PC-Compounds ::= {
  {
    id {
      id cid 44145096
    },
    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,
        46,
        47
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23
      },
      aid2 {
        7,
        9,
        8,
        10,
        18,
        19,
        9,
        10,
        19,
        8,
        24,
        25,
        26,
        27,
        11,
        12,
        13,
        15,
        14,
        16,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        19,
        20,
        22,
        21,
        38,
        39,
        40,
        41,
        42,
        23,
        43,
        44,
        45,
        46,
        47
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47
        },
        conformers {
          {
            x {
              { 3135, 10, -3 },
              { 57331, 10, -4 },
              { 4434, 10, -3 },
              { 2269, 10, -3 },
              { 65991, 10, -4 },
              { 53001, 10, -4 },
              { 4001, 10, -3 },
              { 48671, 10, -4 },
              { 2269, 10, -3 },
              { 65991, 10, -4 },
              { 1403, 10, -3 },
              { 74651, 10, -4 },
              { 5369, 10, -4 },
              { 83312, 10, -4 },
              { 1403, 10, -3 },
              { 74651, 10, -4 },
              { 61661, 10, -4 },
              { 3568, 10, -3 },
              { 53001, 10, -4 },
              { 70321, 10, -4 },
              { 2702, 10, -3 },
              { 61661, 10, -4 },
              { 1836, 10, -3 },
              { 43996, 10, -4 },
              { 36025, 10, -4 },
              { 44685, 10, -4 },
              { 52656, 10, -4 },
              { 8469, 10, -4 },
              { 0, 10, 0 },
              { 2269, 10, -4 },
              { 80212, 10, -4 },
              { 88681, 10, -4 },
              { 86412, 10, -4 },
              { 866, 10, -3 },
              { 19399, 10, -4 },
              { 80021, 10, -4 },
              { 69282, 10, -4 },
              { 31695, 10, -4 },
              { 39666, 10, -4 },
              { 67221, 10, -4 },
              { 75691, 10, -4 },
              { 73421, 10, -4 },
              { 2702, 10, -3 },
              { 6703, 10, -3 },
              { 56292, 10, -4 },
              { 1299, 10, -3 },
              { 1836, 10, -3 }
            },
            y {
              { 131, 10, -2 },
              { 181, 10, -2 },
              { 662, 10, -2 },
              { 281, 10, -2 },
              { 31, 10, -2 },
              { 512, 10, -2 },
              { 181, 10, -2 },
              { 131, 10, -2 },
              { 181, 10, -2 },
              { 131, 10, -2 },
              { 131, 10, -2 },
              { 181, 10, -2 },
              { 181, 10, -2 },
              { 131, 10, -2 },
              { 31, 10, -2 },
              { 281, 10, -2 },
              { 662, 10, -2 },
              { 612, 10, -2 },
              { 612, 10, -2 },
              { 612, 10, -2 },
              { 662, 10, -2 },
              { 762, 10, -2 },
              { 612, 10, -2 },
              { 22849, 10, -4 },
              { 22849, 10, -4 },
              { 8351, 10, -4 },
              { 8351, 10, -4 },
              { 23469, 10, -4 },
              { 212, 10, -2 },
              { 12731, 10, -4 },
              { 7731, 10, -4 },
              { 1, 10, 0 },
              { 18469, 10, -4 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 312, 10, -2 },
              { 312, 10, -2 },
              { 5645, 10, -3 },
              { 5645, 10, -3 },
              { 55831, 10, -4 },
              { 581, 10, -2 },
              { 66569, 10, -4 },
              { 724, 10, -2 },
              { 793, 10, -2 },
              { 793, 10, -2 },
              { 643, 10, -2 },
              { 55, 10, -1 }
            }
          }
        }
      }
    },
    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 { 373, 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 6
      },
      {
        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 11
      },
      {
        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 '00000371E07838000000000000000000000000000000000000000000
00000000000000000000001A00000000000C00A08002020800000400880220D208000000000000
000800010000400104000021000200000000000220800000000000000000000000000000000000
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 "allyl
 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate"
      },
      {
        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-methyl-2-propenoic acid
 2-(2-methyl-1-oxoprop-2-enoxy)ethyl ester;2-methyl-2-propenoic acid
 prop-2-enyl 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-(2-methylprop-2-enoyloxy)ethyl
 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate"
      },
      {
        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-(2-methylprop-2-enoyloxy)ethyl
 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate"
      },
      {
        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-(2-methylprop-2-enoyloxy)ethyl
 2-methylprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate"
      },
      {
        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-methylacrylic acid allyl ester;2-methylacrylic acid
 2-methacryloyloxyethyl 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/C10H14O4.C7H10O2/c1-7(2)9(11)13-5-6-14-10(12)8(3)
4;1-4-5-9-7(8)6(2)3/h1,3,5-6H2,2,4H3;4H,1-2,5H2,3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "MRFOTSXVCULFDT-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "324.15728848"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C17H24O6"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "324.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(=C)C(=O)OCCOC(=O)C(=C)C.CC(=C)C(=O)OCC=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(=C)C(=O)OCCOC(=O)C(=C)C.CC(=C)C(=O)OCC=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 { 789, 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 "324.15728848"
      }
    },
    count {
      heavy-atom 23,
      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 2,
      tautomers 1
    }
  }
}