PC-Compound ::= {
  id {
    id cid 172915
  },
  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
    },
    element {
      p,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      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,
      6,
      7,
      7,
      8,
      9,
      11,
      11,
      11,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      18,
      18,
      19,
      19,
      21
    },
    aid2 {
      5,
      8,
      9,
      10,
      16,
      17,
      14,
      29,
      15,
      30,
      18,
      20,
      21,
      32,
      35,
      36,
      17,
      19,
      20,
      20,
      22,
      22,
      33,
      34,
      15,
      16,
      23,
      17,
      24,
      18,
      25,
      26,
      27,
      28,
      21,
      31,
      22
    },
    order {
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 14,
      above 3,
      top 15,
      bottom 16,
      below 23,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 15,
      above 4,
      top 17,
      bottom 14,
      below 24,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 16,
      above 2,
      top 14,
      bottom 18,
      below 25,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 17,
      above 2,
      top 11,
      bottom 15,
      below 26,
      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
      },
      conformers {
        {
          x {
            { 68909, 10, -4 },
            { 50298, 10, -4 },
            { 3133, 10, -3 },
            { 24608, 10, -4 },
            { 63031, 10, -4 },
            { 24888, 10, -4 },
            { 59529, 10, -4 },
            { 74787, 10, -4 },
            { 76999, 10, -4 },
            { 60819, 10, -4 },
            { 42208, 10, -4 },
            { 33548, 10, -4 },
            { 42208, 10, -4 },
            { 37208, 10, -4 },
            { 34118, 10, -4 },
            { 47208, 10, -4 },
            { 42208, 10, -4 },
            { 53086, 10, -4 },
            { 50868, 10, -4 },
            { 33548, 10, -4 },
            { 50868, 10, -4 },
            { 42208, 10, -4 },
            { 31085, 10, -4 },
            { 29734, 10, -4 },
            { 53332, 10, -4 },
            { 36684, 10, -4 },
            { 47514, 10, -4 },
            { 54795, 10, -4 },
            { 33852, 10, -4 },
            { 2, 10, 0 },
            { 56238, 10, -4 },
            { 64898, 10, -4 },
            { 36839, 10, -4 },
            { 47578, 10, -4 },
            { 80953, 10, -4 },
            { 76351, 10, -4 }
          },
          y {
            { -32767, 10, -4 },
            { -8121, 10, -4 },
            { -25722, 10, -4 },
            { -5031, 10, -4 },
            { -24676, 10, -4 },
            { 7757, 10, -4 },
            { 27757, 10, -4 },
            { -40857, 10, -4 },
            { -26889, 10, -4 },
            { -38644, 10, -4 },
            { 7757, 10, -4 },
            { 22757, 10, -4 },
            { 37757, 10, -4 },
            { -17632, 10, -4 },
            { -8121, 10, -4 },
            { -17632, 10, -4 },
            { -2243, 10, -4 },
            { -25722, 10, -4 },
            { 12757, 10, -4 },
            { 12757, 10, -4 },
            { 22757, 10, -4 },
            { 27757, 10, -4 },
            { -16662, 10, -4 },
            { -12505, 10, -4 },
            { -16662, 10, -4 },
            { 572, 10, -4 },
            { -2844, 10, -3 },
            { -31682, 10, -4 },
            { -31386, 10, -4 },
            { -9179, 10, -4 },
            { 9657, 10, -4 },
            { 24657, 10, -4 },
            { 40857, 10, -4 },
            { 40857, 10, -4 },
            { -40209, 10, -4 },
            { -20723, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              wedge-up,
              wedge-up,
              wedge-down,
              wedge-down,
              aromatic,
              aromatic
            },
            aid1 {
              11,
              11,
              12,
              12,
              14,
              15,
              16,
              17,
              19,
              21
            },
            aid2 {
              19,
              20,
              20,
              22,
              3,
              4,
              18,
              11,
              21,
              22
            }
          }
        }
      }
    }
  },
  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 "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 573, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 9
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 6
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 4
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value binary '00000371C0733C02000000000000000000000000000120000000200000
000000000000000000001E00100820000814E18006010003400710A84002667484800001000000
0000000800108310020080000E4000070602130000F03002000000000000000000000000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "[(2R,3S,4R,5R)-5-(4-amino-5-hydroxy-2-oxo-pyrimidin-1-yl)-3,
4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "[(2R,3S,4R,5R)-5-(4-amino-5-hydroxy-2-oxo-1-pyrimidinyl)-3,4
-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "[(2R,3S,4R,5R)-5-(4-amino-5-hydroxy-2-oxopyrimidin-1-yl)-3,4
-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "[(2R,3S,4R,5R)-5-(4-azanyl-5-oxidanyl-2-oxidanylidene-pyrimi
din-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "[(2R,3S,4R,5R)-5-(4-amino-5-hydroxy-2-keto-pyrimidin-1-yl)-3
,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "InChI=1S/C9H14N3O9P/c10-7-3(13)1-12(9(16)11-7)8-6(15)5(14)4(
21-8)2-20-22(17,18)19/h1,4-6,8,13-15H,2H2,(H2,10,11,16)(H2,17,18,19)/t4-,5-,6-
,8-/m1/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "QONOHPMEMVHOPP-UAKXSSHOSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { -42, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 339046766, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C9H14N3O9P"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 339195922, 10, -6 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1=C(C(=NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
)N)O"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 195, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 339046766, 10, -6 }
    }
  },
  count {
    heavy-atom 22,
    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 6
  }
}