PC-Compound ::= {
  id {
    id cid 104767
  },
  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
    },
    element {
      br,
      p,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      2,
      2,
      3,
      3,
      4,
      5,
      6,
      6,
      7,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      15,
      16,
      16,
      17,
      17,
      18,
      19,
      19,
      20,
      22
    },
    aid2 {
      21,
      4,
      5,
      7,
      8,
      16,
      18,
      15,
      19,
      17,
      31,
      33,
      23,
      18,
      20,
      21,
      20,
      24,
      32,
      21,
      22,
      23,
      24,
      24,
      34,
      35,
      16,
      17,
      25,
      19,
      26,
      18,
      27,
      28,
      29,
      30,
      22,
      23
    },
    order {
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single
    }
  },
  stereo {
    tetrahedral {
      center 15,
      above 4,
      top 17,
      bottom 16,
      below 25,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 16,
      above 3,
      top 15,
      bottom 19,
      below 26,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 17,
      above 6,
      top 18,
      bottom 15,
      below 27,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 18,
      above 3,
      top 10,
      bottom 17,
      below 28,
      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
      },
      conformers {
        {
          x {
            { 76648, 10, -4 },
            { 78805, 10, -4 },
            { 58083, 10, -4 },
            { 80867, 10, -4 },
            { 693, 10, -2 },
            { 81451, 10, -4 },
            { 81912, 10, -4 },
            { 8859, 10, -3 },
            { 4269, 10, -3 },
            { 60812, 10, -4 },
            { 4269, 10, -3 },
            { 60812, 10, -4 },
            { 3403, 10, -3 },
            { 25369, 10, -4 },
            { 73424, 10, -4 },
            { 63919, 10, -4 },
            { 73381, 10, -4 },
            { 63919, 10, -4 },
            { 61857, 10, -4 },
            { 5135, 10, -3 },
            { 66648, 10, -4 },
            { 5135, 10, -3 },
            { 4269, 10, -3 },
            { 3403, 10, -3 },
            { 81179, 10, -4 },
            { 55605, 10, -4 },
            { 72393, 10, -4 },
            { 57794, 10, -4 },
            { 5858, 10, -3 },
            { 56104, 10, -4 },
            { 87124, 10, -4 },
            { 4269, 10, -3 },
            { 77771, 10, -4 },
            { 2, 10, 0 },
            { 25369, 10, -4 }
          },
          y {
            { -20562, 10, -4 },
            { 26442, 10, -4 },
            { 5038, 10, -4 },
            { 16657, 10, -4 },
            { 29549, 10, -4 },
            { -5868, 10, -4 },
            { 35947, 10, -4 },
            { 28504, 10, -4 },
            { -40562, 10, -4 },
            { -12515, 10, -4 },
            { -10562, 10, -4 },
            { -28609, 10, -4 },
            { -25562, 10, -4 },
            { -10562, 10, -4 },
            { 9979, 10, -4 },
            { 13085, 10, -4 },
            { 38, 10, -4 },
            { -3009, 10, -4 },
            { 2287, 10, -3 },
            { -15562, 10, -4 },
            { -20562, 10, -4 },
            { -25562, 10, -4 },
            { -30562, 10, -4 },
            { -15562, 10, -4 },
            { 6498, 10, -4 },
            { 14856, 10, -4 },
            { -6083, 10, -4 },
            { -3971, 10, -4 },
            { 28134, 10, -4 },
            { 20558, 10, -4 },
            { -3366, 10, -4 },
            { -4362, 10, -4 },
            { 40562, 10, -4 },
            { -13662, 10, -4 },
            { -4362, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              wedge-down,
              wedge-up,
              wedge-up,
              wedge-down,
              aromatic,
              aromatic
            },
            aid1 {
              10,
              10,
              11,
              11,
              12,
              12,
              13,
              13,
              15,
              16,
              17,
              18,
              20,
              22
            },
            aid2 {
              20,
              21,
              20,
              24,
              21,
              22,
              23,
              24,
              25,
              26,
              6,
              10,
              22,
              23
            }
          }
        }
      }
    }
  },
  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 { 651, 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 8
    },
    {
      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 4
    },
    {
      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 1
    },
    {
      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 '00000371C073B802001000000000000000000000000162400000244000
000000000048018000001E0050082000181CE1960601B017CC1710A8410770748080802D0710A0
015001A8544083580A40C8201E40800F0002D30060F03002000000000000000000000000000000
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 "9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-
4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-3H-purin-6-one"
    },
    {
      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 "9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-
4H-furo[3,2-d][1,3,2]dioxaphosphorin-6-yl]-2-amino-8-bromo-3H-purin-6-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-
4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-3H-purin-6-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "9-[(4aR,6R,7R,7aS)-2,7-bis(oxidanyl)-2-oxidanylidene-4a,6,7,
7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-azanyl-8-bromanyl-3
H-purin-6-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-keto-4a,6,7,7a-tetrahydro
-4H-furo[3,2-d][1,3,2]dioxaphosphorin-6-yl]-2-amino-8-bromo-3H-purin-6-one"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "InChI=1S/C10H11BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)
8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18)/
t2-,4-,5-,8-/m1/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "YUFCOOWNNHGGOD-UMMCILCDSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.05.21"
      },
      value fval { -24, 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 { 422957946, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value sval "C10H11BrN5O7P"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 424101402, 10, -6 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "C1C2C(C(C(O2)N3C4=C(C(=O)N=C(N4)N)N=C3Br)O)OP(=O)(O1)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)N=C(N4)N)N=C3Br)O
)OP(=O)(O1)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 { 171, 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 { 422957946, 10, -6 }
    }
  },
  count {
    heavy-atom 24,
    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
  }
}