PC-Compound ::= {
  id {
    id cid 71371
  },
  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,
      45,
      46,
      47,
      48,
      49,
      50,
      51,
      52,
      53,
      54,
      55,
      56,
      57,
      58,
      59,
      60,
      61,
      62,
      63,
      64,
      65,
      66,
      67,
      68,
      69,
      70
    },
    element {
      i,
      i,
      i,
      i,
      i,
      i,
      i,
      na,
      na,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      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,
      h,
      h,
      h,
      h,
      h,
      h
    },
    charge {
      {
        aid 8,
        value 1
      },
      {
        aid 9,
        value 1
      },
      {
        aid 12,
        value -1
      },
      {
        aid 14,
        value -1
      }
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      10,
      10,
      11,
      11,
      12,
      13,
      14,
      15,
      16,
      16,
      17,
      17,
      18,
      18,
      18,
      19,
      19,
      19,
      20,
      20,
      20,
      20,
      21,
      21,
      21,
      21,
      22,
      22,
      23,
      23,
      24,
      24,
      25,
      25,
      26,
      26,
      27,
      27,
      28,
      28,
      29,
      29,
      30,
      30,
      33,
      33,
      38,
      38,
      39,
      39,
      40,
      40,
      41,
      41,
      42,
      42,
      43,
      43,
      44,
      45,
      46,
      47,
      47
    },
    aid2 {
      31,
      32,
      34,
      35,
      44,
      45,
      46,
      30,
      38,
      33,
      39,
      36,
      36,
      37,
      37,
      48,
      69,
      49,
      70,
      22,
      60,
      61,
      24,
      62,
      63,
      22,
      23,
      50,
      51,
      24,
      25,
      52,
      53,
      36,
      54,
      26,
      27,
      37,
      55,
      28,
      29,
      32,
      56,
      31,
      57,
      35,
      58,
      34,
      59,
      31,
      32,
      34,
      35,
      40,
      41,
      42,
      43,
      45,
      64,
      44,
      65,
      46,
      66,
      47,
      67,
      48,
      48,
      49,
      49,
      68
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      double,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      double,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 22,
      above 18,
      top 20,
      bottom 36,
      below 54,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 24,
      above 19,
      top 21,
      bottom 37,
      below 55,
      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,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70
      },
      conformers {
        {
          x {
            { 827, 10, -2 },
            { 117341, 10, -4 },
            { 5369, 10, -4 },
            { 4001, 10, -3 },
            { 117341, 10, -4 },
            { 134662, 10, -4 },
            { 57331, 10, -4 },
            { 827, 10, -2 },
            { 5369, 10, -4 },
            { 100021, 10, -4 },
            { 2269, 10, -3 },
            { 827, 10, -2 },
            { 100021, 10, -4 },
            { 5369, 10, -4 },
            { 2269, 10, -3 },
            { 134662, 10, -4 },
            { 57331, 10, -4 },
            { 827, 10, -2 },
            { 5369, 10, -4 },
            { 100021, 10, -4 },
            { 2269, 10, -3 },
            { 9136, 10, -3 },
            { 100021, 10, -4 },
            { 1403, 10, -3 },
            { 2269, 10, -3 },
            { 108681, 10, -4 },
            { 9136, 10, -3 },
            { 3135, 10, -3 },
            { 1403, 10, -3 },
            { 100021, 10, -4 },
            { 9136, 10, -3 },
            { 108681, 10, -4 },
            { 2269, 10, -3 },
            { 1403, 10, -3 },
            { 3135, 10, -3 },
            { 9136, 10, -3 },
            { 1403, 10, -3 },
            { 108681, 10, -4 },
            { 3135, 10, -3 },
            { 117341, 10, -4 },
            { 108681, 10, -4 },
            { 4001, 10, -3 },
            { 3135, 10, -3 },
            { 117341, 10, -4 },
            { 126002, 10, -4 },
            { 48671, 10, -4 },
            { 4001, 10, -3 },
            { 126002, 10, -4 },
            { 48671, 10, -4 },
            { 102141, 10, -4 },
            { 106127, 10, -4 },
            { 2481, 10, -3 },
            { 28796, 10, -4 },
            { 9136, 10, -3 },
            { 866, 10, -3 },
            { 11405, 10, -3 },
            { 85991, 10, -4 },
            { 3672, 10, -3 },
            { 866, 10, -3 },
            { 77331, 10, -4 },
            { 827, 10, -2 },
            { 0, 10, 0 },
            { 5369, 10, -4 },
            { 117341, 10, -4 },
            { 103312, 10, -4 },
            { 4001, 10, -3 },
            { 25981, 10, -4 },
            { 4001, 10, -3 },
            { 134662, 10, -4 },
            { 57331, 10, -4 }
          },
          y {
            { 6, 10, 0 },
            { 6, 10, 0 },
            { 619, 10, -2 },
            { 619, 10, -2 },
            { 1, 10, 1 },
            { 7, 10, 0 },
            { 719, 10, -2 },
            { 0, 10, 0 },
            { 19, 10, -2 },
            { 7, 10, 0 },
            { 719, 10, -2 },
            { 1, 10, 0 },
            { 1, 10, 0 },
            { 119, 10, -2 },
            { 119, 10, -2 },
            { 9, 10, 0 },
            { 919, 10, -2 },
            { 3, 10, 0 },
            { 319, 10, -2 },
            { 3, 10, 0 },
