PC-Compounds ::= {
  {
    id {
      id cid 70469712
    },
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        2,
        3,
        4,
        5,
        6,
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        11,
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        71,
        72,
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        78,
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      },
      element {
        o,
        o,
        o,
        o,
        o,
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        o,
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        c,
        c,
        c,
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        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
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        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        9,
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        9,
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        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
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        15,
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        19,
        21,
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        22,
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        24,
        24,
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        26,
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        30,
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        33,
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        34,
        35,
        36,
        36,
        37,
        37,
        38,
        38,
        38,
        39,
        39,
        39,
        41,
        41
      },
      aid2 {
        17,
        60,
        20,
        64,
        17,
        20,
        25,
        27,
        27,
        40,
        81,
        40,
        10,
        11,
        12,
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        15,
        14,
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        42,
        43,
        19,
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        16,
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        23,
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        24,
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        22,
        25,
        50,
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        26,
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        53,
        54,
        55,
        56,
        57,
        58,
        59,
        61,
        62,
        63,
        28,
        29,
        65,
        66,
        67,
        31,
        32,
        36,
        33,
        68,
        34,
        69,
        35,
        70,
        35,
        71,
        72,
        37,
        73,
        74,
        75,
        39,
        40,
        41,
        76,
        77,
        78,
        79,
        80
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
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        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
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          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
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          36,
          37,
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          39,
          40,
          41,
          42,
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          45,
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          51,
          52,
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          54,
          55,
          56,
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          63,
          64,
          65,
          66,
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          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78,
          79,
          80,
          81
        },
        conformers {
          {
            x {
              { 140031, 10, -4 },
              { 157352, 10, -4 },
              { 122711, 10, -4 },
              { 148691, 10, -4 },
              { 3135, 10, -3 },
              { 2269, 10, -3 },
              { 11405, 10, -3 },
              { 122711, 10, -4 },
              { 122711, 10, -4 },
              { 122711, 10, -4 },
              { 131371, 10, -4 },
              { 11405, 10, -3 },
              { 11405, 10, -3 },
              { 140031, 10, -4 },
              { 131371, 10, -4 },
              { 140031, 10, -4 },
              { 131371, 10, -4 },
              { 10539, 10, -3 },
              { 11405, 10, -3 },
              { 148691, 10, -4 },
              { 48671, 10, -4 },
              { 57331, 10, -4 },
              { 9673, 10, -3 },
              { 10539, 10, -3 },
              { 4001, 10, -3 },
              { 65991, 10, -4 },
              { 2269, 10, -3 },
              { 1403, 10, -3 },
              { 5369, 10, -4 },
              { 127041, 10, -4 },
              { 11838, 10, -3 },
              { 135701, 10, -4 },
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              { 135701, 10, -4 },
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              { 127041, 10, -4 },
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              { 131371, 10, -4 },
              { 140031, 10, -4 },
              { 122711, 10, -4 },
              { 131371, 10, -4 },
              { 118036, 10, -4 },
              { 110065, 10, -4 },
              { 11193, 10, -3 },
              { 107945, 10, -4 },
              { 131371, 10, -4 },
              { 1454, 10, -2 },
              { 10539, 10, -3 },
              { 11942, 10, -3 },
              { 52656, 10, -4 },
              { 44685, 10, -4 },
              { 53346, 10, -4 },
              { 61316, 10, -4 },
              { 9673, 10, -3 },
              { 9136, 10, -3 },
              { 100021, 10, -4 },
              { 10539, 10, -3 },
              { 36025, 10, -4 },
              { 43996, 10, -4 },
              { 140031, 10, -4 },
              { 69091, 10, -4 },
              { 7136, 10, -3 },
              { 62891, 10, -4 },
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              { 1403, 10, -3 },
