PC-Compound ::= {
  id {
    id cid 65091
  },
  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 {
      p,
      p,
      p,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      n,
      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,
      1,
      1,
      2,
      2,
      2,
      2,
      3,
      3,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      8,
      9,
      12,
      14,
      15,
      17,
      17,
      17,
      18,
      18,
      19,
      19,
      19,
      20,
      20,
      20,
      21,
      21,
      22,
      22,
      22,
      23,
      24,
      24,
      25,
      25,
      27,
      27
    },
    aid2 {
      6,
      7,
      9,
      10,
      7,
      11,
      12,
      13,
      11,
      14,
      15,
      16,
      21,
      23,
      20,
      36,
      24,
      26,
      39,
      42,
      43,
      44,
      23,
      25,
      26,
      26,
      28,
      28,
      40,
      41,
      21,
      22,
      29,
      24,
      30,
      23,
      31,
      32,
      33,
      34,
      35,
      27,
      37,
      28,
      38
    },
    order {
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 20,
      above 5,
      top 22,
      bottom 21,
      below 29,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 21,
      above 4,
      top 20,
      bottom 24,
      below 30,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 23,
      above 4,
      top 17,
      bottom 22,
      below 33,
      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,
        41,
        42,
        43,
        44
      },
      conformers {
        {
          x {
            { 64021, 10, -4 },
            { 79844, 10, -4 },
            { 95668, 10, -4 },
            { 45411, 10, -4 },
            { 26443, 10, -4 },
            { 58144, 10, -4 },
            { 69899, 10, -4 },
            { 2, 10, 0 },
            { 72112, 10, -4 },
            { 55931, 10, -4 },
            { 8979, 10, -3 },
            { 8089, 10, -3 },
            { 78799, 10, -4 },
            { 101545, 10, -4 },
            { 103758, 10, -4 },
            { 87577, 10, -4 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 3732, 10, -3 },
            { 3232, 10, -3 },
            { 4232, 10, -3 },
            { 2923, 10, -3 },
            { 3732, 10, -3 },
            { 48198, 10, -4 },
            { 45981, 10, -4 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 35135, 10, -4 },
            { 48444, 10, -4 },
            { 2613, 10, -3 },
            { 23566, 10, -4 },
            { 42845, 10, -4 },
            { 42626, 10, -4 },
            { 49907, 10, -4 },
            { 20277, 10, -4 },
            { 5135, 10, -3 },
            { 5135, 10, -3 },
            { 71464, 10, -4 },
            { 4269, 10, -3 },
            { 31951, 10, -4 },
            { 75874, 10, -4 },
            { 107711, 10, -4 },
            { 10311, 10, -3 }
          },
          y {
            { -25722, 10, -4 },
            { -32767, 10, -4 },
            { -39812, 10, -4 },
            { -1076, 10, -4 },
            { -18677, 10, -4 },
            { -17632, 10, -4 },
            { -33812, 10, -4 },
            { 14802, 10, -4 },
            { -19844, 10, -4 },
            { -316, 10, -2 },
            { -31721, 10, -4 },
            { -42712, 10, -4 },
            { -22821, 10, -4 },
            { -47902, 10, -4 },
            { -33934, 10, -4 },
            { -45689, 10, -4 },
            { 14802, 10, -4 },
            { 29802, 10, -4 },
            { 44802, 10, -4 },
            { -10587, 10, -4 },
            { -10587, 10, -4 },
            { -1076, 10, -4 },
            { 4802, 10, -4 },
            { -18677, 10, -4 },
            { 19802, 10, -4 },
            { 19802, 10, -4 },
            { 29802, 10, -4 },
            { 34802, 10, -4 },
            { -16111, 10, -4 },
            { -9617, 10, -4 },
            { 4293, 10, -4 },
            { -3598, 10, -4 },
            { 7616, 10, -4 },
            { -21395, 10, -4 },
            { -24637, 10, -4 },
            { -18029, 10, -4 },
            { 16702, 10, -4 },
            { 32902, 10, -4 },
            { -13678, 10, -4 },
            { 47902, 10, -4 },
            { 47902, 10, -4 },
            { -46356, 10, -4 },
            { -47254, 10, -4 },
            { -27768, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              wedge-up,
              wedge-down,
              wedge-down,
              aromatic,
              aromatic
            },
            aid1 {
              17,
              17,
              18,
              18,
              20,
              21,
              23,
              25,
              27
            },
            aid2 {
              25,
              26,
              26,
              28,
              5,
              24,
              17,
              27,
              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 { 823, 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 13
    },
    {
      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 6
    },
    {
      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 8
    },
    {
      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 '00000371E0733C03000000000000000000000000000120000000200000
000000000000000000001E00100820000814E18006010003400710A84022667480800001000200
0800001800108110020080000E4000071602030000B03002000000000000000000000000000000
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 "[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetr
ahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen 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 "[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-hydroxy-2-oxo
lanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan
-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-o
xidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-hydroxy-tet
rahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen 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/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8
)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,
21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,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 "RGWHQCVHVJXOKC-SHYZEUOFSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { -56, 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 { 466989597, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C9H16N3O13P3"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 467156926, 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(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(
=O)(O)O)O"
    },
    {
      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 { 248, 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 { 466989597, 10, -6 }
    }
  },
  count {
    heavy-atom 28,
    atom-chiral 3,
    atom-chiral-def 3,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 3
  }
}