PC-Compound ::= {
  id {
    id cid 11508569
  },
  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
    },
    element {
      na,
      na,
      na,
      na,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    },
    charge {
      {
        aid 1,
        value 1
      },
      {
        aid 2,
        value 1
      },
      {
        aid 3,
        value 1
      },
      {
        aid 4,
        value 1
      },
      {
        aid 5,
        value -1
      },
      {
        aid 7,
        value -1
      },
      {
        aid 8,
        value -1
      },
      {
        aid 11,
        value -1
      }
    }
  },
  bonds {
    aid1 {
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      15,
      16,
      16,
      16,
      17,
      17,
      17,
      18,
      18,
      18
    },
    aid2 {
      19,
      19,
      20,
      21,
      20,
      21,
      22,
      22,
      14,
      16,
      17,
      15,
      19,
      23,
      18,
      24,
      25,
      20,
      26,
      27,
      21,
      28,
      29,
      22,
      30,
      31
    },
    order {
      single,
      double,
      single,
      single,
      double,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 14,
      above 13,
      top 15,
      bottom 19,
      below 23,
      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
      },
      conformers {
        {
          x {
            { 2, 10, 0 },
            { 71962, 10, -4 },
            { 71962, 10, -4 },
            { 2866, 10, -3 },
            { 2866, 10, -3 },
            { 3732, 10, -3 },
            { 71962, 10, -4 },
            { 63301, 10, -4 },
            { 54641, 10, -4 },
            { 71962, 10, -4 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 54641, 10, -4 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 63301, 10, -4 },
            { 54641, 10, -4 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 63301, 10, -4 },
            { 63301, 10, -4 },
            { 3732, 10, -3 },
            { 45981, 10, -4 },
            { 48101, 10, -4 },
            { 52087, 10, -4 },
            { 69407, 10, -4 },
            { 65422, 10, -4 },
            { 5252, 10, -3 },
            { 48535, 10, -4 },
            { 352, 10, -2 },
            { 31215, 10, -4 }
          },
          y {
            { 75, 10, -2 },
            { -225, 10, -2 },
            { 375, 10, -2 },
            { -375, 10, -2 },
            { 25, 10, -2 },
            { 175, 10, -2 },
            { -125, 10, -2 },
            { 325, 10, -2 },
            { -125, 10, -2 },
            { 175, 10, -2 },
            { -275, 10, -2 },
            { -275, 10, -2 },
            { 75, 10, -2 },
            { 25, 10, -2 },
            { -75, 10, -2 },
            { 25, 10, -2 },
            { 175, 10, -2 },
            { -125, 10, -2 },
            { 75, 10, -2 },
            { -75, 10, -2 },
            { 225, 10, -2 },
            { -225, 10, -2 },
            { 11, 10, -1 },
            { -13326, 10, -4 },
            { -6423, 10, -4 },
            { 1423, 10, -4 },
            { 8326, 10, -4 },
            { 23326, 10, -4 },
            { 16423, 10, -4 },
            { -6674, 10, -4 },
            { -13577, 10, -4 }
          },
          style {
            annotation {
              wavy
            },
            aid1 {
              14
            },
            aid2 {
              23
            }
          }
        }
      }
    }
  },
  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 { 314, 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 9
    },
    {
      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 0
    },
    {
      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 5
    },
    {
      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 '00000371C0723C30000000000000000000000000000000000000000000
000000000000000000001E00000000000828C18004000803000000080000900800000000000000
000001880000020012008020040000040000900000AC2600000000000000000000000000000000
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 "tetrasodium;2-[bis(carboxylatomethyl)amino]pentanedioate"
    },
    {
      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 "tetrasodium;2-[bis(carboxylatomethyl)amino]pentanedioate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "tetrasodium;2-[bis(carboxylatomethyl)amino]pentanedioate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "tetrasodium;2-[bis(2-oxidanidyl-2-oxidanylidene-ethyl)amino]
pentanedioate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "tetrasodium;2-[bis(carboxylatomethyl)amino]glutarate"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C9H13NO8.4Na/c11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-
8(15)16;;;;/h5H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18);;;;/q;4*+1/p-4"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "UZVUJVFQFNHRSY-UHFFFAOYSA-J"
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 350991893, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C9H9NNa4O8"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 351128737, 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(CC(=O)[O-])C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+]
.[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(CC(=O)[O-])C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+]
.[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 { 164, 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 { 350991893, 10, -6 }
    }
  },
  count {
    heavy-atom 22,
    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 5,
    tautomers 1
  }
}