PC-Compound ::= {
  id {
    id cid 16682734
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      18
    },
    element {
      bi,
      o,
      o,
      o,
      o,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h
    },
    radical {
      {
        aid 1,
        type doublet
      }
    }
  },
  bonds {
    aid1 {
      1,
      1,
      1,
      2,
      3,
      4,
      4,
      5,
      6,
      6,
      6,
      7,
      8,
      8,
      9,
      9,
      11,
      11,
      12
    },
    aid2 {
      2,
      3,
      4,
      7,
      10,
      17,
      18,
      10,
      7,
      8,
      10,
      9,
      11,
      13,
      12,
      14,
      12,
      15,
      16
    },
    order {
      single,
      single,
      complex,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { 3403, 10, -3 },
            { 4269, 10, -3 },
            { 3403, 10, -3 },
            { 25369, 10, -4 },
            { 4269, 10, -3 },
            { 5135, 10, -3 },
            { 5135, 10, -3 },
            { 6029, 10, -3 },
            { 6029, 10, -3 },
            { 4269, 10, -3 },
            { 6935, 10, -3 },
            { 6935, 10, -3 },
            { 60218, 10, -4 },
            { 60218, 10, -4 },
            { 74708, 10, -4 },
            { 74708, 10, -4 },
            { 2, 10, 0 },
            { 25369, 10, -4 }
          },
          y {
            { 69, 10, -2 },
            { 119, 10, -2 },
            { -31, 10, -2 },
            { 119, 10, -2 },
            { -181, 10, -2 },
            { -31, 10, -2 },
            { 69, 10, -2 },
            { -8447, 10, -4 },
            { 12247, 10, -4 },
            { -81, 10, -2 },
            { -3308, 10, -4 },
            { 7108, 10, -4 },
            { -14646, 10, -4 },
            { 18446, 10, -4 },
            { -6429, 10, -4 },
            { 10229, 10, -4 },
            { 88, 10, -2 },
            { 181, 10, -2 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              6,
              6,
              7,
              8,
              9,
              11
            },
            aid2 {
              7,
              8,
              9,
              11,
              12,
              12
            }
          }
        }
      }
    }
  },
  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 "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 173, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 4
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 1
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 0
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value binary '0000037180603800000000000000000020000000000000000000344000
000000000000910000001A00000800000C04809800300E80000000880220D20800020000242000
0888010608C808273680151280314025E01108898788C8208E0000000000080000000000000010
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "1,3,2$l^{2}-benzodioxabismin-4-one;hydrate"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "1,3,2$l^{2}-benzodioxabismin-4-one;hydrate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "1,3,2$l^{2}-benzodioxabismin-4-one;hydrate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "1,3,2$l^{2}-benzodioxabismin-4-one;hydrate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "1,3,2$l^{2}-benzodioxabismin-4-one;hydrate"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C7H6O3.Bi.H2O/c8-6-4-2-1-3-5(6)7(9)10;;/h1-4,8H,(H,
9,10);;1H2/q;+2;/p-2"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "QBWLKDFBINPHFT-UHFFFAOYSA-L"
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 363007007, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C7H6BiO4"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 36310054, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "C1=CC=C2C(=C1)C(=O)O[Bi]O2.O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "C1=CC=C2C(=C1)C(=O)O[Bi]O2.O"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 365, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 363007007, 10, -6 }
    }
  },
  count {
    heavy-atom 12,
    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 2,
    tautomers 1
  }
}