              { 0, 10, 0 },
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              { 113011, 10, -4 },
              { 14107, 10, -3 },
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              { 14107, 10, -3 },
              { 127041, 10, -4 },
              { 121671, 10, -4 },
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              { 135701, 10, -4 },
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              { 1454, 10, -2 },
              { 143131, 10, -4 },
              { 13674, 10, -3 },
              { 126002, 10, -4 },
              { 108681, 10, -4 }
            },
            y {
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              { 843, 10, -2 },
              { 1043, 10, -2 },
              { 993, 10, -2 },
              { 9335, 10, -3 },
              { 7835, 10, -3 },
              { 15, 10, -1 },
              { 0, 10, 0 },
              { 843, 10, -2 },
              { 743, 10, -2 },
              { 893, 10, -2 },
              { 893, 10, -2 },
              { 693, 10, -2 },
              { 843, 10, -2 },
              { 693, 10, -2 },
              { 743, 10, -2 },
              { 993, 10, -2 },
              { 843, 10, -2 },
              { 593, 10, -2 },
              { 893, 10, -2 },
              { 9335, 10, -3 },
              { 8835, 10, -3 },
              { 893, 10, -2 },
              { 543, 10, -2 },
              { 8835, 10, -3 },
              { 9335, 10, -3 },
              { 8835, 10, -3 },
              { 9335, 10, -3 },
              { 8835, 10, -3 },
              { 1567, 10, -2 },
              { 1517, 10, -2 },
              { 1517, 10, -2 },
              { 1417, 10, -2 },
              { 1417, 10, -2 },
              { 1367, 10, -2 },
              { 1667, 10, -2 },
              { 1717, 10, -2 },
              { 15, 10, -1 },
              { 1, 10, 0 },
              { 1, 10, 0 },
              { 25, 10, -1 },
              { 9405, 10, -3 },
              { 9405, 10, -3 },
              { 75126, 10, -4 },
              { 68223, 10, -4 },
              { 631, 10, -2 },
              { 712, 10, -2 },
              { 781, 10, -2 },
              { 562, 10, -2 },
              { 981, 10, -2 },
              { 981, 10, -2 },
              { 836, 10, -2 },
              { 836, 10, -2 },
              { 955, 10, -2 },
              { 862, 10, -2 },
              { 574, 10, -2 },
              { 481, 10, -2 },
              { 836, 10, -2 },
              { 836, 10, -2 },
              { 1105, 10, -2 },
              { 87981, 10, -4 },
              { 9645, 10, -3 },
              { 98719, 10, -4 },
              { 874, 10, -2 },
              { 9955, 10, -3 },
              { 9145, 10, -3 },
              { 8215, 10, -3 },
              { 1548, 10, -2 },
              { 1548, 10, -2 },
              { 1386, 10, -2 },
              { 1386, 10, -2 },
              { 1305, 10, -2 },
              { 1698, 10, -2 },
              { 1686, 10, -2 },
              { 1779, 10, -2 },
              { 4631, 10, -4 },
              { 69, 10, -2 },
              { 15369, 10, -4 },
              { 281, 10, -2 },
              { 281, 10, -2 },
              { 119, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                9,
                9,
                10,
                11,
                14,
                15,
                30,
                30,
                31,
                32,
                33,
                34
              },
              aid2 {
                10,
                11,
                15,
                14,
                16,
                16,
                31,
                32,
                33,
                34,
                35,
                35
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        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 { 596, 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 8
      },
      {
        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 3
      },
      {
        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 13
      },
      {
        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 '00000371F07C3C000000000000000000000000000000000000003060
00000000000000014000001A00000800000C00A09802320880000600880220D208000200002400
000888010008C808263280351082710024C00108B987CBC8F08EC0000200001000008000040000
200000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "butyl prop-2-enoate;3,4-diallylphthalic
 acid;2-methylprop-2-enoic acid;styrene"
      },
      {
        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 "3,4-bis(prop-2-enyl)phthalic acid;2-methyl-2-propenoic
 acid;2-propenoic acid butyl ester;styrene"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3,4-bis(prop-2-enyl)phthalic acid;butyl
 prop-2-enoate;2-methylprop-2-enoic acid;styrene"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3,4-bis(prop-2-enyl)phthalic acid;butyl
 prop-2-enoate;2-methylprop-2-enoic acid;styrene"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3,4-bis(prop-2-enyl)phthalic acid;butyl
 prop-2-enoate;ethenylbenzene;2-methylprop-2-enoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "acrylic acid butyl ester;3,4-diallylphthalic
 acid;methacrylic acid;styrene"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C14H14O4.C8H8.C7H12O2.C4H6O2/c1-3-5-9-7-8-11(13(1
5)16)12(14(17)18)10(9)6-4-2;1-2-8-6-4-3-5-7-8;1-3-5-6-9-7(8)4-2;1-3(2)4(5)6/h3
-4,7-8H,1-2,5-6H2,(H,15,16)(H,17,18);2-7H,1H2;4H,2-3,5-6H2,1H3;1H2,2H3,(H,5,6)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "MFESYDLXISRHSN-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "564.27231823"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C33H40O8"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "564.7"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCCOC(=O)C=C.CC(=C)C(=O)O.C=CCC1=C(C(=C(C=C1)C(=O)O)C(=O)
O)CC=C.C=CC1=CC=CC=C1"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCCOC(=O)C=C.CC(=C)C(=O)O.C=CCC1=C(C(=C(C=C1)C(=O)O)C(=O)
O)CC=C.C=CC1=CC=CC=C1"
      },
      {
        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 { 138, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "564.27231823"
      }
    },
    count {
      heavy-atom 41,
      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
    }
  }
}