PC-Compound ::= {
  id {
    id cid 439155
  },
  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,
      o,
      o,
      o,
      o,
      o,
      n,
      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,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      17,
      17,
      18,
      19,
      20,
      21,
      21,
      21,
      22,
      22,
      22,
      24,
      24,
      25
    },
    aid2 {
      17,
      21,
      15,
      16,
      13,
      33,
      14,
      34,
      26,
      46,
      26,
      16,
      18,
      19,
      19,
      20,
      18,
      25,
      23,
      25,
      23,
      42,
      43,
      24,
      44,
      45,
      14,
      15,
      27,
      16,
      28,
      17,
      29,
      30,
      31,
      32,
      20,
      35,
      23,
      22,
      36,
      37,
      24,
      38,
      39,
      26,
      40,
      41
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 13,
      above 3,
      top 14,
      bottom 15,
      below 27,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 14,
      above 4,
      top 16,
      bottom 13,
      below 28,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 15,
      above 2,
      top 13,
      bottom 17,
      below 29,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 16,
      above 2,
      top 7,
      bottom 14,
      below 30,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 24,
      above 12,
      top 22,
      bottom 26,
      below 40,
      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 {
            { 53548, 10, -4 },
            { 44026, 10, -4 },
            { 67523, 10, -4 },
            { 67485, 10, -4 },
            { 57735, 10, -4 },
            { 70586, 10, -4 },
            { 46783, 10, -4 },
            { 46783, 10, -4 },
            { 2866, 10, -3 },
            { 2, 10, 0 },
            { 2866, 10, -3 },
            { 44327, 10, -4 },
            { 59422, 10, -4 },
            { 59405, 10, -4 },
            { 49917, 10, -4 },
            { 49889, 10, -4 },
            { 46844, 10, -4 },
            { 3732, 10, -3 },
            { 52619, 10, -4 },
            { 3732, 10, -3 },
            { 50474, 10, -4 },
            { 57178, 10, -4 },
            { 2866, 10, -3 },
            { 54104, 10, -4 },
            { 2, 10, 0 },
            { 60809, 10, -4 },
            { 64942, 10, -4 },
            { 64934, 10, -4 },
            { 43795, 10, -4 },
            { 54266, 10, -4 },
            { 43035, 10, -4 },
            { 41364, 10, -4 },
            { 73182, 10, -4 },
            { 73154, 10, -4 },
            { 58819, 10, -4 },
            { 46665, 10, -4 },
            { 44995, 10, -4 },
            { 60987, 10, -4 },
            { 62658, 10, -4 },
            { 52199, 10, -4 },
            { 14631, 10, -4 },
            { 23291, 10, -4 },
            { 3403, 10, -3 },
            { 42421, 10, -4 },
            { 4017, 10, -3 },
            { 61892, 10, -4 }
          },
          y {
            { 1289, 10, -3 },
            { -12125, 10, -4 },
            { -1288, 10, -4 },
            { -23044, 10, -4 },
            { 56278, 10, -4 },
            { 44666, 10, -4 },
            { -29731, 10, -4 },
            { -45826, 10, -4 },
            { -27778, 10, -4 },
            { -42778, 10, -4 },
            { -57778, 10, -4 },
            { 41438, 10, -4 },
            { -7152, 10, -4 },
            { -17152, 10, -4 },
            { -4045, 10, -4 },
            { -20226, 10, -4 },
            { 5471, 10, -4 },
            { -32778, 10, -4 },
            { -37778, 10, -4 },
            { -42778, 10, -4 },
            { 22406, 10, -4 },
            { 29826, 10, -4 },
            { -47778, 10, -4 },
            { 39342, 10, -4 },
            { -32778, 10, -4 },
            { 46762, 10, -4 },
            { -9976, 10, -4 },
            { -14347, 10, -4 },
            { -3065, 10, -4 },
            { -24617, 10, -4 },
            { 10363, 10, -4 },
            { 2569, 10, -4 },
            { -382, 10, -3 },
            { -20532, 10, -4 },
            { -37778, 10, -4 },
            { 27299, 10, -4 },
            { 19505, 10, -4 },
            { 24934, 10, -4 },
            { 32727, 10, -4 },
            { 45242, 10, -4 },
            { -29678, 10, -4 },
            { -60878, 10, -4 },
            { -60878, 10, -4 },
            { 47338, 10, -4 },
            { 36838, 10, -4 },
            { 60878, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              wedge-up,
              wedge-up,
              wedge-down,
              wedge-down,
              aromatic,
              aromatic,
              wedge-down
            },
            aid1 {
              7,
              7,
              8,
              8,
              9,
              9,
              10,
              10,
              13,
              14,
              15,
              16,
              18,
              20,
              24
            },
            aid2 {
              18,
              19,
              19,
              20,
              18,
              25,
              23,
              25,
              3,
              4,
              17,
              7,
              20,
              23,
              12
            }
          }
        }
      }
    }
  },
  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 { 504, 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 7
    },
    {
      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 '00000371E073B8004000000000000000000000000001624000002C0000
00000000005801F800001E0410080000083CE5D70685F8BF4C1608A80106F16C0080802D1110B0
0150A1A8541083581260C8401E44080F1002F30020B00000000000000000000000000000000000
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 "(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dih
ydroxy-tetrahydrofuran-2-yl]methylsulfanyl]butanoic 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 "(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dih
ydroxy-2-oxolanyl]methylthio]butanoic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dih
ydroxyoxolan-2-yl]methylsulfanyl]butanoic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "(2S)-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidany
l)oxolan-2-yl]methylsulfanyl]-2-azanyl-butanoic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "(2S)-4-[[(2S,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydr
ofuran-2-yl]methylthio]-2-amino-butyric 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/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13
(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H
2,16,17,18)/t6-,7+,9+,10+,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 "ZJUKTBDSGOFHSH-WFMPWKQPSA-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 { 384121589, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value sval "C14H20N6O5S"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 3844108, 10, -4 }
    },
    {
      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)CSCCC(C(=O)O)N)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)CSCC[C@@H
](C(=O)O)N)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 { 208, 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 { 384121589, 10, -6 }
    }
  },
  count {
    heavy-atom 26,
    atom-chiral 5,
    atom-chiral-def 5,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 3
  }
}