PC-Compound ::= {
  id {
    id cid 21597602
  },
  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,
      36,
      37,
      38,
      39,
      40,
      41,
      42,
      43,
      44
    },
    element {
      br,
      br,
      br,
      o,
      o,
      o,
      o,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      4,
      5,
      5,
      6,
      7,
      8,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      15,
      16,
      16,
      16,
      17,
      17,
      18,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      21,
      22,
      22,
      23,
      23,
      24,
      24,
      25,
      26,
      26
    },
    aid2 {
      10,
      11,
      27,
      25,
      28,
      27,
      29,
      28,
      29,
      9,
      10,
      12,
      14,
      11,
      13,
      15,
      20,
      22,
      21,
      23,
      16,
      24,
      30,
      17,
      24,
      31,
      18,
      25,
      32,
      19,
      25,
      33,
      17,
      20,
      34,
      21,
      35,
      19,
      22,
      36,
      23,
      37,
      26,
      38,
      26,
      39,
      27,
      40,
      27,
      41,
      28,
      42,
      43,
      29,
      44
    },
    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,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 8,
      above 9,
      top 10,
      bottom 12,
      below 14,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 9,
      above 8,
      top 11,
      bottom 13,
      below 15,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 10,
      above 1,
      top 8,
      bottom 20,
      below 22,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 11,
      above 2,
      top 9,
      bottom 21,
      below 23,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 12,
      above 8,
      top 16,
      bottom 24,
      below 30,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 13,
      above 9,
      top 17,
      bottom 24,
      below 31,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 14,
      above 8,
      top 18,
      bottom 25,
      below 32,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 15,
      above 9,
      top 19,
      bottom 25,
      below 33,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 16,
      above 12,
      top 17,
      bottom 20,
      below 34,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 17,
      above 13,
      top 16,
      bottom 21,
      below 35,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 18,
      above 14,
      top 19,
      bottom 22,
      below 36,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 19,
      above 15,
      top 18,
      bottom 23,
      below 37,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 20,
      above 10,
      top 16,
      bottom 26,
      below 38,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 21,
      above 11,
      top 17,
      bottom 26,
      below 39,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 22,
      above 10,
      top 18,
      bottom 27,
      below 40,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 23,
      above 11,
      top 19,
      bottom 27,
      below 41,
      parity any,
      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,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44
      },
      conformers {
        {
          x {
            { 37506, 10, -4 },
            { 50885, 10, -4 },
            { 2, 10, 0 },
            { 88373, 10, -4 },
            { 28947, 10, -4 },
            { 95472, 10, -4 },
            { 31094, 10, -4 },
            { 53686, 10, -4 },
            { 66638, 10, -4 },
            { 45596, 10, -4 },
            { 56756, 10, -4 },
            { 61776, 10, -4 },
            { 69708, 10, -4 },
            { 5059, 10, -3 },
            { 72018, 10, -4 },
            { 58686, 10, -4 },
            { 61733, 10, -4 },
            { 40649, 10, -4 },
            { 30673, 10, -4 },
            { 48686, 10, -4 },
            { 53686, 10, -4 },
            { 37569, 10, -4 },
            { 25006, 10, -4 },
            { 7881, 10, -3 },
            { 81673, 10, -4 },
            { 45639, 10, -4 },
            { 29788, 10, -4 },
            { 87102, 10, -4 },
            { 35549, 10, -4 },
            { 62875, 10, -4 },
            { 70577, 10, -4 },
            { 5378, 10, -3 },
            { 68922, 10, -4 },
            { 64886, 10, -4 },
            { 6676, 10, -3 },
            { 41028, 10, -4 },
            { 28121, 10, -4 },
            { 52337, 10, -4 },
            { 53686, 10, -4 },
            { 3244, 10, -3 },
            { 18814, 10, -4 },
            { 82909, 10, -4 },
            { 83857, 10, -4 },
            { 43537, 10, -4 }
          },
          y {
            { -7402, 10, -4 },
            { 29017, 10, -4 },
            { -1064, 10, -3 },
            { 22828, 10, -4 },
            { -2613, 10, -4 },
            { 7747, 10, -4 },
            { 13996, 10, -4 },
            { -19158, 10, -4 },
            { 20922, 10, -4 },
            { -1328, 10, -3 },
            { 20922, 10, -4 },
            { -1328, 10, -3 },
            { 11529, 10, -4 },
            { -28604, 10, -4 },
            { 28984, 10, -4 },
            { -3769, 10, -4 },
            { 5693, 10, -4 },
            { -28596, 10, -4 },
            { -2983, 10, -3 },
            { -3769, 10, -4 },
            { 11529, 10, -4 },
            { -19144, 10, -4 },
            { -21529, 10, -4 },
            { 82, 10, -2 },
            { 2983, 10, -3 },
            { 5693, 10, -4 },
            { -12688, 10, -4 },
            { 13219, 10, -4 },
            { 5043, 10, -4 },
            { -7178, 10, -4 },
            { 539, 10, -3 },
            { -3392, 10, -3 },
            { 34356, 10, -4 },
            { -3761, 10, -4 },
            { 2064, 10, -4 },
            { -34784, 10, -4 },
            { -35481, 10, -4 },
            { 1242, 10, -4 },
            { 5329, 10, -4 },
            { -22627, 10, -4 },
            { -21849, 10, -4 },
            { 3548, 10, -4 },
            { 35633, 10, -4 },
            { 11526, 10, -4 }
          },
          style {
            annotation {
              wavy,
              wavy,
              wavy,
              wavy,
              wavy,
              wavy,
              wavy,
              wavy,
              wavy,
              wavy,
              wavy,
              wavy,
              wavy,
              wavy,
              wavy,
              wavy
            },
            aid1 {
              8,
              9,
              10,
              11,
              12,
              13,
              14,
              15,
              16,
              17,
              18,
              19,
              20,
              21,
              22,
              23
            },
            aid2 {
              10,
              8,
              1,
              2,
              24,
              24,
              25,
              25,
              12,
              13,
              14,
              15,
              26,
              26,
              27,
              27
            }
          }
        }
      }
    }
  },
  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 "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 11, 10, 2 }
    },
    {
      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 4
    },
    {
      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 0
    },
    {
      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 '00000371C0783800001800000000000000000000000183060C18000000
00068D000000000000001A00400000018F14A08002000800000400080000900800000000000000
00000100002000001200000002000004000000000188E8FC8F8000000000000000800004000020
000188000C400000'H
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "InChI=1S/C22H15Br3O4/c23-20-9-1-2-8-5-7(1)18(20)11-3-4-12(13
(11)28-16(5)26)19(8,18)21(24)10(2)6(9)17(27)29-22(25,14(3)20)15(4)21/h1-15H"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "NNXUXIIWOJXUKO-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { 26, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 581849999, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C22H15Br3O4"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 5830641, 10, -4 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C12C3C4C5C1C67C48C9C1C(C6C9OC5=O)C4C7(C2C2C3C8(C1C4(OC2=O)Br
)Br)Br"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C12C3C4C5C1C67C48C9C1C(C6C9OC5=O)C4C7(C2C2C3C8(C1C4(OC2=O)Br
)Br)Br"
    },
    {
      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 { 526, 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 { 579852045, 10, -6 }
    }
  },
  count {
    heavy-atom 29,
    atom-chiral 16,
    atom-chiral-def 0,
    atom-chiral-undef 16,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}