PC-Compounds ::= {
  {
    id {
      id cid 168246
    },
    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,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        31,
        31
      },
      aid2 {
        12,
        14,
        14,
        16,
        20,
        18,
        53,
        20,
        25,
        29,
        25,
        30,
        67,
        30,
        11,
        12,
        32,
        33,
        13,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        15,
        17,
        41,
        18,
        42,
        43,
        44,
        45,
        46,
        47,
        20,
        21,
        22,
        48,
        49,
        50,
        51,
        52,
        24,
        25,
        26,
        54,
        55,
        56,
        57,
        58,
        28,
        30,
        31,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67
        },
        conformers {
          {
            x {
              { 8807, 10, -3 },
              { 79409, 10, -4 },
              { 924, 10, -2 },
              { 66419, 10, -4 },
              { 10106, 10, -3 },
              { 8374, 10, -3 },
              { 924, 10, -2 },
              { 5369, 10, -4 },
              { 1403, 10, -3 },
              { 10539, 10, -3 },
              { 11405, 10, -3 },
              { 9673, 10, -3 },
              { 122711, 10, -4 },
              { 79409, 10, -4 },
              { 70749, 10, -4 },
              { 8374, 10, -3 },
              { 62089, 10, -4 },
              { 75079, 10, -4 },
              { 10972, 10, -3 },
              { 10106, 10, -3 },
              { 11838, 10, -3 },
              { 10972, 10, -3 },
              { 10106, 10, -3 },
              { 10972, 10, -3 },
              { 924, 10, -2 },
              { 10106, 10, -3 },
              { 2269, 10, -3 },
              { 3135, 10, -3 },
              { 75079, 10, -4 },
              { 1403, 10, -3 },
              { 2269, 10, -3 },
              { 109375, 10, -4 },
              { 101405, 10, -4 },
              { 110065, 10, -4 },
              { 118036, 10, -4 },
              { 92745, 10, -4 },
              { 100715, 10, -4 },
              { 125811, 10, -4 },
              { 12808, 10, -3 },
              { 119611, 10, -4 },
              { 70749, 10, -4 },
              { 79754, 10, -4 },
              { 87725, 10, -4 },
              { 5672, 10, -3 },
              { 62089, 10, -4 },
              { 79064, 10, -4 },
              { 71094, 10, -4 },
              { 11528, 10, -3 },
              { 12375, 10, -3 },
              { 12148, 10, -3 },
              { 11509, 10, -3 },
              { 104351, 10, -4 },
              { 6105, 10, -3 },
              { 10662, 10, -3 },
              { 11509, 10, -3 },
              { 11282, 10, -3 },
              { 106429, 10, -4 },
              { 95691, 10, -4 },
              { 2825, 10, -3 },
              { 3672, 10, -3 },
              { 3445, 10, -3 },
              { 71979, 10, -4 },
              { 6971, 10, -3 },
              { 78179, 10, -4 },
              { 28059, 10, -4 },
              { 1732, 10, -3 },
              { 0, 10, 0 }
            },
            y {
              { 631, 10, -2 },
              { 481, 10, -2 },
              { 15, 10, -1 },
              { 1, 10, 0 },
              { 0, 10, 0 },
              { 1043, 10, -2 },
              { 893, 10, -2 },
              { 5965, 10, -3 },
              { 4465, 10, -3 },
              { 631, 10, -2 },
              { 581, 10, -2 },
              { 581, 10, -2 },
              { 631, 10, -2 },
              { 581, 10, -2 },
              { 631, 10, -2 },
              { 1, 10, 0 },
              { 581, 10, -2 },
              { 15, 10, -1 },
              { 15, 10, -1 },
              { 1, 10, 0 },
              { 1, 10, 0 },
              { 25, 10, -1 },
              { 1043, 10, -2 },
              { 993, 10, -2 },
              { 993, 10, -2 },
              { 1143, 10, -2 },
              { 5965, 10, -3 },
              { 5465, 10, -3 },
              { 993, 10, -2 },
              { 5465, 10, -3 },
              { 6965, 10, -3 },
              { 6785, 10, -3 },
              { 6785, 10, -3 },
              { 5335, 10, -3 },
              { 5335, 10, -3 },
              { 5335, 10, -3 },
              { 5335, 10, -3 },
              { 57731, 10, -4 },
              { 662, 10, -2 },
              { 68469, 10, -4 },
              { 693, 10, -2 },
              { 5251, 10, -4 },
              { 5251, 10, -4 },
              { 612, 10, -2 },
              { 519, 10, -2 },
              { 1975, 10, -3 },
              { 1975, 10, -3 },
              { 4631, 10, -4 },
              { 69, 10, -2 },
              { 15369, 10, -4 },
              { 281, 10, -2 },
              { 281, 10, -2 },
              { 131, 10, -2 },
              { 93931, 10, -4 },
              { 962, 10, -2 },
              { 104669, 10, -4 },
              { 1174, 10, -2 },
              { 1174, 10, -2 },
              { 49281, 10, -4 },
              { 5155, 10, -3 },
              { 60019, 10, -4 },
              { 104669, 10, -4 },
              { 962, 10, -2 },
              { 93931, 10, -4 },
              { 7275, 10, -3 },
              { 7275, 10, -3 },
              { 5655, 10, -3 }
            }
          }
        }
      }
    },
    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 { 392, 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 9
      },
      {
        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 2
      },
      {
        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 12
      },
      {
        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 '00000371F0783C000000000000000000000000000000000000000000
00000000000000000000001A00000800000C00A08002020800000600880220D208000000000000
000800010000400114000021000240000400000330800000000000000000000000000000000000
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 "butyl prop-2-enoate;2-hydroxyethyl
 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid"
      },
      {
        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-methyl-2-propenoic acid
 2-hydroxyethyl ester;2-methyl-2-propenoic acid methyl ester;2-propenoic acid
 butyl 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 "butyl prop-2-enoate;2-hydroxyethyl
 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid"
      },
      {
        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 "butyl prop-2-enoate;2-hydroxyethyl
 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid"
      },
      {
        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 "butyl prop-2-enoate;2-hydroxyethyl
 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid"
      },
      {
        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 "acrylic acid butyl ester;methacrylic acid;2-methylacrylic
 acid 2-hydroxyethyl ester;2-methylacrylic acid 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/C7H12O2.C6H10O3.C5H8O2.C4H6O2/c1-3-5-6-9-7(8)4-2;
1-5(2)6(8)9-4-3-7;1-4(2)5(6)7-3;1-3(2)4(5)6/h4H,2-3,5-6H2,1H3;7H,1,3-4H2,2H3;1
H2,2-3H3;1H2,2H3,(H,5,6)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "PNQFAMLTIFXYGJ-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 "444.23593272"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C22H36O9"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "444.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCCOC(=O)C=C.CC(=C)C(=O)O.CC(=C)C(=O)OC.CC(=C)C(=O)OCCO"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCCOC(=O)C=C.CC(=C)C(=O)O.CC(=C)C(=O)OC.CC(=C)C(=O)OCCO"
      },
      {
        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 { 136, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "444.23593272"
      }
    },
    count {
      heavy-atom 31,
      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 4,
      tautomers -1
    }
  }
}