PC-Compound ::= {
  id {
    id cid 445675
  },
  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,
      51,
      52,
      53,
      54,
      55,
      56,
      57,
      58,
      59,
      60,
      61,
      62,
      63,
      64,
      65,
      66
    },
    element {
      p,
      p,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      n,
      c,
      c,
      c,
      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,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      1,
      1,
      2,
      2,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      11,
      11,
      13,
      15,
      16,
      17,
      19,
      20,
      20,
      20,
      21,
      21,
      21,
      22,
      22,
      22,
      23,
      23,
      23,
      24,
      24,
      25,
      25,
      25,
      26,
      26,
      27,
      27,
      28,
      28,
      29,
      30,
      30,
      31,
      32,
      32,
      33,
      33,
      35,
      35,
      36,
      37,
      37,
      38,
      38,
      38
    },
    aid2 {
      5,
      12,
      13,
      14,
      10,
      12,
      16,
      18,
      28,
      29,
      30,
      31,
      31,
      24,
      54,
      25,
      55,
      26,
      56,
      27,
      57,
      32,
      33,
      59,
      65,
      34,
      66,
      36,
      39,
      29,
      34,
      35,
      23,
      36,
      53,
      34,
      39,
      60,
      24,
      31,
      40,
      26,
      41,
      27,
      28,
      42,
      30,
      43,
      29,
      44,
      32,
      45,
      46,
      33,
      47,
      48,
      49,
      50,
      51,
      52,
      37,
      58,
      38,
      39,
      61,
      62,
      63,
      64
    },
    order {
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      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
    }
  },
  stereo {
    tetrahedral {
      center 23,
      above 21,
      top 31,
      bottom 24,
      below 40,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 24,
      above 6,
      top 26,
      bottom 23,
      below 41,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 25,
      above 7,
      top 27,
      bottom 28,
      below 42,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 26,
      above 8,
      top 24,
      bottom 30,
      below 43,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 27,
      above 9,
      top 29,
      bottom 25,
      below 44,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 28,
      above 3,
      top 25,
      bottom 32,
      below 45,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 29,
      above 3,
      top 20,
      bottom 27,
      below 46,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 30,
      above 4,
      top 26,
      bottom 33,
      below 47,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 31,
      above 4,
      top 23,
      bottom 5,
      below 48,
      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,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66
      },
      conformers {
        {
          x {
            { 92208, 10, -4 },
            { 74888, 10, -4 },
            { 47861, 10, -4 },
            { 109528, 10, -4 },
            { 100868, 10, -4 },
            { 135509, 10, -4 },
            { 37692, 10, -4 },
            { 135509, 10, -4 },
            { 23135, 10, -4 },
            { 66227, 10, -4 },
            { 109528, 10, -4 },
            { 83548, 10, -4 },
            { 87208, 10, -4 },
            { 97208, 10, -4 },
            { 49836, 10, -4 },
            { 69888, 10, -4 },
            { 100868, 10, -4 },
            { 79888, 10, -4 },
            { 2181, 10, -3 },
            { 34013, 10, -4 },
            { 118189, 10, -4 },
            { 35823, 10, -4 },
            { 118189, 10, -4 },
            { 126849, 10, -4 },
            { 39771, 10, -4 },
            { 126849, 10, -4 },
            { 3308, 10, -3 },
            { 48907, 10, -4 },
            { 3808, 10, -3 },
            { 118189, 10, -4 },
            { 109528, 10, -4 },
            { 57567, 10, -4 },
            { 118189, 10, -4 },
            { 3989, 10, -3 },
            { 24067, 10, -4 },
            { 109528, 10, -4 },
            { 2, 10, 0 },
            { 109528, 10, -4 },
            { 25878, 10, -4 },
            { 112819, 10, -4 },
            { 132218, 10, -4 },
            { 4459, 10, -3 },
            { 126849, 10, -4 },
            { 30858, 10, -4 },
            { 54107, 10, -4 },
            { 31888, 10, -4 },
            { 112819, 10, -4 },
            { 109528, 10, -4 },
            { 53582, 10, -4 },
            { 61552, 10, -4 },
            { 120309, 10, -4 },
            { 124295, 10, -4 },
            { 123558, 10, -4 },
            { 140879, 10, -4 },
            { 31796, 10, -4 },
            { 135509, 10, -4 },
            { 20613, 10, -4 },
            { 20423, 10, -4 },
            { 109528, 10, -4 },
            { 39467, 10, -4 },
            { 13834, 10, -4 },
            { 115728, 10, -4 },
            { 109528, 10, -4 },
            { 103328, 10, -4 },
            { 90308, 10, -4 },
            { 72988, 10, -4 }
          },
          y {
            { -8683, 10, -4 },
            { -8683, 10, -4 },
            { 6262, 10, -4 },
            { -18683, 10, -4 },
            { -3683, 10, -4 },
            { -3683, 10, -4 },
            { -17532, 10, -4 },
            { -23683, 10, -4 },
            { -1364, 10, -4 },