            { 319, 10, -2 },
            { 25, 10, -1 },
            { 4, 10, 0 },
            { 269, 10, -2 },
            { 419, 10, -2 },
            { 45, 10, -1 },
            { 45, 10, -1 },
            { 469, 10, -2 },
            { 469, 10, -2 },
            { 6, 10, 0 },
            { 55, 10, -1 },
            { 55, 10, -1 },
            { 619, 10, -2 },
            { 569, 10, -2 },
            { 569, 10, -2 },
            { 15, 10, -1 },
            { 169, 10, -2 },
            { 75, 10, -1 },
            { 769, 10, -2 },
            { 7, 10, 0 },
            { 85, 10, -1 },
            { 719, 10, -2 },
            { 869, 10, -2 },
            { 9, 10, 0 },
            { 75, 10, -1 },
            { 769, 10, -2 },
            { 919, 10, -2 },
            { 85, 10, -1 },
            { 869, 10, -2 },
            { 24174, 10, -4 },
            { 31077, 10, -4 },
            { 26074, 10, -4 },
            { 32977, 10, -4 },
            { 312, 10, -2 },
            { 238, 10, -2 },
            { 419, 10, -2 },
            { 419, 10, -2 },
            { 438, 10, -2 },
            { 438, 10, -2 },
            { 269, 10, -2 },
            { 362, 10, -2 },
            { 288, 10, -2 },
            { 381, 10, -2 },
            { 638, 10, -2 },
            { 881, 10, -2 },
            { 657, 10, -2 },
            { 9, 10, 0 },
            { 981, 10, -2 },
            { 962, 10, -2 },
            { 981, 10, -2 }
          },
          style {
            annotation {
              wedge-up,
              aromatic,
              aromatic,
              wedge-up,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              22,
              23,
              23,
              24,
              25,
              25,
              26,
              27,
              28,
              29,
              30,
              30,
              33,
              33,
              38,
              38,
              39,
              39,
              40,
              41,
              42,
              43,
              44,
              45,
              46,
              47
            },
            aid2 {
              18,
              26,
              27,
              19,
              28,
              29,
              32,
              31,
              35,
              34,
              31,
              32,
              34,
              35,
              40,
              41,
              42,
              43,
              45,
              44,
              46,
              47,
              48,
              48,
              49,
              49
            }
          }
        }
      }
    }
  },
  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 { 811, 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 10
    },
    {
      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 4
    },
    {
      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 8
    },
    {
      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 '00000371E07B3C300003800000000000000000000000000000003060C1
800000000000015400001E00300800000C2CC39804300E80400600880220D20800020800202000
0888818608880E263286B11B827820A4D01108B807D8C8A08E2100000000000000420000000000
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 "disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,
5-diiodo-phenyl]propanoate;(2S)-2-amino-3-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-di
iodo-phenyl]propanoate"
    },
    {
      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 "disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5
-diiodophenyl]propanoate;(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiod
ophenyl]propanoate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5
-diiodophenyl]propanoate;(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiod
ophenyl]propanoate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "disodium;(2S)-2-azanyl-3-[3,5-bis(iodanyl)-4-(3-iodanyl-4-ox
idanyl-phenoxy)phenyl]propanoate;(2S)-2-azanyl-3-[4-[3,5-bis(iodanyl)-4-oxidan
yl-phenoxy]-3,5-bis(iodanyl)phenyl]propanoate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,
5-diiodo-phenyl]propionate;(2S)-2-amino-3-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-di
iodo-phenyl]propionate"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C15H11I4NO4.C15H12I3NO4.2Na/c16-8-4-7(5-9(17)13(8)2
1)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;16-9-6-8(1-2-13(9)20)23-14-10(17
)3-7(4-11(14)18)5-12(19)15(21)22;;/h1-2,4-5,12,21H,3,20H2,(H,22,23);1-4,6,12,2
0H,5,19H2,(H,21,22);;/q;;2*+1/p-2/t2*12-;;/m00../s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "LKYWLLWWYBVUPP-XOCLESOZSA-L"
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 147144064, 10, -5 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C30H21I7N2Na2O8"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 1471807169, 10, -6 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)[O-])N)I)I)O.C1=C(C=C(C
(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)[O-])N.[Na+].[Na+]"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)[O-])N)I)I)O.C1=C(
C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)[O-])N.[Na+].[Na+]"
    },
    {
      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 { 191, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 147144064, 10, -5 }
    }
  },
  count {
    heavy-atom 49,
    atom-chiral 2,
    atom-chiral-def 2,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 4,
    tautomers 6
  }
}