(6)12
-2-1-5(14)11-9(12)15/h1-2,4,6-8,13H,3H2,(H,11,14,15)(H2,16,17,18)/t4-,6+,7+,8+
/m0/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "IFIXUMAFUNKIAA-MLQRGLMKSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { -26, 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 { 32603153, 10, -5 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C9H12FN2O8P"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 326172345, 10, -6 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)OP(=O)(O)O)F"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@@H](O2)CO)OP(=O)(O)O
)F"
    },
    {
      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 { 146, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 32603153, 10, -5 }
    }
  },
  count {
    heavy-atom 21,
    atom-chiral 4,
    atom-chiral-def 4,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 3
  }
}