PC-Compound ::= {
  id {
    id cid 93082
  },
  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,
      47,
      48,
      49,
      50
    },
    element {
      p,
      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,
      c,
      h,
      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,
      2,
      2,
      3,
      3,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      9,
      11,
      12,
      14,
      15,
      17,
      17,
      17,
      18,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      21,
      21,
      22,
      22,
      22,
      23,
      23,
      24,
      25,
      25,
      26,
      26,
      27,
      28,
      29,
      32,
      32
    },
    aid2 {
      7,
      8,
      9,
      10,
      8,
      12,
      13,
      32,
      14,
      15,
      16,
      32,
      24,
      25,
      22,
      39,
      23,
      40,
      26,
      45,
      30,
      48,
      50,
      49,
      24,
      27,
      28,
      27,
      31,
      42,
      28,
      29,
      30,
      31,
      31,
      46,
      47,
      23,
      24,
      33,
      25,
      34,
      35,
      26,
      36,
      37,
      38,
      29,
      41,
      30,
      43,
      44
    },
    order {
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 22,
      above 5,
      top 24,
      bottom 23,
      below 33,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 23,
      above 6,
      top 22,
      bottom 25,
      below 34,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 24,
      above 4,
      top 17,
      bottom 22,
      below 35,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 25,
      above 4,
      top 23,
      bottom 26,
      below 36,
      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,
        47,
        48,
        49,
        50
      },
      conformers {
        {
          x {
            { 98781, 10, -4 },
            { 11601, 10, -3 },
            { 133239, 10, -4 },
            { 73435, 10, -4 },
            { 48055, 10, -4 },
            { 60873, 10, -4 },
            { 90681, 10, -4 },
            { 106882, 10, -4 },
            { 104645, 10, -4 },
            { 92917, 10, -4 },
            { 4269, 10, -3 },
            { 120093, 10, -4 },
            { 111927, 10, -4 },
            { 141339, 10, -4 },
            { 139103, 10, -4 },
            { 127375, 10, -4 },
            { 60812, 10, -4 },
            { 4269, 10, -3 },
            { 60812, 10, -4 },
            { 3403, 10, -3 },
            { 25369, 10, -4 },
            { 58055, 10, -4 },
            { 63947, 10, -4 },
            { 63919, 10, -4 },
            { 73452, 10, -4 },
            { 81552, 10, -4 },
            { 5135, 10, -3 },
            { 66648, 10, -4 },
            { 5135, 10, -3 },
            { 4269, 10, -3 },
            { 3403, 10, -3 },
            { 125138, 10, -4 },
            { 55231, 10, -4 },
            { 57825, 10, -4 },
            { 57794, 10, -4 },
            { 78972, 10, -4 },
            { 85028, 10, -4 },
            { 771, 10, -2 },
            { 44964, 10, -4 },
            { 6503, 10, -3 },
            { 72848, 10, -4 },
            { 4269, 10, -3 },
            { 121662, 10, -4 },
            { 129591, 10, -4 },
            { 102113, 10, -4 },
            { 2, 10, 0 },
            { 25369, 10, -4 },
            { 116458, 10, -4 },
            { 136571, 10, -4 },
            { 146999, 10, -4 }
          },
          y {
            { 2117, 10, -3 },
            { 2295, 10, -3 },
            { 24731, 10, -4 },
            { 3525, 10, -4 },
            { 8569, 10, -4 },
            { 26148, 10, -4 },
            { 15306, 10, -4 },
            { 27034, 10, -4 },
            { 13069, 10, -4 },
            { 2927, 10, -3 },
            { -37101, 10, -4 },
            { 32079, 10, -4 },
            { 13822, 10, -4 },
            { 30595, 10, -4 },
            { 16631, 10, -4 },
            { 32831, 10, -4 },
            { -9054, 10, -4 },
            { -7101, 10, -4 },
            { -25148, 10, -4 },
            { -22101, 10, -4 },
            { -7101, 10, -4 },
            { 8552, 10, -4 },
            { 16632, 10, -4 },
            { 452, 10, -4 },
            { 13525, 10, -4 },
            { 19389, 10, -4 },
            { -12101, 10, -4 },
            { -17101, 10, -4 },
            { -22101, 10, -4 },
            { -27101, 10, -4 },
            { -12101, 10, -4 },
            { 18867, 10, -4 },
            { 3032, 10, -4 },
            { 17612, 10, -4 },
            { -508, 10, -4 },
            { 10701, 10, -4 },
            { 24523, 10, -4 },
            { 23704, 10, -4 },
            { 13944, 10, -4 },
            { 30748, 10, -4 },
            { -17101, 10, -4 },
            { -901, 10, -4 },
            { 13733, 10, -4 },
            { 14553, 10, -4 },
            { 741, 10, -3 },
            { -10201, 10, -4 },
            { -901, 10, -4 },
            { 37101, 10, -4 },
            { 10971, 10, -4 },
            { 28063, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              wedge-down,
              wedge-down,
              wedge-up,
              wedge-up,
              aromatic,
              aromatic
            },
            aid1 {
              17,
              17,
              18,
              18,
              19,
              19,
              20,
              20,
              22,
              23,
              24,
              25,
              27,
              29
            },
            aid2 {
              27,
              28,
              27,
              31,
              28,
              29,
              30,
              31,
              5,
              6,
              17,
              26,
              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 { 927, 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 14
    },
    {
      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 8
    },
    {
      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 '00000371E073BC03000000000000000000000000000162400000200000
000000000040018000001E0810082000081CE1960605B017CC1710A8410771748080802D1710A0
015001A8544083580A40C8201E40800F0002D30060F03002000000000000000000000000000000
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-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydro
xy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]meth
ylphosphonic acid"
    },
    {
      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-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydro
xy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic
 acid"
    },
    {
      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-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydro
xyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic
 acid"
    },
    {
      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-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-
3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphor
yl]methylphosphonic acid"
    },
    {
      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-(2-amino-6-keto-3H-purin-9-yl)-3,4-dihydr
oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]met
hylphosphonic acid"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "InChI=1S/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10
-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22/h2,4,6-7,10,17-18H,
1,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,19)/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 "PHBDHXOBFUBCJD-KQYNXXCUSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.05.21"
      },
      value fval { -67, 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 { 521011396, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value sval "C11H18N5O13P3"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 521207606, 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(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)NC(=
NC2=O)N"
    },
    {
      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(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(CP(
=O)(O)O)O)O)O)NC(=NC2=O)N"
    },
    {
      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 { 286, 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 { 521011396, 10, -6 }
    }
  },
  count {
    heavy-atom 32,
    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 9
  }
}