PC-Compounds ::= {
  {
    id {
      id cid 69824631
    },
    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,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        79
      },
      element {
        o,
        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,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        29,
        30,
        31,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        36,
        36,
        37,
        38,
        38,
        38,
        39,
        39,
        40,
        40,
        41,
        41
      },
      aid2 {
        13,
        62,
        14,
        63,
        25,
        31,
        26,
        32,
        15,
        16,
        33,
        35,
        34,
        37,
        35,
        37,
        13,
        15,
        42,
        43,
        14,
        16,
        44,
        45,
        19,
        46,
        20,
        47,
        17,
        18,
        21,
        22,
        23,
        24,
        48,
        49,
        50,
        51,
        52,
        53,
        27,
        54,
        28,
        55,
        29,
        56,
        30,
        57,
        27,
        28,
        29,
        30,
        58,
        59,
        60,
        61,
        33,
        64,
        65,
        34,
        66,
        67,
        68,
        69,
        70,
        71,
        36,
        38,
        40,
        39,
        72,
        73,
        74,
        41,
        75,
        76,
        77,
        78,
        79
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 1,
        top 11,
        bottom 19,
        below 46,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 2,
        top 12,
        bottom 20,
        below 47,
        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,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78,
          79
        },
        conformers {
          {
            x {
              { 126002, 10, -4 },
              { 48671, 10, -4 },
              { 108681, 10, -4 },
              { 3135, 10, -3 },
              { 100021, 10, -4 },
              { 2269, 10, -3 },
              { 9136, 10, -3 },
              { 1403, 10, -3 },
              { 100021, 10, -4 },
              { 2269, 10, -3 },
              { 117341, 10, -4 },
              { 4001, 10, -3 },
              { 117341, 10, -4 },
              { 4001, 10, -3 },
              { 108681, 10, -4 },
              { 3135, 10, -3 },
              { 108681, 10, -4 },
              { 3135, 10, -3 },
              { 108681, 10, -4 },
              { 3135, 10, -3 },
              { 100021, 10, -4 },
              { 117341, 10, -4 },
              { 4001, 10, -3 },
              { 2269, 10, -3 },
              { 108681, 10, -4 },
              { 3135, 10, -3 },
              { 100021, 10, -4 },
              { 117341, 10, -4 },
              { 4001, 10, -3 },
              { 2269, 10, -3 },
              { 100021, 10, -4 },
              { 2269, 10, -3 },
              { 100021, 10, -4 },
              { 2269, 10, -3 },
              { 9136, 10, -3 },
              { 827, 10, -2 },
              { 1403, 10, -3 },
              { 827, 10, -2 },
              { 5369, 10, -4 },
              { 7404, 10, -3 },
              { 5369, 10, -4 },
              { 119462, 10, -4 },
              { 123447, 10, -4 },
              { 42131, 10, -4 },
              { 46116, 10, -4 },
              { 122711, 10, -4 },
              { 4538, 10, -3 },
              { 111781, 10, -4 },
              { 103312, 10, -4 },
              { 105581, 10, -4 },
              { 3445, 10, -3 },
              { 25981, 10, -4 },
              { 2825, 10, -3 },
              { 94651, 10, -4 },
              { 122711, 10, -4 },
              { 4538, 10, -3 },
              { 1732, 10, -3 },
              { 94651, 10, -4 },
              { 122711, 10, -4 },
              { 4538, 10, -3 },
              { 1732, 10, -3 },
              { 126002, 10, -4 },
              { 48671, 10, -4 },
              { 979, 10, -2 },
              { 93915, 10, -4 },
              { 20569, 10, -4 },
              { 16584, 10, -4 },
              { 102141, 10, -4 },
              { 106127, 10, -4 },
              { 2481, 10, -3 },
              { 28796, 10, -4 },
              { 765, 10, -2 },
              { 827, 10, -2 },
              { 889, 10, -2 },
              { 0, 10, 0 },
              { 7404, 10, -3 },
              { 68671, 10, -4 },
              { 0, 10, 0 },
              { 10739, 10, -4 }
            },
            y {
              { 1112, 10, -2 },
              { 10965, 10, -3 },
              { 512, 10, -2 },
              { 4965, 10, -3 },
              { 962, 10, -2 },
              { 9465, 10, -3 },
              { 312, 10, -2 },
              { 2965, 10, -3 },
              { 162, 10, -2 },
              { 1465, 10, -3 },
              { 962, 10, -2 },
              { 9465, 10, -3 },
              { 1062, 10, -2 },
              { 10465, 10, -3 },
              { 912, 10, -2 },
              { 8965, 10, -3 },
              { 812, 10, -2 },
              { 7965, 10, -3 },
              { 1112, 10, -2 },
              { 10965, 10, -3 },
