PC-Compound ::= {
  id {
    id cid 443130
  },
  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
    },
    element {
      hg,
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      5,
      5,
      6,
      6,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      13,
      13,
      14,
      15,
      15,
      16,
      16,
      16,
      17,
      17,
      18,
      18,
      19,
      20,
      20,
      20
    },
    aid2 {
      5,
      11,
      9,
      16,
      14,
      20,
      12,
      37,
      38,
      21,
      39,
      21,
      10,
      12,
      27,
      10,
      11,
      22,
      23,
      24,
      25,
      26,
      13,
      14,
      15,
      17,
      18,
      28,
      29,
      30,
      31,
      19,
      32,
      19,
      33,
      34,
      21,
      35,
      36
    },
    order {
      complex,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 9,
      above 2,
      top 10,
      bottom 11,
      below 22,
      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
      },
      conformers {
        {
          x {
            { 94651, 10, -4 },
            { 94651, 10, -4 },
            { 5135, 10, -3 },
            { 6001, 10, -3 },
            { 94651, 10, -4 },
            { 25369, 10, -4 },
            { 3403, 10, -3 },
            { 77331, 10, -4 },
            { 85991, 10, -4 },
            { 77331, 10, -4 },
            { 85991, 10, -4 },
            { 68671, 10, -4 },
            { 68671, 10, -4 },
            { 6001, 10, -3 },
            { 77331, 10, -4 },
            { 103312, 10, -4 },
            { 6001, 10, -3 },
            { 77331, 10, -4 },
            { 68671, 10, -4 },
            { 4269, 10, -3 },
            { 3403, 10, -3 },
            { 85991, 10, -4 },
            { 7521, 10, -3 },
            { 71225, 10, -4 },
            { 83871, 10, -4 },
            { 79885, 10, -4 },
            { 827, 10, -2 },
            { 827, 10, -2 },
            { 106412, 10, -4 },
            { 108681, 10, -4 },
            { 100212, 10, -4 },
            { 54641, 10, -4 },
            { 827, 10, -2 },
            { 68671, 10, -4 },
            { 38705, 10, -4 },
            { 46675, 10, -4 },
            { 100021, 10, -4 },
            { 89282, 10, -4 },
            { 2, 10, 0 }
          },
          y {
            { 2595, 10, -3 },
            { 595, 10, -3 },
            { -1905, 10, -3 },
            { -405, 10, -3 },
            { 3595, 10, -3 },
            { -2405, 10, -3 },
            { -905, 10, -3 },
            { -405, 10, -3 },
            { 1095, 10, -3 },
            { 595, 10, -3 },
            { 2095, 10, -3 },
            { -905, 10, -3 },
            { -1905, 10, -3 },
            { -2405, 10, -3 },
            { -2405, 10, -3 },
            { 1095, 10, -3 },
            { -3405, 10, -3 },
            { -3405, 10, -3 },
            { -3905, 10, -3 },
            { -2405, 10, -3 },
            { -1905, 10, -3 },
            { 475, 10, -3 },
            { 11776, 10, -4 },
            { 4873, 10, -4 },
            { 26776, 10, -4 },
            { 19873, 10, -4 },
            { -715, 10, -3 },
            { -2095, 10, -3 },
            { 5581, 10, -4 },
            { 1405, 10, -3 },
            { 16319, 10, -4 },
            { -3715, 10, -3 },
            { -3715, 10, -3 },
            { -4525, 10, -3 },
            { -288, 10, -2 },
            { -288, 10, -2 },
            { 3905, 10, -3 },
            { 3905, 10, -3 },
            { -2095, 10, -3 }
          },
          style {
            annotation {
              wavy,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              9,
              13,
              13,
              14,
              15,
              17,
              18
            },
            aid2 {
              10,
              14,
              15,
              17,
              18,
              19,
              19
            }
          }
        }
      }
    }
  },
  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 { 328, 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 6
    },
    {
      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 3
    },
    {
      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 9
    },
    {
      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 '00000371E0723800000000000000000100000000000000000000300000
000000000000010000001E00100800000C14E19806320E82C00600880221D21802820800242000
0888814E0CC80F263684B51F873968E6F6119BA98798C8208E0000000000080000000000000010
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 "[3-[[2-(carboxymethoxy)benzoyl]amino]-2-methoxy-propyl]mercu
ry;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 "[3-[[[2-(carboxymethoxy)phenyl]-oxomethyl]amino]-2-methoxypr
opyl]mercury;hydrate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "[3-[[2-(carboxymethoxy)benzoyl]amino]-2-methoxypropyl]mercur
y;hydrate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "[3-[[2-(2-hydroxy-2-oxoethyloxy)phenyl]carbonylamino]-2-meth
oxy-propyl]mercury;hydrate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "[3-[[2-(carboxymethoxy)benzoyl]amino]-2-methoxy-propyl]mercu
ry;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/C13H16NO5.Hg.H2O/c1-9(18-2)7-14-13(17)10-5-3-4-6-11
(10)19-8-12(15)16;;/h3-6,9H,1,7-8H2,2H3,(H,14,17)(H,15,16);;1H2"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "GCUOGPZRDRUOAP-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 486084055, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C13H18HgNO6"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 48487512, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "COC(CNC(=O)C1=CC=CC=C1OCC(=O)O)C[Hg].O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "COC(CNC(=O)C1=CC=CC=C1OCC(=O)O)C[Hg].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 { 859, 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 { 486084055, 10, -6 }
    }
  },
  count {
    heavy-atom 21,
    atom-chiral 1,
    atom-chiral-def 0,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 2,
    tautomers 2
  }
}