PC-Compound ::= {
  id {
    id cid 10214
  },
  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,
      45,
      46
    },
    element {
      s,
      p,
      p,
      o,
      o,
      o,
      o,
      o,
      o,
      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,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      1,
      1,
      2,
      2,
      2,
      2,
      3,
      3,
      3,
      3,
      4,
      4,
      5,
      6,
      6,
      7,
      8,
      9,
      12,
      14,
      17,
      17,
      17,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      21,
      21,
      22,
      22,
      22,
      23,
      23,
      24,
      24,
      25,
      26,
      26,
      27,
      28,
      29,
      31
    },
    aid2 {
      11,
      14,
      15,
      16,
      5,
      8,
      9,
      10,
      7,
      11,
      12,
      13,
      24,
      25,
      22,
      23,
      38,
      26,
      41,
      40,
      45,
      46,
      25,
      27,
      28,
      28,
      29,
      27,
      31,
      30,
      31,
      30,
      43,
      44,
      23,
      24,
      32,
      25,
      33,
      26,
      34,
      35,
      36,
      37,
      29,
      39,
      30,
      42
    },
    order {
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 22,
      above 5,
      top 23,
      bottom 24,
      below 32,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 23,
      above 6,
      top 25,
      bottom 22,
      below 33,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 24,
      above 4,
      top 22,
      bottom 26,
      below 34,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 25,
      above 4,
      top 17,
      bottom 23,
      below 35,
      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,
        45,
        46
      },
      conformers {
        {
          x {
            { 31684, 10, -4 },
            { 77038, 10, -4 },
            { 44535, 10, -4 },
            { 54569, 10, -4 },
            { 78066, 10, -4 },
            { 78028, 10, -4 },
            { 47609, 10, -4 },
            { 7601, 10, -3 },
            { 86985, 10, -4 },
            { 67091, 10, -4 },
            { 41461, 10, -4 },
            { 35019, 10, -4 },
            { 54051, 10, -4 },
            { 21906, 10, -4 },
            { 3378, 10, -3 },
            { 29588, 10, -4 },
            { 57326, 10, -4 },
            { 57326, 10, -4 },
            { 39203, 10, -4 },
            { 30543, 10, -4 },
            { 39203, 10, -4 },
            { 69966, 10, -4 },
            { 69948, 10, -4 },
            { 6046, 10, -3 },
            { 60432, 10, -4 },
            { 57387, 10, -4 },
            { 47864, 10, -4 },
            { 63162, 10, -4 },
            { 47864, 10, -4 },
            { 39203, 10, -4 },
            { 30543, 10, -4 },
            { 75485, 10, -4 },
            { 68968, 10, -4 },
            { 54338, 10, -4 },
            { 54307, 10, -4 },
            { 63528, 10, -4 },
            { 57614, 10, -4 },
            { 83697, 10, -4 },
            { 69362, 10, -4 },
            { 9062, 10, -3 },
            { 81032, 10, -4 },
            { 25174, 10, -4 },
            { 33834, 10, -4 },
            { 44573, 10, -4 },
            { 3372, 10, -3 },
            { 2, 10, 0 }
          },
          y {
            { 39897, 10, -4 },
            { 19862, 10, -4 },
            { 28285, 10, -4 },
            { -922, 10, -4 },
            { 9915, 10, -4 },
            { -11841, 10, -4 },
            { 1877, 10, -3 },
            { 29809, 10, -4 },
            { 2089, 10, -3 },
            { 18834, 10, -4 },
            { 37801, 10, -4 },
            { 25212, 10, -4 },
            { 31359, 10, -4 },
            { 41993, 10, -4 },
            { 49675, 10, -4 },
            { 3012, 10, -3 },
            { -18528, 10, -4 },
            { -34623, 10, -4 },
            { -16575, 10, -4 },
            { -31575, 10, -4 },
            { -46575, 10, -4 },
            { 4051, 10, -4 },
            { -5949, 10, -4 },
            { 7158, 10, -4 },
            { -9023, 10, -4 },
            { 16674, 10, -4 },
            { -21575, 10, -4 },
            { -26575, 10, -4 },
            { -31575, 10, -4 },
            { -36575, 10, -4 },
            { -21575, 10, -4 },
            { 1227, 10, -4 },
            { -12071, 10, -4 },
            { 8138, 10, -4 },
            { -9982, 10, -4 },
            { 17526, 10, -4 },
            { 22869, 10, -4 },
            { -9329, 10, -4 },
            { -26575, 10, -4 },
            { 15868, 10, -4 },
            { 33444, 10, -4 },
            { -18475, 10, -4 },
            { -49675, 10, -4 },
            { -49675, 10, -4 },
            { 1915, 10, -3 },
            { 47893, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              wedge-up,
              wedge-up,
              wedge-down,
              wedge-down,
              aromatic,
              aromatic
            },
            aid1 {
              17,
              17,
              18,
              18,
              19,
              19,
              20,
              20,
              22,
              23,
              24,
              25,
              27,
              29
            },
            aid2 {
              27,
              28,
              28,
              29,
              27,
              31,
              30,
              31,
              5,
              6,
              26,
              17,
              29,
              30
            }
          }
        }
      }
    }
  },
  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 { 852, 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 17
    },
    {
      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 6
    },
    {
      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 8
    },
    {
      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 '00000371C073BC034000000000000000000000000001624000002C0000
00000000005801F800001E0010082000081CE1970605F0BF4C1790A041066164B080802D1110A0
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)-4-hydroxy-3-phosphonoox
y-tetrahydrofuran-2-yl]methyl sulfo hydrogen 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)-4-hydroxy-3-phosphonoox
y-2-oxolanyl]methyl sulfo hydrogen 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)-4-hydroxy-3-phosphonoox
yoxolan-2-yl]methyl sulfo hydrogen 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)-4-oxidanyl-3-phosphonoo
xy-oxolan-2-yl]methyl sulfo hydrogen 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-4-hydroxy-3-phosphonooxy-tetrah
ydrofuran-2-yl]methyl sulfo hydrogen 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/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(1
6)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H
,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/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 "GACDQMDRPRGCTN-KQYNXXCUSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.05.21"
      },
      value fval { -5, 10, 0 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 50698623, 10, -5 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value sval "C10H15N5O13P2S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 507264324, 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)OS(=O)(=O)O)OP(=O
)(O)O)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O
)OS(=O)(=O)O)OP(=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 { 284, 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 { 50698623, 10, -5 }
    }
  },
  count {
    heavy-atom 31,
    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
  }
}