PC-Compound ::= {
  id {
    id cid 8759
  },
  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
    },
    element {
      na,
      na,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    },
    charge {
      {
        aid 1,
        value 1
      },
      {
        aid 2,
        value 1
      },
      {
        aid 7,
        value -1
      },
      {
        aid 8,
        value -1
      }
    }
  },
  bonds {
    aid1 {
      3,
      3,
      4,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      15,
      15,
      15,
      16,
      16,
      16,
      17,
      17,
      17,
      18,
      18,
      18
    },
    aid2 {
      20,
      35,
      19,
      36,
      20,
      19,
      22,
      21,
      22,
      21,
      13,
      16,
      18,
      14,
      15,
      17,
      14,
      23,
      24,
      25,
      26,
      20,
      27,
      28,
      19,
      29,
      30,
      22,
      31,
      32,
      21,
      33,
      34
    },
    order {
      single,
      single,
      single,
      single,
      double,
      double,
      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
    }
  },
  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
      },
      conformers {
        {
          x {
            { 68671, 10, -4 },
            { 3403, 10, -3 },
            { 25369, 10, -4 },
            { 85991, 10, -4 },
            { 3403, 10, -3 },
            { 77331, 10, -4 },
            { 68671, 10, -4 },
            { 3403, 10, -3 },
            { 5135, 10, -3 },
            { 4269, 10, -3 },
            { 6001, 10, -3 },
            { 5135, 10, -3 },
            { 6001, 10, -3 },
            { 5135, 10, -3 },
            { 4269, 10, -3 },
            { 68671, 10, -4 },
            { 6001, 10, -3 },
            { 5135, 10, -3 },
            { 77331, 10, -4 },
            { 3403, 10, -3 },
            { 4269, 10, -3 },
            { 6001, 10, -3 },
            { 62131, 10, -4 },
            { 66116, 10, -4 },
            { 4923, 10, -3 },
            { 45244, 10, -4 },
            { 38705, 10, -4 },
            { 46675, 10, -4 },
            { 72656, 10, -4 },
            { 64685, 10, -4 },
            { 66116, 10, -4 },
            { 62131, 10, -4 },
            { 55335, 10, -4 },
            { 47365, 10, -4 },
            { 2, 10, 0 },
            { 9136, 10, -3 }
          },
          y {
            { -35, 10, -1 },
            { 35, 10, -1 },
            { -1, 10, 0 },
            { 25, 10, -1 },
            { 5, 10, -1 },
            { 1, 10, 0 },
            { -25, 10, -1 },
            { 25, 10, -1 },
            { -25, 10, -1 },
            { 1, 10, 0 },
            { 2, 10, 0 },
            { -5, 10, -1 },
            { 1, 10, 0 },
            { 5, 10, -1 },
            { -1, 10, 0 },
            { 25, 10, -1 },
            { -1, 10, 0 },
            { 25, 10, -1 },
            { 2, 10, 0 },
            { -5, 10, -1 },
            { 2, 10, 0 },
            { -2, 10, 0 },
            { 4174, 10, -4 },
            { 11077, 10, -4 },
            { 10826, 10, -4 },
            { 3923, 10, -4 },
            { -1475, 10, -3 },
            { -1475, 10, -3 },
            { 2975, 10, -3 },
            { 2975, 10, -3 },
            { -11077, 10, -4 },
            { -4174, 10, -4 },
            { 2975, 10, -3 },
            { 2975, 10, -3 },
            { -69, 10, -2 },
            { 219, 10, -2 }
          }
        }
      }
    }
  },
  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 { 336, 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 2
    },
    {
      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 '00000371C0733C30000000000000000000000000000000000000000000
000000000000000000001E00000800000000C18004000803000200080000900800000000000000
000000880000024000000020100000000000900000000000000000000000000000000000000000
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;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(
carboxymethyl)amino]acetate"
    },
    {
      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;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(
carboxymethyl)amino]acetate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "disodium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(
carboxymethyl)amino]acetate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "disodium;2-[2-hydroxy-2-oxoethyl-[2-[2-hydroxy-2-oxoethyl-(2
-oxidanidyl-2-oxidanylidene-ethyl)amino]ethyl]amino]ethanoate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "disodium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(
carboxymethyl)amino]acetate"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C10H16N2O8.2Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(1
7)18)6-10(19)20;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;/q;2*+1/p-2"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "ZGTMUACCHSMWAC-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 { 336054554, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C10H14N2Na2O8"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 336206299, 10, -6 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[Na+].[Na+]"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[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 { 161, 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 { 336054554, 10, -6 }
    }
  },
  count {
    heavy-atom 22,
    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 3,
    tautomers 1
  }
}