              { 762, 10, -2 },
              { 762, 10, -2 },
              { 7465, 10, -3 },
              { 7465, 10, -3 },
              { 612, 10, -2 },
              { 5965, 10, -3 },
              { 662, 10, -2 },
              { 662, 10, -2 },
              { 6465, 10, -3 },
              { 6465, 10, -3 },
              { 462, 10, -2 },
              { 4465, 10, -3 },
              { 362, 10, -2 },
              { 3465, 10, -3 },
              { 212, 10, -2 },
              { 162, 10, -2 },
              { 1965, 10, -3 },
              { 62, 10, -2 },
              { 1465, 10, -3 },
              { 212, 10, -2 },
              { 465, 10, -3 },
              { 90374, 10, -4 },
              { 97277, 10, -4 },
              { 88824, 10, -4 },
              { 95727, 10, -4 },
              { 1031, 10, -2 },
              { 10155, 10, -3 },
              { 116569, 10, -4 },
              { 1143, 10, -2 },
              { 105831, 10, -4 },
              { 115019, 10, -4 },
              { 11275, 10, -3 },
              { 104281, 10, -4 },
              { 793, 10, -2 },
              { 793, 10, -2 },
              { 7775, 10, -3 },
              { 7775, 10, -3 },
              { 631, 10, -2 },
              { 631, 10, -2 },
              { 6155, 10, -3 },
              { 6155, 10, -3 },
              { 1174, 10, -2 },
              { 11585, 10, -3 },
              { 52026, 10, -4 },
              { 45123, 10, -4 },
              { 50476, 10, -4 },
              { 43573, 10, -4 },
              { 30374, 10, -4 },
              { 37277, 10, -4 },
              { 28824, 10, -4 },
              { 35727, 10, -4 },
              { 62, 10, -2 },
              { 0, 10, 0 },
              { 62, 10, -2 },
              { 1775, 10, -3 },
              { 274, 10, -2 },
              { 181, 10, -2 },
              { 155, 10, -3 },
              { 155, 10, -3 }
            },
            style {
              annotation {
                wavy,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                13,
                14,
                17,
                17,
                18,
                18,
                21,
                22,
                23,
                24,
                25,
                25,
                26,
                26
              },
              aid2 {
                1,
                2,
                21,
                22,
                23,
                24,
                27,
                28,
                29,
                30,
                27,
                28,
                29,
                30
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 7, 10, 2 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 10
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 "2021.05.07"
        },
        value ival 18
      },
      {
        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 "2021.05.07"
        },
        value binary '00000371F0783C000000000000000000000000000000000000003060
00000000000000014000001A00000800000C14A09802320E800006008802A0D208000208002420
000888010608C80D363684351A827920A4E0110AA98788CCA0CE20000000000000004000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[4-(3-hydroxybutanoyl)phenoxy]ethyl
 2-methylprop-2-enoate;2-[4-(3-hydroxybutanoyl)phenoxy]ethyl prop-2-enoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-methyl-2-propenoic acid
 2-[4-(3-hydroxy-1-oxobutyl)phenoxy]ethyl ester;2-propenoic acid
 2-[4-(3-hydroxy-1-oxobutyl)phenoxy]ethyl ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[4-(3-hydroxybutanoyl)phenoxy]ethyl
 2-methylprop-2-enoate;2-[4-(3-hydroxybutanoyl)phenoxy]ethyl prop-2-enoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[4-(3-hydroxybutanoyl)phenoxy]ethyl
 2-methylprop-2-enoate;2-[4-(3-hydroxybutanoyl)phenoxy]ethyl prop-2-enoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-[4-(3-oxidanylbutanoyl)phenoxy]ethyl
 2-methylprop-2-enoate;2-[4-(3-oxidanylbutanoyl)phenoxy]ethyl prop-2-enoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "acrylic acid 2-[4-(3-hydroxybutanoyl)phenoxy]ethyl
 ester;2-methylacrylic acid 2-[4-(3-hydroxybutanoyl)phenoxy]ethyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C16H20O5.C15H18O5/c1-11(2)16(19)21-9-8-20-14-6-4-
13(5-7-14)15(18)10-12(3)17;1-3-15(18)20-9-8-19-13-6-4-12(5-7-13)14(17)10-11(2)
16/h4-7,12,17H,1,8-10H2,2-3H3;3-7,11,16H,1,8-10H2,2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "PLKQKBOWHCYOIO-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 "570.24649740"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C31H38O10"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "570.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(CC(=O)C1=CC=C(C=C1)OCCOC(=O)C=C)O.CC(CC(=O)C1=CC=C(C=C1
)OCCOC(=O)C(=C)C)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(CC(=O)C1=CC=C(C=C1)OCCOC(=O)C=C)O.CC(CC(=O)C1=CC=C(C=C1
)OCCOC(=O)C(=C)C)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 146, 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 "570.24649740"
      }
    },
    count {
      heavy-atom 41,
      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 2,
      tautomers -1
    }
  }
}