PC-Compounds ::= {
  {
    id {
      id cid 44254797
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        9,
        9,
        9,
        10,
        10,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14
      },
      aid2 {
        8,
        11,
        15,
        28,
        15,
        8,
        9,
        11,
        7,
        12,
        13,
        16,
        8,
        10,
        14,
        17,
        18,
        11,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        15,
        26,
        27
      },
      order {
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 55202, 10, -4 },
              { 2, 10, 0 },
              { 2028, 10, -3 },
              { 37601, 10, -4 },
              { 37601, 10, -4 },
              { 48479, 10, -4 },
              { 42601, 10, -4 },
              { 45691, 10, -4 },
              { 37601, 10, -4 },
              { 32601, 10, -4 },
              { 29511, 10, -4 },
              { 44411, 10, -4 },
              { 58424, 10, -4 },
              { 2894, 10, -3 },
              { 2894, 10, -3 },
              { 52123, 10, -4 },
              { 39721, 10, -4 },
              { 43707, 10, -4 },
              { 28956, 10, -4 },
              { 50075, 10, -4 },
              { 4189, 10, -3 },
              { 38747, 10, -4 },
              { 57776, 10, -4 },
              { 6459, 10, -3 },
              { 59072, 10, -4 },
              { 2682, 10, -3 },
              { 22835, 10, -4 },
              { 2028, 10, -3 }
            },
            y {
              { 4581, 10, -4 },
              { 4581, 10, -4 },
              { -28207, 10, -4 },
              { -28207, 10, -4 },
              { 1793, 10, -4 },
              { 25272, 10, -4 },
              { 17181, 10, -4 },
              { 7671, 10, -4 },
              { -8207, 10, -4 },
              { 17181, 10, -4 },
              { 7671, 10, -4 },
              { 34407, 10, -4 },
              { 24226, 10, -4 },
              { -13207, 10, -4 },
              { -23207, 10, -4 },
              { 30288, 10, -4 },
              { -14033, 10, -4 },
              { -713, 10, -3 },
              { 22197, 10, -4 },
              { 36929, 10, -4 },
              { 40071, 10, -4 },
              { 31885, 10, -4 },
              { 1806, 10, -3 },
              { 23578, 10, -4 },
              { 30392, 10, -4 },
              { -7381, 10, -4 },
              { -14284, 10, -4 },
              { -34407, 10, -4 }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 343, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 4
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371C07238000000000000000000000000000001000000000000
00000000000000000000001E00000800000D00C18004020803000200880221D218008000002000
000008010800480000180081000440000206208801820000000800000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-(3-isopropyl-2,5-dioxo-pyrrol-1-yl)propanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-(2,5-dioxo-3-propan-2-yl-1-pyrrolyl)propanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-(2,5-dioxo-3-propan-2-ylpyrrol-1-yl)propanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-(2,5-dioxo-3-propan-2-ylpyrrol-1-yl)propanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-[2,5-bis(oxidanylidene)-3-propan-2-yl-pyrrol-1-yl]propan
oic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-(3-isopropyl-2,5-diketo-3-pyrrolin-1-yl)propionic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C10H13NO4/c1-6(2)7-5-8(12)11(10(7)15)4-3-9(13)14/
h5-6H,3-4H2,1-2H3,(H,13,14)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "UWAZSQUZHSRNTR-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 1, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "211.08445790"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C10H13NO4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "211.21"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(C)C1=CC(=O)N(C1=O)CCC(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(C)C1=CC(=O)N(C1=O)CCC(=O)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 747, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "211.08445790"
      }
    },
    count {
      heavy-atom 15,
      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
    }
  }
}