PC-Compound ::= {
  id {
    id cid 4092622
  },
  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
    },
    element {
      mg,
      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,
      h,
      h
    },
    charge {
      {
        aid 1,
        value 2
      },
      {
        aid 2,
        value -1
      },
      {
        aid 3,
        value -1
      }
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      4,
      4,
      5,
      5,
      6,
      7,
      8,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      12,
      13,
      13,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      16,
      17,
      17,
      17
    },
    aid2 {
      2,
      3,
      20,
      21,
      19,
      37,
      18,
      36,
      19,
      18,
      20,
      21,
      15,
      34,
      35,
      14,
      32,
      33,
      14,
      16,
      24,
      25,
      15,
      17,
      22,
      23,
      19,
      26,
      18,
      27,
      20,
      28,
      29,
      21,
      30,
      31
    },
    order {
      complex,
      complex,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      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,
      single
    }
  },
  stereo {
    tetrahedral {
      center 14,
      above 11,
      top 12,
      bottom 19,
      below 26,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 15,
      above 10,
      top 13,
      bottom 18,
      below 27,
      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
      },
      conformers {
        {
          x {
            { 6001, 10, -3 },
            { 6001, 10, -3 },
            { 5135, 10, -3 },
            { 94651, 10, -4 },
            { 25369, 10, -4 },
            { 85991, 10, -4 },
            { 4269, 10, -3 },
            { 77331, 10, -4 },
            { 6001, 10, -3 },
            { 25369, 10, -4 },
            { 68671, 10, -4 },
            { 77331, 10, -4 },
            { 4269, 10, -3 },
            { 77331, 10, -4 },
            { 3403, 10, -3 },
            { 68671, 10, -4 },
            { 4269, 10, -3 },
            { 3403, 10, -3 },
            { 85991, 10, -4 },
            { 68671, 10, -4 },
            { 5135, 10, -3 },
            { 4481, 10, -3 },
            { 48796, 10, -4 },
            { 79451, 10, -4 },
            { 83437, 10, -4 },
            { 77331, 10, -4 },
            { 3403, 10, -3 },
            { 6655, 10, -3 },
            { 62565, 10, -4 },
            { 40569, 10, -4 },
            { 36584, 10, -4 },
            { 63301, 10, -4 },
            { 68671, 10, -4 },
            { 2, 10, 0 },
            { 25369, 10, -4 },
            { 25369, 10, -4 },
            { 100021, 10, -4 }
          },
          y {
            { 6, 10, -2 },
            { 106, 10, -2 },
            { -44, 10, -2 },
            { 406, 10, -2 },
            { -494, 10, -2 },
            { 556, 10, -2 },
            { -494, 10, -2 },
            { 106, 10, -2 },
            { -194, 10, -2 },
            { -294, 10, -2 },
            { 456, 10, -2 },
            { 306, 10, -2 },
            { -294, 10, -2 },
            { 406, 10, -2 },
            { -344, 10, -2 },
            { 256, 10, -2 },
            { -194, 10, -2 },
            { -444, 10, -2 },
            { 456, 10, -2 },
            { 156, 10, -2 },
            { -144, 10, -2 },
            { -35226, 10, -4 },
            { -28323, 10, -4 },
            { 24774, 10, -4 },
            { 31677, 10, -4 },
            { 491, 10, -2 },
            { -259, 10, -2 },
            { 31426, 10, -4 },
            { 24523, 10, -4 },
            { -13574, 10, -4 },
            { -20477, 10, -4 },
            { 425, 10, -2 },
            { 518, 10, -2 },
            { -325, 10, -2 },
            { -232, 10, -2 },
            { -556, 10, -2 },
            { 437, 10, -2 }
          },
          style {
            annotation {
              wavy,
              wavy
            },
            aid1 {
              14,
              15
            },
            aid2 {
              26,
              27
            }
          }
        }
      }
    }
  },
  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 { 329, 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 10
    },
    {
      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 '00000371E0733C00000020000000000000000000000000000000000000
000000000000000000001E00100800000828C18004000800400200080000900800000000000000
000081800000020012008000004000041000000000AC2600000000000000000000000000000000
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 "magnesium;4-amino-5-hydroxy-5-oxo-pentanoate"
    },
    {
      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 "magnesium;4-amino-5-hydroxy-5-oxopentanoate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "magnesium;4-amino-5-hydroxy-5-oxopentanoate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "magnesium;4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "magnesium;4-amino-5-hydroxy-5-keto-valerate"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/2C5H9NO4.Mg/c2*6-3(5(9)10)1-2-4(7)8;/h2*3H,1-2,6H2,
(H,7,8)(H,9,10);/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 "MYUGVHJLXONYNC-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 { 316075707, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C10H16MgN2O8"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 31654764, 10, -5 }
    },
    {
      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.C(CC(=O)[O-])C(C(=O)O)N.[Mg+2]"
    },
    {
      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.C(CC(=O)[O-])C(C(=O)O)N.[Mg+2]"
    },
    {
      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 { 207, 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 { 316075707, 10, -6 }
    }
  },
  count {
    heavy-atom 21,
    atom-chiral 2,
    atom-chiral-def 0,
    atom-chiral-undef 2,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 3,
    tautomers 1
  }
}