PC-Compound ::= {
  id {
    id cid 70387551
  },
  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
    },
    element {
      p,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      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,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      7,
      8,
      10,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      15,
      15,
      15,
      16,
      16,
      16,
      17,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      23,
      25
    },
    aid2 {
      6,
      7,
      8,
      9,
      17,
      19,
      16,
      32,
      18,
      33,
      20,
      34,
      40,
      41,
      42,
      17,
      21,
      22,
      22,
      23,
      21,
      25,
      22,
      35,
      36,
      24,
      25,
      24,
      38,
      39,
      17,
      18,
      26,
      27,
      19,
      28,
      20,
      29,
      30,
      31,
      23,
      24,
      37
    },
    order {
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single
    }
  },
  stereo {
    tetrahedral {
      center 16,
      above 3,
      top 17,
      bottom 18,
      below 26,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 17,
      above 2,
      top 10,
      bottom 16,
      below 27,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 18,
      above 4,
      top 16,
      bottom 19,
      below 28,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 19,
      above 2,
      top 18,
      bottom 20,
      below 29,
      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
      },
      conformers {
        {
          x {
            { 92534, 10, -4 },
            { 29395, 10, -4 },
            { 52855, 10, -4 },
            { 52892, 10, -4 },
            { 22435, 10, -4 },
            { 101195, 10, -4 },
            { 83874, 10, -4 },
            { 87534, 10, -4 },
            { 97534, 10, -4 },
            { 32152, 10, -4 },
            { 32152, 10, -4 },
            { 1403, 10, -3 },
            { 47988, 10, -4 },
            { 5369, 10, -4 },
            { 1403, 10, -3 },
            { 44775, 10, -4 },
            { 35259, 10, -4 },
            { 44792, 10, -4 },
            { 35287, 10, -4 },
            { 32213, 10, -4 },
            { 2269, 10, -3 },
            { 37988, 10, -4 },
            { 2269, 10, -3 },
            { 1403, 10, -3 },
            { 5369, 10, -4 },
            { 43794, 10, -4 },
            { 29133, 10, -4 },
            { 50311, 10, -4 },
            { 29165, 10, -4 },
            { 38354, 10, -4 },
            { 3244, 10, -3 },
            { 58523, 10, -4 },
            { 52255, 10, -4 },
            { 20529, 10, -4 },
            { 51088, 10, -4 },
            { 51088, 10, -4 },
            { 0, 10, 0 },
            { 866, 10, -3 },
            { 19399, 10, -4 },
            { 106564, 10, -4 },
            { 78505, 10, -4 },
            { 90634, 10, -4 }
          },
          y {
            { 34488, 10, -4 },
            { 48753, 10, -4 },
            { 37834, 10, -4 },
            { 5959, 10, -3 },
            { 68445, 10, -4 },
            { 39488, 10, -4 },
            { 29488, 10, -4 },
            { 43148, 10, -4 },
            { 25827, 10, -4 },
            { 31147, 10, -4 },
            { 15053, 10, -4 },
            { 331, 10, -2 },
            { 231, 10, -2 },
            { 181, 10, -2 },
            { 31, 10, -2 },
            { 43726, 10, -4 },
            { 40652, 10, -4 },
            { 53726, 10, -4 },
            { 56833, 10, -4 },
            { 66349, 10, -4 },
            { 281, 10, -2 },
            { 231, 10, -2 },
            { 181, 10, -2 },
            { 131, 10, -2 },
            { 281, 10, -2 },
            { 37604, 10, -4 },
            { 39693, 10, -4 },
            { 50902, 10, -4 },
            { 57813, 10, -4 },
            { 67201, 10, -4 },
            { 72545, 10, -4 },
            { 40346, 10, -4 },
            { 65757, 10, -4 },
            { 74345, 10, -4 },
            { 17731, 10, -4 },
            { 28469, 10, -4 },
            { 312, 10, -2 },
            { 0, 10, 0 },
            { 0, 10, 0 },
            { 36388, 10, -4 },
            { 32588, 10, -4 },
            { 48517, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              wedge-up,
              wedge-down,
              wedge-up,
              wedge-down,
              aromatic,
              aromatic
            },
            aid1 {
              10,
              10,
              11,
              11,
              12,
              12,
              14,
              14,
              16,
              17,
              18,
              19,
              21,
              23
            },
            aid2 {
              21,
              22,
              22,
              23,
              21,
              25,
              24,
              25,
              3,
              10,
              4,
              20,
              23,
              24
            }
          }
        }
      }
    }
  },
  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 { 412, 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 13
    },
    {
      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 8
    },
    {
      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 2
    },
    {
      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 '00000371E073BC020000000000000000000000000001624000002C0000
00000000005801F800001E0010082000081CE1970605F0BF4C1610A0410661648080802D1110A0
01502028541083580240C8401E44080F0002D30020F03002000000000000000000000000000000
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 "(2R,3R,4S,5R)-2-(6,8-diaminopurin-9-yl)-5-(hydroxymethyl)tet
rahydrofuran-3,4-diol;phosphoric acid"
    },
    {
      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 "(2R,3R,4S,5R)-2-(6,8-diamino-9-purinyl)-5-(hydroxymethyl)oxo
lane-3,4-diol;phosphoric acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "(2R,3R,4S,5R)-2-(6,8-diaminopurin-9-yl)-5-(hydroxymethyl)oxo
lane-3,4-diol;phosphoric acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "(2R,3R,4S,5R)-2-[6,8-bis(azanyl)purin-9-yl]-5-(hydroxymethyl
)oxolane-3,4-diol;phosphoric acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "(2R,3R,4S,5R)-2-(6,8-diaminopurin-9-yl)-5-methylol-tetrahydr
ofuran-3,4-diol;phosphoric acid"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C10H14N6O4.H3O4P/c11-7-4-8(14-2-13-7)16(10(12)15-4)
9-6(19)5(18)3(1-17)20-9;1-5(2,3)4/h2-3,5-6,9,17-19H,1H2,(H2,12,15)(H2,11,13,14
);(H3,1,2,3,4)/t3-,5-,6-,9-;/m1./s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "IGGIKTXHOXWCMB-GWTDSMLYSA-N"
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 380084548, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C10H17N6O8P"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 380251142, 10, -6 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "C1=NC2=C(C(=N1)N)N=C(N2C3C(C(C(O3)CO)O)O)N.OP(=O)(O)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "C1=NC2=C(C(=N1)N)N=C(N2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
.OP(=O)(O)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 { 243, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 380084548, 10, -6 }
    }
  },
  count {
    heavy-atom 25,
    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 2,
    tautomers 6
  }
}