            { -3683, 10, -4 },
            { -38683, 10, -4 },
            { -13683, 10, -4 },
            { -23, 10, -4 },
            { -17343, 10, -4 },
            { 24522, 10, -4 },
            { -17343, 10, -4 },
            { 6317, 10, -4 },
            { -23, 10, -4 },
            { 44883, 10, -4 },
            { 17477, 10, -4 },
            { 6317, 10, -4 },
            { 34702, 10, -4 },
            { -3683, 10, -4 },
            { -8683, 10, -4 },
            { -775, 10, -3 },
            { -18683, 10, -4 },
            { -319, 10, -4 },
            { -3683, 10, -4 },
            { 8341, 10, -4 },
            { -23683, 10, -4 },
            { -8683, 10, -4 },
            { -8683, 10, -4 },
            { -33683, 10, -4 },
            { 25567, 10, -4 },
            { 18522, 10, -4 },
            { 11317, 10, -4 },
            { 27658, 10, -4 },
            { 21317, 10, -4 },
            { 35748, 10, -4 },
            { -583, 10, -4 },
            { -11783, 10, -4 },
            { -11652, 10, -4 },
            { -24883, 10, -4 },
            { -6107, 10, -4 },
            { -306, 10, -4 },
            { 8666, 10, -4 },
            { -26783, 10, -4 },
            { -2483, 10, -4 },
            { -13433, 10, -4 },
            { -13433, 10, -4 },
            { -39509, 10, -4 },
            { -32606, 10, -4 },
            { 9417, 10, -4 },
            { -6783, 10, -4 },
            { -19448, 10, -4 },
            { -29883, 10, -4 },
            { -7028, 10, -4 },
            { 13506, 10, -4 },
            { -44883, 10, -4 },
            { 39718, 10, -4 },
            { 28306, 10, -4 },
            { 21317, 10, -4 },
            { 27517, 10, -4 },
            { 21317, 10, -4 },
            { 5347, 10, -4 },
            { -22713, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              wedge-down,
              wedge-up,
              wedge-up,
              wedge-down,
              wedge-up,
              wedge-down,
              wedge-down,
              wedge-up,
              wedge-down,
              aromatic,
              aromatic
            },
            aid1 {
              20,
              20,
              22,
              22,
              23,
              24,
              25,
              26,
              27,
              28,
              29,
              30,
              31,
              35,
              37
            },
            aid2 {
              34,
              35,
              34,
              39,
              21,
              6,
              7,
              8,
              9,
              32,
              20,
              33,
              5,
              37,
              39
            }
          }
        }
      }
    }
  },
  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 { 108, 10, 1 }
    },
    {
      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 17
    },
    {
      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 9
    },
    {
      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 10
    },
    {
      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 '00000371E07B3E03000000000000000000000000000120000000244000
000000000000000000001E0010082000083CF18007030803C00710884021565080800000000200
0800800800409310020080000F40000F17229700C1F07007000000000000000000000000000000
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,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl
)tetrahydropyran-2-yl]
 [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-y
l]methoxy-hydroxy-phosphoryl] hydrogen 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,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl
)-2-oxanyl]
 [[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methoxy-
hydroxyphosphoryl] hydrogen 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,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl
)oxan-2-yl]
 [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-
hydroxyphosphoryl] hydrogen 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,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxid
anyl)oxan-2-yl]
 [[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxo
lan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen 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,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-methylol-tetra
hydropyran-2-yl]
 [[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-
yl]methoxy-hydroxy-phosphoryl] hydrogen 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/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-1
6(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)2
8/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t
7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "LFTYTUAZOPRMMI-CFRASDGPSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { -66, 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 { 60708157, 10, -5 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C17H27N3O17P2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 607353704, 10, -6 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)N
C3=O)O)O)CO)O)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)O
C[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)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 { 3, 10, 2 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 60708157, 10, -5 }
    }
  },
  count {
    heavy-atom 39,
    atom-chiral 9,
    atom-chiral-def 9,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 6
  }
}