PC-Compound ::= {
  id {
    id cid 249314
  },
  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
    },
    element {
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      5,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      13,
      13,
      13,
      14,
      14,
      14
    },
    aid2 {
      12,
      13,
      10,
      24,
      11,
      25,
      10,
      11,
      12,
      8,
      12,
      18,
      9,
      10,
      15,
      11,
      16,
      17,
      14,
      19,
      20,
      21,
      22,
      23
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 8,
      above 7,
      top 9,
      bottom 10,
      below 15,
      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
      },
      conformers {
        {
          x {
            { 68671, 10, -4 },
            { 25369, 10, -4 },
            { 3403, 10, -3 },
            { 3403, 10, -3 },
            { 25369, 10, -4 },
            { 6001, 10, -3 },
            { 5135, 10, -3 },
            { 4269, 10, -3 },
            { 4269, 10, -3 },
            { 3403, 10, -3 },
            { 3403, 10, -3 },
            { 6001, 10, -3 },
            { 77331, 10, -4 },
            { 85991, 10, -4 },
            { 4269, 10, -3 },
            { 4481, 10, -3 },
            { 48796, 10, -4 },
            { 5135, 10, -3 },
            { 73346, 10, -4 },
            { 81316, 10, -4 },
            { 89091, 10, -4 },
            { 9136, 10, -3 },
            { 82891, 10, -4 },
            { 2, 10, 0 },
            { 2866, 10, -3 }
          },
          y {
            { 1155, 10, -3 },
            { 655, 10, -3 },
            { -1845, 10, -3 },
            { 2155, 10, -3 },
            { -345, 10, -3 },
            { -345, 10, -3 },
            { 1155, 10, -3 },
            { 655, 10, -3 },
            { -345, 10, -3 },
            { 1155, 10, -3 },
            { -845, 10, -3 },
            { 655, 10, -3 },
            { 655, 10, -3 },
            { 1155, 10, -3 },
            { 1505, 10, -3 },
            { -9276, 10, -4 },
            { -2373, 10, -4 },
            { 1775, 10, -3 },
            { 1801, 10, -4 },
            { 1801, 10, -4 },
            { 6181, 10, -4 },
            { 1465, 10, -3 },
            { 16919, 10, -4 },
            { 965, 10, -3 },
            { -2155, 10, -3 }
          },
          style {
            annotation {
              wavy
            },
            aid1 {
              8
            },
            aid2 {
              15
            }
          }
        }
      }
    }
  },
  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 "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 238, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 6
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 3
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 6
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value binary '00000371C0623800000000000000000000000000000000000000000000
000000000000000000001E00100800000828E18006020802C00600080000901800000000000000
0000818800010200180000200C4000061600100000430000000000000000000000000000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-(ethoxycarbonylamino)butanedioic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-(ethoxycarbonylamino)butanedioic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-(ethoxycarbonylamino)butanedioic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-(ethoxycarbonylamino)butanedioic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-(carbethoxyamino)succinic acid"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C7H11NO6/c1-2-14-7(13)8-4(6(11)12)3-5(9)10/h4H,2-3H
2,1H3,(H,8,13)(H,9,10)(H,11,12)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "FJENCEURQYNZHL-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { -6, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 205058637, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C7H11NO6"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 20516534, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CCOC(=O)NC(CC(=O)O)C(=O)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CCOC(=O)NC(CC(=O)O)C(=O)O"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 113, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 205058637, 10, -6 }
    }
  },
  count {
    heavy-atom 14,
    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 1,
    tautomers 2
  }
}