PC-Compound ::= {
  id {
    id cid 20279
  },
  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
    },
    element {
      cl,
      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,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      16,
      17
    },
    aid2 {
      19,
      10,
      13,
      11,
      28,
      14,
      29,
      10,
      15,
      16,
      16,
      17,
      15,
      19,
      18,
      19,
      18,
      30,
      31,
      12,
      20,
      12,
      13,
      21,
      22,
      23,
      14,
      24,
      25,
      26,
      17,
      27,
      18
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 10,
      above 2,
      top 5,
      bottom 12,
      below 20,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 11,
      above 3,
      top 12,
      bottom 13,
      below 21,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 13,
      above 2,
      top 11,
      bottom 14,
      below 24,
      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
      },
      conformers {
        {
          x {
            { 2, 10, 0 },
            { 52686, 10, -4 },
            { 76183, 10, -4 },
            { 62208, 10, -4 },
            { 55443, 10, -4 },
            { 55443, 10, -4 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 3732, 10, -3 },
            { 5855, 10, -3 },
            { 68083, 10, -4 },
            { 68066, 10, -4 },
            { 58578, 10, -4 },
            { 55504, 10, -4 },
            { 45981, 10, -4 },
            { 61279, 10, -4 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 62926, 10, -4 },
            { 73602, 10, -4 },
            { 69344, 10, -4 },
            { 74233, 10, -4 },
            { 52456, 10, -4 },
            { 51695, 10, -4 },
            { 50025, 10, -4 },
            { 67479, 10, -4 },
            { 81843, 10, -4 },
            { 60302, 10, -4 },
            { 31951, 10, -4 },
            { 4269, 10, -3 }
          },
          y {
            { -6734, 10, -4 },
            { 8919, 10, -4 },
            { 19756, 10, -4 },
            { 33934, 10, -4 },
            { -8687, 10, -4 },
            { -24782, 10, -4 },
            { -6734, 10, -4 },
            { -21734, 10, -4 },
            { -36734, 10, -4 },
            { 818, 10, -4 },
            { 13892, 10, -4 },
            { 3892, 10, -4 },
            { 16999, 10, -4 },
            { 26514, 10, -4 },
            { -11734, 10, -4 },
            { -16734, 10, -4 },
            { -21734, 10, -4 },
            { -26734, 10, -4 },
            { -11734, 10, -4 },
            { -3573, 10, -4 },
            { 11068, 10, -4 },
            { -2175, 10, -4 },
            { 4529, 10, -4 },
            { 17979, 10, -4 },
            { 31407, 10, -4 },
            { 23613, 10, -4 },
            { -16734, 10, -4 },
            { 17224, 10, -4 },
            { 39834, 10, -4 },
            { -39834, 10, -4 },
            { -39834, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              wedge-down,
              wedge-up,
              wedge-down,
              aromatic,
              aromatic
            },
            aid1 {
              5,
              5,
              6,
              6,
              7,
              7,
              8,
              8,
              10,
              11,
              13,
              15,
              17
            },
            aid2 {
              15,
              16,
              16,
              17,
              15,
              19,
              18,
              19,
              5,
              3,
              14,
              17,
              18
            }
          }
        }
      }
    }
  },
  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 { 338, 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 7
    },
    {
      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 3
    },
    {
      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 2
    },
    {
      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 '00000371C073B0000400000000000000000000000001624000002C0000
00000000005801F800001E0210080000081CE1970605F0BF4C1600A0010661640080802D1110A0
01502028541081580240C8401E44080F0002C30020B03002000000000000000000000000000000
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 "(2R,3S,5R)-5-(6-amino-2-chloro-purin-9-yl)-2-(hydroxymethyl)
tetrahydrofuran-3-ol"
    },
    {
      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 "(2R,3S,5R)-5-(6-amino-2-chloro-9-purinyl)-2-(hydroxymethyl)-
3-oxolanol"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)o
xolan-3-ol"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "(2R,3S,5R)-5-(6-azanyl-2-chloranyl-purin-9-yl)-2-(hydroxymet
hyl)oxolan-3-ol"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "(2R,3S,5R)-5-(6-amino-2-chloro-purin-9-yl)-2-methylol-tetrah
ydrofuran-3-ol"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1
-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "PTOAARAWEBMLNO-KVQBGUIXSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.05.21"
      },
      value fval { 8, 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 { 285062867, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value sval "C10H12ClN5O3"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 28568698, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "C1C(C(OC1N2C=NC3=C2N=C(N=C3N)Cl)CO)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]([C@H](O[C@H]1N2C=NC3=C2N=C(N=C3N)Cl)CO)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 { 119, 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 { 285062867, 10, -6 }
    }
  },
  count {
    heavy-atom 19,
    atom-chiral 3,
    atom-chiral-def 3,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 3
  }
}