PC-Compound ::= {
  id {
    id cid 6083
  },
  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
    },
    element {
      p,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      6,
      7,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      16,
      17,
      17,
      18,
      18,
      19,
      20,
      21,
      23
    },
    aid2 {
      5,
      6,
      7,
      8,
      16,
      17,
      14,
      30,
      15,
      31,
      18,
      37,
      36,
      16,
      19,
      20,
      20,
      21,
      19,
      23,
      22,
      23,
      22,
      34,
      35,
      15,
      16,
      24,
      17,
      25,
      26,
      18,
      27,
      28,
      29,
      21,
      32,
      22,
      33
    },
    order {
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single
    }
  },
  stereo {
    tetrahedral {
      center 14,
      above 3,
      top 16,
      bottom 15,
      below 24,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 15,
      above 4,
      top 14,
      bottom 17,
      below 25,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 16,
      above 2,
      top 9,
      bottom 14,
      below 26,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 17,
      above 2,
      top 15,
      bottom 18,
      below 27,
      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
      },
      conformers {
        {
          x {
            { 50474, 10, -4 },
            { 44026, 10, -4 },
            { 67485, 10, -4 },
            { 67523, 10, -4 },
            { 53548, 10, -4 },
            { 474, 10, -2 },
            { 5999, 10, -3 },
            { 40958, 10, -4 },
            { 46783, 10, -4 },
            { 46783, 10, -4 },
            { 2866, 10, -3 },
            { 2, 10, 0 },
            { 2866, 10, -3 },
            { 59405, 10, -4 },
            { 59422, 10, -4 },
            { 49889, 10, -4 },
            { 49917, 10, -4 },
            { 46844, 10, -4 },
            { 3732, 10, -3 },
            { 52619, 10, -4 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 2, 10, 0 },
            { 64934, 10, -4 },
            { 64942, 10, -4 },
            { 54266, 10, -4 },
            { 43795, 10, -4 },
            { 43035, 10, -4 },
            { 41364, 10, -4 },
            { 73154, 10, -4 },
            { 73182, 10, -4 },
            { 58819, 10, -4 },
            { 14631, 10, -4 },
            { 23291, 10, -4 },
            { 3403, 10, -3 },
            { 6129, 10, -3 },
            { 51557, 10, -4 }
          },
          y {
            { 34584, 10, -4 },
            { 53, 10, -4 },
            { -10866, 10, -4 },
            { 1089, 10, -3 },
            { 25068, 10, -4 },
            { 441, 10, -2 },
            { 37658, 10, -4 },
            { 3151, 10, -3 },
            { -17553, 10, -4 },
            { -33648, 10, -4 },
            { -156, 10, -2 },
            { -306, 10, -2 },
            { -456, 10, -2 },
            { -4974, 10, -4 },
            { 5026, 10, -4 },
            { -8048, 10, -4 },
            { 8132, 10, -4 },
            { 17648, 10, -4 },
            { -206, 10, -2 },
            { -256, 10, -2 },
            { -306, 10, -2 },
            { -356, 10, -2 },
            { -206, 10, -2 },
            { -2169, 10, -4 },
            { 2202, 10, -4 },
            { -12439, 10, -4 },
            { 9113, 10, -4 },
            { 22541, 10, -4 },
            { 14747, 10, -4 },
            { -8354, 10, -4 },
            { 8358, 10, -4 },
            { -256, 10, -2 },
            { -175, 10, -2 },
            { -487, 10, -2 },
            { -487, 10, -2 },
            { 4372, 10, -3 },
            { 487, 10, -2 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              wedge-up,
              wedge-up,
              wedge-down,
              wedge-down,
              aromatic,
              aromatic
            },
            aid1 {
              9,
              9,
              10,
              10,
              11,
              11,
              12,
              12,
              14,
              15,
              16,
              17,
              19,
              21
            },
            aid2 {
              19,
              20,
              20,
              21,
              19,
              23,
              22,
              23,
              3,
              4,
              9,
              18,
              21,
              22
            }
          }
        }
      }
    }
  },
  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 "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value fval { 481, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 11
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 5
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 4
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value binary '00000371C073B8020000000000000000000000000001624000002C0000
00000000005801F800001E0010082000081CE1970605F0BF4C1710A0410661648080802D1110A0
01502028541083580240C8401E44080F0002D30020F03002000000000000000000000000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydr
ofuran-2-yl]methyl dihydrogen phosphate"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolany
l]methyl dihydrogen phosphate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-y
l]methyl dihydrogen phosphate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan
-2-yl]methyl dihydrogen phosphate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2
-yl]methyl dihydrogen phosphate"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6
(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)
/t4-,6-,7-,10-/m1/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "UDMBCSSLTHHNCD-KQYNXXCUSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.05.21"
      },
      value fval { -35, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 347063084, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value sval "C10H14N5O7P"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 347221222, 10, -6 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O
)O)O)O"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value fval { 186, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 347063084, 10, -6 }
    }
  },
  count {
    heavy-atom 23,
    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
  }
}