PC-Compounds ::= {
  {
    id {
      id cid 70578201
    },
    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
      },
      element {
        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,
        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,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        10,
        11,
        12,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29
      },
      aid2 {
        6,
        14,
        12,
        21,
        8,
        57,
        13,
        8,
        9,
        13,
        10,
        11,
        15,
        16,
        17,
        10,
        11,
        30,
        31,
        32,
        18,
        19,
        20,
        22,
        33,
        34,
        18,
        35,
        19,
        36,
        20,
        37,
        38,
        39,
        40,
        24,
        41,
        42,
        23,
        43,
        26,
        27,
        25,
        44,
        28,
        29,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 17,
        ltop 7,
        lbottom 37,
        right 20,
        rtop 13,
        rbottom 40,
        parity any,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 4269, 10, -3 },
              { 85991, 10, -4 },
              { 25369, 10, -4 },
              { 3403, 10, -3 },
              { 4269, 10, -3 },
              { 4269, 10, -3 },
              { 6001, 10, -3 },
              { 3403, 10, -3 },
              { 5135, 10, -3 },
              { 3403, 10, -3 },
              { 5135, 10, -3 },
              { 77331, 10, -4 },
              { 4269, 10, -3 },
              { 5135, 10, -3 },
              { 6001, 10, -3 },
              { 68671, 10, -4 },
              { 5135, 10, -3 },
              { 68671, 10, -4 },
              { 77331, 10, -4 },
              { 5135, 10, -3 },
              { 85991, 10, -4 },
              { 5135, 10, -3 },
              { 6001, 10, -3 },
              { 94651, 10, -4 },
              { 94651, 10, -4 },
              { 6001, 10, -3 },
              { 68671, 10, -4 },
              { 103312, 10, -4 },
              { 85991, 10, -4 },
              { 5672, 10, -3 },
              { 2866, 10, -3 },
              { 5672, 10, -3 },
              { 57456, 10, -4 },
              { 53471, 10, -4 },
              { 54641, 10, -4 },
              { 68671, 10, -4 },
              { 45981, 10, -4 },
              { 68671, 10, -4 },
              { 827, 10, -2 },
              { 5672, 10, -3 },
              { 83871, 10, -4 },
              { 79885, 10, -4 },
              { 45981, 10, -4 },
              { 100021, 10, -4 },
              { 5381, 10, -3 },
              { 6001, 10, -3 },
              { 6621, 10, -3 },
              { 71771, 10, -4 },
              { 7404, 10, -3 },
              { 65571, 10, -4 },
              { 106412, 10, -4 },
              { 108681, 10, -4 },
              { 100212, 10, -4 },
              { 89091, 10, -4 },
              { 80622, 10, -4 },
              { 82891, 10, -4 },
              { 2, 10, 0 }
            },
            y {
              { -375, 10, -2 },
              { 375, 10, -2 },
              { -75, 10, -2 },
              { 75, 10, -2 },
              { -75, 10, -2 },
              { -275, 10, -2 },
              { 225, 10, -2 },
              { -125, 10, -2 },
              { -125, 10, -2 },
              { -225, 10, -2 },
              { -225, 10, -2 },
              { 325, 10, -2 },
              { 25, 10, -2 },
              { -425, 10, -2 },
              { 325, 10, -2 },
              { 175, 10, -2 },
              { 175, 10, -2 },
              { 375, 10, -2 },
              { 225, 10, -2 },
              { 75, 10, -2 },
              { 475, 10, -2 },
              { -525, 10, -2 },
              { -575, 10, -2 },
              { 525, 10, -2 },
              { 625, 10, -2 },
              { -675, 10, -2 },
              { -525, 10, -2 },
              { 675, 10, -2 },
              { 675, 10, -2 },
              { -94, 10, -2 },
              { -256, 10, -2 },
              { -256, 10, -2 },
              { -43577, 10, -4 },
              { -36674, 10, -4 },
              { 356, 10, -2 },
              { 113, 10, -2 },
              { 206, 10, -2 },
              { 437, 10, -2 },
              { 194, 10, -2 },
              { 44, 10, -2 },
              { 53326, 10, -4 },
              { 46423, 10, -4 },
              { -556, 10, -2 },
              { 494, 10, -2 },
              { -675, 10, -2 },
              { -737, 10, -2 },
              { -675, 10, -2 },
              { -57869, 10, -4 },
              { -494, 10, -2 },
              { -47131, 10, -4 },
              { 62131, 10, -4 },
              { 706, 10, -2 },
              { 72869, 10, -4 },
              { 72869, 10, -4 },
              { 706, 10, -2 },
              { 62131, 10, -4 },
              { -106, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                crossed
              },
              aid1 {
                5,
                5,
                6,
                6,
                7,
                7,
                8,
                9,
                12,
                12,
                15,
                16,
                17
              },
              aid2 {
                8,
                9,
                10,
                11,
                15,
                16,
                10,
                11,
                18,
                19,
                18,
                19,
                20
              }
            }
          }
        }
      }
    },
    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 { 588, 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 4
      },
      {
        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 1
      },
      {
        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 9
      },
      {
        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 '00000371E07838000000000000000000000000000000000000003060
00000000000000014000001A00000800000C04A098023206800006008802A05200000208002420
000888010608C80C273686351A827960A5E01508B98788ECACCE20000008000800004000001000
100000000000000000'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 "1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-[4-(3-methyl
but-2-enoxy)phenyl]prop-2-en-1-one"
      },
      {
        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 "1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-[4-(3-methyl
but-2-enoxy)phenyl]-2-propen-1-one"
      },
      {
        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 "1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-[4-(3-methyl
but-2-enoxy)phenyl]prop-2-en-1-one"
      },
      {
        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 "1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-[4-(3-methyl
but-2-enoxy)phenyl]prop-2-en-1-one"
      },
      {
        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 "1-[4-(3-methylbut-2-enoxy)-2-oxidanyl-phenyl]-3-[4-(3-meth
ylbut-2-enoxy)phenyl]prop-2-en-1-one"
      },
      {
        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 "1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-[4-(3-methyl
but-2-enoxy)phenyl]prop-2-en-1-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C25H28O4/c1-18(2)13-15-28-21-8-5-20(6-9-21)7-12-2
4(26)23-11-10-22(17-25(23)27)29-16-14-19(3)4/h5-14,17,27H,15-16H2,1-4H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "ZMSFZYNATMIVRD-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 { 68, 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 "392.19875937"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C25H28O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "392.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(=CCOC1=CC=C(C=C1)C=CC(=O)C2=C(C=C(C=C2)OCC=C(C)C)O)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(=CCOC1=CC=C(C=C1)C=CC(=O)C2=C(C=C(C=C2)OCC=C(C)C)O)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 { 558, 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 "392.19875937"
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}