PC-Compound ::= {
  id {
    id cid 15047
  },
  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
    },
    element {
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      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,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      16
    },
    aid2 {
      11,
      12,
      9,
      24,
      10,
      25,
      14,
      27,
      15,
      17,
      15,
      17,
      28,
      16,
      17,
      29,
      10,
      11,
      18,
      12,
      19,
      13,
      20,
      14,
      21,
      15,
      16,
      22,
      23,
      26
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 9,
      above 2,
      top 11,
      bottom 10,
      below 18,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 10,
      above 3,
      top 9,
      bottom 12,
      below 19,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 11,
      above 1,
      top 13,
      bottom 9,
      below 20,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 12,
      above 1,
      top 10,
      bottom 14,
      below 21,
      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
      },
      conformers {
        {
          x {
            { 4687, 10, -3 },
            { 62392, 10, -4 },
            { 41111, 10, -4 },
            { 26166, 10, -4 },
            { 56005, 10, -4 },
            { 90646, 10, -4 },
            { 73326, 10, -4 },
            { 81986, 10, -4 },
            { 5496, 10, -3 },
            { 45179, 10, -4 },
            { 56005, 10, -4 },
            { 40179, 10, -4 },
            { 64666, 10, -4 },
            { 30233, 10, -4 },
            { 64666, 10, -4 },
            { 73326, 10, -4 },
            { 81986, 10, -4 },
            { 60748, 10, -4 },
            { 4908, 10, -3 },
            { 55681, 10, -4 },
            { 37957, 10, -4 },
            { 30666, 10, -4 },
            { 24218, 10, -4 },
            { 61102, 10, -4 },
            { 34945, 10, -4 },
            { 73326, 10, -4 },
            { 2, 10, 0 },
            { 73326, 10, -4 },
            { 87356, 10, -4 }
          },
          y {
            { -2318, 10, -4 },
            { 18386, 10, -4 },
            { 22909, 10, -4 },
            { -5067, 10, -4 },
            { -1825, 10, -3 },
            { -1825, 10, -3 },
            { -1825, 10, -3 },
            { -3251, 10, -4 },
            { 11695, 10, -4 },
            { 13774, 10, -4 },
            { 1749, 10, -4 },
            { 5114, 10, -4 },
            { -3251, 10, -4 },
            { 4068, 10, -4 },
            { -1325, 10, -3 },
            { 1749, 10, -4 },
            { -1325, 10, -3 },
            { 9473, 10, -4 },
            { 18592, 10, -4 },
            { -4442, 10, -4 },
            { -675, 10, -4 },
            { 10253, 10, -4 },
            { 5568, 10, -4 },
            { 2445, 10, -3 },
            { 23557, 10, -4 },
            { 7949, 10, -4 },
            { -5715, 10, -4 },
            { -2445, 10, -3 },
            { -151, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              wedge-up,
              wedge-up,
              wedge-down,
              wedge-down,
              aromatic,
              aromatic
            },
            aid1 {
              7,
              7,
              8,
              8,
              9,
              10,
              11,
              12,
              13,
              13
            },
            aid2 {
              15,
              17,
              16,
              17,
              2,
              3,
              13,
              14,
              15,
              16
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2010.01.29"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 382, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 6
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 5
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 2
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value binary '00000371C0733800000000000000000000000000000120000000200000
000000000000000000001E00100800000C14E18006010002C00600880201565000800000200000
00008108004881141600A1000640000FE7220320C1FAFC26C00000000000000000000000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofu
ran-2-yl]-1H-pyrimidine-2,4-dione"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]
-1H-pyrimidine-2,4-dione"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]
-1H-pyrimidine-2,4-dione"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "5-[(2S,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2
-yl]-1H-pyrimidine-2,4-dione"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-
yl]uracil"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8
(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "PTJWIQPHWPFNBW-GBNDHIKLSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { -28, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 244069536, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C9H12N2O6"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 24420138, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)CO)O)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 128, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 244069536, 10, -6 }
    }
  },
  count {
    heavy-atom 17,
    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
  }
}