PC-Compound ::= {
  id {
    id cid 446727
  },
  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
    },
    element {
      br,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      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,
      16,
      18,
      18,
      19
    },
    aid2 {
      19,
      10,
      12,
      9,
      27,
      13,
      30,
      15,
      17,
      10,
      14,
      15,
      15,
      17,
      29,
      11,
      12,
      20,
      11,
      21,
      22,
      23,
      13,
      24,
      25,
      26,
      16,
      28,
      17,
      18,
      19,
      31,
      32
    },
    order {
      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,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 9,
      above 3,
      top 11,
      bottom 12,
      below 20,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 10,
      above 2,
      top 7,
      bottom 11,
      below 21,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 12,
      above 2,
      top 9,
      bottom 13,
      below 24,
      parity clockwise,
      type tetrahedral
    },
    planar {
      left 18,
      ltop 16,
      lbottom 31,
      right 19,
      rtop 32,
      rbottom 1,
      parity opposite,
      type planar
    }
  },
  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
      },
      conformers {
        {
          x {
            { 71962, 10, -4 },
            { 45411, 10, -4 },
            { 26443, 10, -4 },
            { 44131, 10, -4 },
            { 2, 10, 0 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 3232, 10, -3 },
            { 3732, 10, -3 },
            { 2923, 10, -3 },
            { 4232, 10, -3 },
            { 48198, 10, -4 },
            { 45981, 10, -4 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 54641, 10, -4 },
            { 63301, 10, -4 },
            { 35135, 10, -4 },
            { 42845, 10, -4 },
            { 2613, 10, -3 },
            { 23566, 10, -4 },
            { 48444, 10, -4 },
            { 53338, 10, -4 },
            { 52505, 10, -4 },
            { 20277, 10, -4 },
            { 5135, 10, -3 },
            { 23291, 10, -4 },
            { 47775, 10, -4 },
            { 54641, 10, -4 },
            { 63301, 10, -4 }
          },
          y {
            { 28815, 10, -4 },
            { -7063, 10, -4 },
            { -24664, 10, -4 },
            { -33799, 10, -4 },
            { 8815, 10, -4 },
            { 38815, 10, -4 },
            { 8815, 10, -4 },
            { 23815, 10, -4 },
            { -16573, 10, -4 },
            { -1185, 10, -4 },
            { -7063, 10, -4 },
            { -16573, 10, -4 },
            { -24664, 10, -4 },
            { 13815, 10, -4 },
            { 13815, 10, -4 },
            { 23815, 10, -4 },
            { 28815, 10, -4 },
            { 28815, 10, -4 },
            { 23815, 10, -4 },
            { -22098, 10, -4 },
            { 163, 10, -3 },
            { -1694, 10, -4 },
            { -9585, 10, -4 },
            { -15603, 10, -4 },
            { -28131, 10, -4 },
            { -20204, 10, -4 },
            { -24016, 10, -4 },
            { 10715, 10, -4 },
            { 26915, 10, -4 },
            { -38815, 10, -4 },
            { 35015, 10, -4 },
            { 17615, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              wedge-up,
              wedge-down,
              wedge-down,
              aromatic,
              aromatic
            },
            aid1 {
              7,
              7,
              8,
              8,
              9,
              10,
              12,
              14,
              16
            },
            aid2 {
              14,
              15,
              15,
              17,
              3,
              7,
              13,
              16,
              17
            }
          }
        }
      }
    }
  },
  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 "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 45, 10, 1 }
    },
    {
      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 5
    },
    {
      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 3
    },
    {
      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 3
    },
    {
      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 '00000371C0733800001000000000000000000000000120000000200000
000000000000000000001E00500800014C14E18006010003C00600880221565000800000200000
0800010800488910020081000E40000F07220300C0B03002000000000000000000000000000000
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-[(E)-2-bromovinyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethy
l)tetrahydrofuran-2-yl]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-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymet
hyl)-2-oxolanyl]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-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymet
hyl)oxolan-2-yl]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-[(E)-2-bromanylethenyl]-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-
oxidanyl-oxolan-2-yl]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-[(E)-2-bromovinyl]-1-[(2R,4S,5R)-4-hydroxy-5-methylol-tetr
ahydrofuran-2-yl]pyrimidine-2,4-quinone"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(
16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9+/m0/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "ODZBBRURCPAEIQ-PIXDULNESA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { -4, 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 { 332000784, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C11H13BrN2O5"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 33313532, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C1C(C(OC1N2C=C(C(=O)NC2=O)C=CBr)CO)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@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/Br)CO)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 { 991, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 332000784, 10, -6 }
    }
  },
  count {
    heavy-atom 19,
    atom-chiral 3,
    atom-chiral-def 3,
    atom-chiral-undef 0,
    bond-chiral 1,
    bond-chiral-def 1,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 3
  }
}