PC-Compound ::= {
  id {
    id cid 1021
  },
  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
    },
    element {
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      10,
      10,
      10,
      11,
      12,
      12,
      12,
      13,
      13,
      14,
      14,
      14
    },
    aid2 {
      15,
      29,
      16,
      30,
      15,
      16,
      9,
      11,
      22,
      13,
      27,
      28,
      8,
      9,
      12,
      10,
      11,
      13,
      14,
      17,
      18,
      19,
      15,
      20,
      21,
      23,
      24,
      16,
      25,
      26
    },
    order {
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { 72979, 10, -4 },
            { 23644, 10, -4 },
            { 57156, 10, -4 },
            { 37657, 10, -4 },
            { 6029, 10, -3 },
            { 7997, 10, -3 },
            { 6529, 10, -3 },
            { 5529, 10, -3 },
            { 68381, 10, -4 },
            { 49413, 10, -4 },
            { 522, 10, -2 },
            { 71168, 10, -4 },
            { 77891, 10, -4 },
            { 39467, 10, -4 },
            { 67101, 10, -4 },
            { 3359, 10, -3 },
            { 54985, 10, -4 },
            { 47704, 10, -4 },
            { 46304, 10, -4 },
            { 75475, 10, -4 },
            { 76308, 10, -4 },
            { 6029, 10, -3 },
            { 84087, 10, -4 },
            { 78754, 10, -4 },
            { 33895, 10, -4 },
            { 41176, 10, -4 },
            { 85867, 10, -4 },
            { 75363, 10, -4 },
            { 70457, 10, -4 },
            { 2, 10, 0 }
          },
          y {
            { 23091, 10, -4 },
            { 11865, 10, -4 },
            { 16046, 10, -4 },
            { 22046, 10, -4 },
            { -17613, 10, -4 },
            { -24607, 10, -4 },
            { -2224, 10, -4 },
            { -2224, 10, -4 },
            { -11735, 10, -4 },
            { 5866, 10, -4 },
            { -11735, 10, -4 },
            { 5866, 10, -4 },
            { -14825, 10, -4 },
            { 482, 10, -3 },
            { 15001, 10, -4 },
            { 12911, 10, -4 },
            { 8584, 10, -4 },
            { 11826, 10, -4 },
            { -13651, 10, -4 },
            { 1406, 10, -4 },
            { 9333, 10, -4 },
            { -23813, 10, -4 },
            { -14609, 10, -4 },
            { -8686, 10, -4 },
            { 2103, 10, -4 },
            { -1139, 10, -4 },
            { -26523, 10, -4 },
            { -28755, 10, -4 },
            { 28755, 10, -4 },
            { 16881, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              5,
              5,
              7,
              7,
              8
            },
            aid2 {
              9,
              11,
              8,
              9,
              11
            }
          }
        }
      }
    }
  },
  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 { 27, 10, 1 }
    },
    {
      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 5
    },
    {
      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 4
    },
    {
      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 '00000371C0733800000000000000000000000000000160000000000000
000000000000018000001E00100800000C08C19E042C8892C99200A80314F74C00828020310020
00D9A1384498086072C0959194400864D001C8C807BCD9328E8000000000000000000000000000
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 "3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoi
c 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 "3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoi
c acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoi
c acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "3-[5-(aminomethyl)-4-(2-hydroxy-2-oxoethyl)-1H-pyrrol-3-yl]p
ropanoic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propioni
c 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/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)1
4/h5,12H,1-4,11H2,(H,13,14)(H,15,16)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "QSHWIQZFGQKFMA-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 { -35, 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 { 226095357, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C10H14N2O4"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 22622916, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C1=C(C(=C(N1)CN)CC(=O)O)CCC(=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 { 116, 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 { 226095357, 10, -6 }
    }
  },
  count {
    heavy-atom 16,
    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 1,
    tautomers 1
  }
}