PC-Compounds ::= {
  {
    id {
      id cid 123622
    },
    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,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        20,
        20,
        21,
        21,
        21,
        22,
        23
      },
      aid2 {
        13,
        17,
        13,
        18,
        19,
        17,
        18,
        19,
        19,
        20,
        21,
        8,
        9,
        10,
        11,
        9,
        12,
        24,
        13,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        14,
        32,
        15,
        16,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        20,
        41,
        42,
        22,
        43,
        44,
        23,
        45
      },
      order {
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        triple,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 7,
        top 9,
        bottom 12,
        below 24,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 7,
        top 8,
        bottom 13,
        below 25,
        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,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45
        },
        conformers {
          {
            x {
              { 64641, 10, -4 },
              { 73301, 10, -4 },
              { 557, 10, -2 },
              { 90902, 10, -4 },
              { 73301, 10, -4 },
              { 78301, 10, -4 },
              { 50981, 10, -4 },
              { 45981, 10, -4 },
              { 55981, 10, -4 },
              { 4232, 10, -3 },
              { 59641, 10, -4 },
              { 3732, 10, -3 },
              { 64641, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 73301, 10, -4 },
              { 65211, 10, -4 },
              { 81391, 10, -4 },
              { 68301, 10, -4 },
              { 84179, 10, -4 },
              { 80112, 10, -4 },
              { 76044, 10, -4 },
              { 47585, 10, -4 },
              { 54376, 10, -4 },
              { 3922, 10, -3 },
              { 36951, 10, -4 },
              { 4542, 10, -3 },
              { 56541, 10, -4 },
              { 6501, 10, -3 },
              { 62741, 10, -4 },
              { 3732, 10, -3 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 },
              { 2246, 10, -3 },
              { 2866, 10, -3 },
              { 3486, 10, -3 },
              { 75422, 10, -4 },
              { 79407, 10, -4 },
              { 68949, 10, -4 },
              { 62237, 10, -4 },
              { 88486, 10, -4 },
              { 89319, 10, -4 },
              { 73523, 10, -4 }
            },
            y {
              { -16877, 10, -4 },
              { -31877, 10, -4 },
              { 911, 10, -4 },
              { 911, 10, -4 },
              { -1877, 10, -4 },
              { 13512, 10, -4 },
              { -40537, 10, -4 },
              { -31877, 10, -4 },
              { -31877, 10, -4 },
              { -45537, 10, -4 },
              { -45537, 10, -4 },
              { -26877, 10, -4 },
              { -26877, 10, -4 },
              { -31877, 10, -4 },
              { -26877, 10, -4 },
              { -41877, 10, -4 },
              { -11877, 10, -4 },
              { 4001, 10, -4 },
              { 4001, 10, -4 },
              { 13512, 10, -4 },
              { 21602, 10, -4 },
              { 30737, 10, -4 },
              { 39873, 10, -4 },
              { -25888, 10, -4 },
              { -25888, 10, -4 },
              { -40168, 10, -4 },
              { -48637, 10, -4 },
              { -50906, 10, -4 },
              { -50906, 10, -4 },
              { -48637, 10, -4 },
              { -40168, 10, -4 },
              { -20677, 10, -4 },
              { -21507, 10, -4 },
              { -23777, 10, -4 },
              { -32246, 10, -4 },
              { -41877, 10, -4 },
              { -48077, 10, -4 },
              { -41877, 10, -4 },
              { -17703, 10, -4 },
              { -108, 10, -2 },
              { 19678, 10, -4 },
              { 14801, 10, -4 },
              { 17142, 10, -4 },
              { 25069, 10, -4 },
              { 45537, 10, -4 }
            },
            style {
              annotation {
                wavy,
                wavy
              },
              aid1 {
                8,
                9
              },
              aid2 {
                12,
                13
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 622, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 0
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 6
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value binary '00000371E07B38000000000000000000000018000001600000000000
00000000000000000000001E00000000000F00C18006030803000400C81A21D218000000002000
000008018800088040120001201800000C87228800028800000F80000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(2,5-dioxo-3-prop-2-ynyl-imidazolidin-1-yl)methyl
 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2,2-dimethyl-3-(2-methylprop-1-enyl)-1-cyclopropanecarboxy
lic acid (2,5-dioxo-3-prop-2-ynyl-1-imidazolidinyl)methyl ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl
 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl
 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "[2,5-bis(oxidanylidene)-3-prop-2-ynyl-imidazolidin-1-yl]me
thyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic
 acid (2,5-diketo-3-propargyl-imidazolidin-1-yl)methyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15
(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "VPRAQYXPZIFIOH-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 21, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "318.15795719"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C17H22N2O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "318.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)CN(C2=O)CC#C)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)CN(C2=O)CC#C)C"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 669, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "318.15795719"
      }
    },
    count {
      heavy-atom 23,
      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 1,
      tautomers -1
    }
  }
}