PC-Compound ::= {
  id {
    id cid 494932
  },
  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 {
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      n,
      n,
      n,
      c,
      c,
      c,
      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,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      18,
      19,
      22,
      22,
      22,
      22,
      24,
      24,
      24,
      25,
      25,
      25
    },
    aid2 {
      13,
      15,
      12,
      32,
      14,
      33,
      16,
      36,
      21,
      23,
      13,
      17,
      18,
      17,
      20,
      35,
      18,
      19,
      20,
      21,
      20,
      23,
      37,
      13,
      14,
      26,
      27,
      15,
      28,
      16,
      29,
      30,
      31,
      19,
      34,
      21,
      23,
      24,
      25,
      38,
      42,
      43,
      44,
      39,
      40,
      41
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 12,
      above 2,
      top 14,
      bottom 13,
      below 26,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 13,
      above 1,
      top 12,
      bottom 7,
      below 27,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 14,
      above 3,
      top 15,
      bottom 12,
      below 28,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 15,
      above 1,
      top 16,
      bottom 14,
      below 29,
      parity counterclockwise,
      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 {
            { 94046, 10, -4 },
            { 68666, 10, -4 },
            { 81485, 10, -4 },
            { 111292, 10, -4 },
            { 63301, 10, -4 },
            { 3732, 10, -3 },
            { 81424, 10, -4 },
            { 63301, 10, -4 },
            { 81424, 10, -4 },
            { 54641, 10, -4 },
            { 45981, 10, -4 },
            { 78666, 10, -4 },
            { 8453, 10, -3 },
            { 84558, 10, -4 },
            { 94064, 10, -4 },
            { 102164, 10, -4 },
            { 71962, 10, -4 },
            { 8726, 10, -3 },
            { 71962, 10, -4 },
            { 54641, 10, -4 },
            { 63301, 10, -4 },
            { 2866, 10, -3 },
            { 3732, 10, -3 },
            { 2, 10, 0 },
            { 2866, 10, -3 },
            { 75861, 10, -4 },
            { 78405, 10, -4 },
            { 78436, 10, -4 },
            { 99583, 10, -4 },
            { 10564, 10, -3 },
            { 97711, 10, -4 },
            { 65576, 10, -4 },
            { 85641, 10, -4 },
            { 9346, 10, -3 },
            { 63301, 10, -4 },
            { 116314, 10, -4 },
            { 45981, 10, -4 },
            { 2866, 10, -3 },
            { 3486, 10, -3 },
            { 2866, 10, -3 },
            { 2246, 10, -3 },
            { 169, 10, -2 },
            { 14631, 10, -4 },
            { 231, 10, -2 }
          },
          y {
            { 6702, 10, -4 },
            { 11746, 10, -4 },
            { 29324, 10, -4 },
            { 18482, 10, -4 },
            { -33924, 10, -4 },
            { -18924, 10, -4 },
            { -5877, 10, -4 },
            { -3925, 10, -4 },
            { -21972, 10, -4 },
            { -18924, 10, -4 },
            { -3925, 10, -4 },
            { 11728, 10, -4 },
            { 3628, 10, -4 },
            { 19808, 10, -4 },
            { 16702, 10, -4 },
            { 22566, 10, -4 },
            { -8925, 10, -4 },
            { -13924, 10, -4 },
            { -18924, 10, -4 },
            { -8925, 10, -4 },
            { -23925, 10, -4 },
            { -3925, 10, -4 },
            { -8925, 10, -4 },
            { -8925, 10, -4 },
            { 6075, 10, -4 },
            { 17257, 10, -4 },
            { 2669, 10, -4 },
            { 20789, 10, -4 },
            { 13877, 10, -4 },
            { 277, 10, -2 },
            { 2688, 10, -3 },
            { 1712, 10, -3 },
            { 33924, 10, -4 },
            { -13924, 10, -4 },
            { 2275, 10, -4 },
            { 22118, 10, -4 },
            { 2275, 10, -4 },
            { -10124, 10, -4 },
            { 6075, 10, -4 },
            { 12276, 10, -4 },
            { 6075, 10, -4 },
            { -3555, 10, -4 },
            { -12024, 10, -4 },
            { -14294, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              wedge-up,
              wedge-down,
              wedge-up,
              wedge-down,
              aromatic,
              aromatic
            },
            aid1 {
              7,
              7,
              8,
              8,
              9,
              9,
              10,
              10,
              12,
              13,
              14,
              15,
              17,
              19
            },
            aid2 {
              17,
              18,
              17,
              20,
              18,
              19,
              20,
              21,
              2,
              7,
              3,
              16,
              19,
              21
            }
          }
        }
      }
    }
  },
  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 { 584, 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 7
    },
    {
      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 '00000371E073B800000000000000000000000000000162400000200000
000000000040018000001E00100800000D1CE1960607B017CC1600A8010771740080802D1710A0
015001A8544083580A40C8201E40800F1102D30060F03002000000000000000000000000000000
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 "N-[9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydr
ofuran-2-yl]-6-oxo-3H-purin-2-yl]-2-methyl-propanamide"
    },
    {
      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 "N-[9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolan
yl]-6-oxo-3H-purin-2-yl]-2-methylpropanamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "N-[9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-
yl]-6-oxo-3H-purin-2-yl]-2-methylpropanamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "N-[9-[(2S,3S,4R,5S)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxola
n-2-yl]-6-oxidanylidene-3H-purin-2-yl]-2-methyl-propanamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "N-[9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methylol-tetrahydrofuran
-2-yl]-6-keto-3H-purin-2-yl]-2-methyl-propionamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "InChI=1S/C14H19N5O6/c1-5(2)11(23)17-14-16-10-7(12(24)18-14)1
5-4-19(10)13-9(22)8(21)6(3-20)25-13/h4-6,8-9,13,20-22H,3H2,1-2H3,(H2,16,17,18,
23,24)/t6-,8-,9-,13-/m0/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "OXTYJSXVUGJSGM-OIHOSGODSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.05.21"
      },
      value fval { -15, 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 { 353133533, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value sval "C14H19N5O6"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 35333056, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "CC(C)C(=O)NC1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)CO)O)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "CC(C)C(=O)NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]3[C@H]([C@H]([C@@H]
(O3)CO)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 { 158, 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 { 353133533, 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 1,
    tautomers 22
  }
}