PC-Compound ::= {
  id {
    id cid 11461654
  },
  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 {
      i,
      o,
      o,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      b,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14
    },
    aid2 {
      15,
      4,
      16,
      5,
      16,
      5,
      6,
      7,
      8,
      9,
      17,
      18,
      19,
      20,
      21,
      22,
      23,
      24,
      25,
      26,
      27,
      28,
      11,
      12,
      16,
      13,
      29,
      14,
      30,
      15,
      31,
      15,
      32
    },
    order {
      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,
      double,
      single,
      double,
      single,
      single,
      single
    }
  },
  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 {
            { 34511, 10, -4 },
            { 42601, 10, -4 },
            { 2642, 10, -3 },
            { 39511, 10, -4 },
            { 29511, 10, -4 },
            { 49021, 10, -4 },
            { 39511, 10, -4 },
            { 2, 10, 0 },
            { 29511, 10, -4 },
            { 34511, 10, -4 },
            { 2585, 10, -3 },
            { 43171, 10, -4 },
            { 2585, 10, -3 },
            { 43171, 10, -4 },
            { 34511, 10, -4 },
            { 34511, 10, -4 },
            { 50937, 10, -4 },
            { 54918, 10, -4 },
            { 47105, 10, -4 },
            { 45711, 10, -4 },
            { 39511, 10, -4 },
            { 33311, 10, -4 },
            { 21916, 10, -4 },
            { 14103, 10, -4 },
            { 18084, 10, -4 },
            { 35711, 10, -4 },
            { 29511, 10, -4 },
            { 23311, 10, -4 },
            { 20481, 10, -4 },
            { 4854, 10, -3 },
            { 20481, 10, -4 },
            { 4854, 10, -3 }
          },
          y {
            { -32694, 10, -4 },
            { 13184, 10, -4 },
            { 13184, 10, -4 },
            { 22694, 10, -4 },
            { 22694, 10, -4 },
            { 25784, 10, -4 },
            { 32694, 10, -4 },
            { 25784, 10, -4 },
            { 32694, 10, -4 },
            { -2694, 10, -4 },
            { -7694, 10, -4 },
            { -7694, 10, -4 },
            { -17694, 10, -4 },
            { -17694, 10, -4 },
            { -22694, 10, -4 },
            { 7306, 10, -4 },
            { 19888, 10, -4 },
            { 277, 10, -2 },
            { 31681, 10, -4 },
            { 32694, 10, -4 },
            { 38894, 10, -4 },
            { 32694, 10, -4 },
            { 31681, 10, -4 },
            { 277, 10, -2 },
            { 19888, 10, -4 },
            { 32694, 10, -4 },
            { 38894, 10, -4 },
            { 32694, 10, -4 },
            { -4594, 10, -4 },
            { -4594, 10, -4 },
            { -20794, 10, -4 },
            { -20794, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              10,
              10,
              11,
              12,
              13,
              14
            },
            aid2 {
              11,
              12,
              13,
              14,
              15,
              15
            }
          }
        }
      }
    }
  },
  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 { 244, 10, 0 }
    },
    {
      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 2
    },
    {
      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 0
    },
    {
      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 1
    },
    {
      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 '00000371E2703000000200000000000000000000000120000000300000
000000000000010000281A00200000000C44829000320080000000800020420000020000200000
088800000088092022801110802000208000088807000000088000000000000000000000000000
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 "2-(4-iodophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane"
    },
    {
      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 "2-(4-iodophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "2-(4-iodophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "2-(4-iodophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "2-(4-iodophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "InChI=1S/C12H16BIO2/c1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8
-6-9/h5-8H,1-4H3"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "ACCWXFPZHMACEN-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 330028808, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C12H16BIO2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 32996971, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)I"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)I"
    },
    {
      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 { 185, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 330028808, 10, -6 }
    }
  },
  count {
    heavy-atom 16,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}