PC-Compounds ::= {
  {
    id {
      id cid 15284
    },
    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
      },
      element {
        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,
        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,
        5,
        6,
        6,
        7,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        34,
        35,
        35,
        35,
        36,
        36,
        37,
        37
      },
      aid2 {
        22,
        24,
        23,
        25,
        26,
        62,
        27,
        63,
        28,
        30,
        29,
        31,
        30,
        31,
        10,
        11,
        12,
        13,
        14,
        16,
        15,
        17,
        38,
        39,
        40,
        41,
        42,
        43,
        18,
        44,
        19,
        45,
        20,
        46,
        21,
        47,
        22,
        48,
        23,
        49,
        22,
        50,
        23,
        51,
        26,
        52,
        53,
        27,
        54,
        55,
        28,
        56,
        29,
        57,
        58,
        59,
        60,
        61,
        32,
        33,
        34,
        36,
        35,
        37,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        single
      }
    },
    stereo {
      tetrahedral {
        center 26,
        above 3,
        top 24,
        bottom 28,
        below 56,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 27,
        above 4,
        top 25,
        bottom 29,
        below 57,
        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
        },
        conformers {
          {
            x {
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 71962, 10, -4 },
              { 2, 10, 0 },
              { 89282, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 64641, 10, -4 },
              { 44641, 10, -4 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 3732, 10, -3 },
              { 71962, 10, -4 },
              { 2866, 10, -3 },
              { 80622, 10, -4 },
              { 2866, 10, -3 },
              { 80622, 10, -4 },
              { 2, 10, 0 },
              { 89282, 10, -4 },
              { 3732, 10, -3 },
              { 71962, 10, -4 },
              { 64641, 10, -4 },
              { 70841, 10, -4 },
              { 64641, 10, -4 },
              { 44641, 10, -4 },
              { 38441, 10, -4 },
              { 44641, 10, -4 },
              { 68671, 10, -4 },
              { 68671, 10, -4 },
              { 40611, 10, -4 },
              { 40611, 10, -4 },
              { 68671, 10, -4 },
              { 68671, 10, -4 },
              { 40611, 10, -4 },
              { 40611, 10, -4 },
              { 4386, 10, -3 },
              { 39875, 10, -4 },
              { 65422, 10, -4 },
              { 69407, 10, -4 },
              { 45981, 10, -4 },
              { 57932, 10, -4 },
              { 352, 10, -2 },
              { 31215, 10, -4 },
              { 74082, 10, -4 },
              { 78067, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 },
              { 92382, 10, -4 },
              { 94651, 10, -4 },
              { 86182, 10, -4 },
              { 3732, 10, -3 },
              { 4269, 10, -3 },
              { 71962, 10, -4 },
              { 66592, 10, -4 }
            },
            y {
              { -4, 10, 0 },
              { 4, 10, 0 },
              { -6, 10, 0 },
              { 6, 10, 0 },
              { -7, 10, 0 },
              { 7, 10, 0 },
              { -7, 10, 0 },
              { 7, 10, 0 },
              { -0, 10, 0 },
              { -1, 10, 0 },
              { 1, 10, 0 },
              { -0, 10, 0 },
              { -0, 10, 0 },
              { -15, 10, -1 },
              { 15, 10, -1 },
              { -15, 10, -1 },
              { 15, 10, -1 },
              { -25, 10, -1 },
              { 25, 10, -1 },
              { -25, 10, -1 },
              { 25, 10, -1 },
              { -3, 10, 0 },
              { 3, 10, 0 },
              { -45, 10, -1 },
              { 45, 10, -1 },
              { -55, 10, -1 },
              { 55, 10, -1 },
              { -6, 10, 0 },
              { 6, 10, 0 },
              { -75, 10, -1 },
              { 75, 10, -1 },
              { -85, 10, -1 },
              { 85, 10, -1 },
              { -9, 10, 0 },
              { 9, 10, 0 },
              { -9, 10, 0 },
              { 9, 10, 0 },
              { -62, 10, -2 },
              { -0, 10, 0 },
              { 62, 10, -2 },
              { 62, 10, -2 },
              { 0, 10, 0 },
              { -62, 10, -2 },
              { -119, 10, -2 },
              { 119, 10, -2 },
              { -119, 10, -2 },
              { 119, 10, -2 },
              { -281, 10, -2 },
              { 281, 10, -2 },
              { -281, 10, -2 },
              { 281, 10, -2 },
              { -39174, 10, -4 },
              { -46077, 10, -4 },
              { 39174, 10, -4 },
              { 46077, 10, -4 },
              { -612, 10, -2 },
              { 519, 10, -2 },
              { -54174, 10, -4 },
              { -61077, 10, -4 },
              { 54174, 10, -4 },
              { 61077, 10, -4 },
              { -662, 10, -2 },
              { 662, 10, -2 },
              { -84631, 10, -4 },
              { -931, 10, -2 },
              { -95369, 10, -4 },
              { 84631, 10, -4 },
              { 931, 10, -2 },
              { 95369, 10, -4 },
              { -962, 10, -2 },
              { -869, 10, -2 },
              { 962, 10, -2 },
              { 869, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                wavy
              },
              aid1 {
                10,
                10,
                11,
                11,
                14,
                15,
                16,
                17,
                18,
                19,
                20,
                21,
                26,
                27
              },
              aid2 {
                14,
                16,
                15,
                17,
                18,
                19,
                20,
                21,
                22,
                23,
                22,
                23,
                3,
                4
              }
            }
          }
        }
      }
    },
    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 { 698, 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 8
      },
      {
        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 16
      },
      {
        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 '00000371F0783C000000000000000000000000000000000000003060
00000000000000014000001A00000800000E14A09802320E80000600880220D208000208002020
000888010608C80D362284311A823820A5C0110BA88780C0F00FA0000000000000004000000000
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-hydroxy-3-[4-[1-[4-[2-hydroxy-3-(2-methylprop-2-enoylox
y)propoxy]phenyl]-1-methyl-ethyl]phenoxy]propyl] 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-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(2-methyl-1-oxoprop-2-enoxy)propoxy]phenyl
]propan-2-yl]phenoxy]propyl] 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-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(2-methylprop-2-enoylox
y)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 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-hydroxy-3-[4-[2-[4-[2-hydroxy-3-(2-methylprop-2-enoylox
y)propoxy]phenyl]propan-2-yl]phenoxy]propyl] 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 "[3-[4-[2-[4-[3-(2-methylprop-2-enoyloxy)-2-oxidanyl-propox
y]phenyl]propan-2-yl]phenoxy]-2-oxidanyl-propyl] 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
 [2-hydroxy-3-[4-[1-[4-(2-hydroxy-3-methacryloyloxy-propoxy)phenyl]-1-methyl-e
thyl]phenoxy]propyl] 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/C29H36O8/c1-19(2)27(32)36-17-23(30)15-34-25-11-7-
21(8-12-25)29(5,6)22-9-13-26(14-10-22)35-16-24(31)18-37-28(33)20(3)4/h7-14,23-
24,30-31H,1,3,15-18H2,2,4-6H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "AMFGWXWBFGVCKG-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 { 51, 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 "512.24101810"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C29H36O8"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "512.6"
      },
      {
        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)OCC(COC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OCC(COC(
=O)C(=C)C)O)O"
      },
      {
        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)OCC(COC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OCC(COC(
=O)C(=C)C)O)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 112, 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 "512.24101810"
      }
    },
    count {
      heavy-atom 37,
      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
    }
  }
}