PC-Compounds ::= {
  {
    id {
      id cid 70651425
    },
    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
      },
      element {
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24
      },
      aid2 {
        7,
        41,
        11,
        12,
        18,
        5,
        6,
        8,
        9,
        7,
        25,
        26,
        10,
        27,
        28,
        11,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        13,
        14,
        16,
        42,
        17,
        43,
        16,
        17,
        18,
        44,
        45,
        19,
        20,
        21,
        22,
        46,
        23,
        47,
        24,
        48,
        24,
        49,
        50
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 1,
        top 5,
        bottom 11,
        below 29,
        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
        },
        conformers {
          {
            x {
              { 4732, 10, -3 },
              { 4732, 10, -3 },
              { 3866, 10, -3 },
              { 3, 10, 0 },
              { 3, 10, 0 },
              { 3, 10, 0 },
              { 3866, 10, -3 },
              { 2, 10, 0 },
              { 4, 10, 0 },
              { 2134, 10, -3 },
              { 3866, 10, -3 },
              { 4732, 10, -3 },
              { 3866, 10, -3 },
              { 55981, 10, -4 },
              { 4732, 10, -3 },
              { 3866, 10, -3 },
              { 55981, 10, -4 },
              { 4732, 10, -3 },
              { 55981, 10, -4 },
              { 55981, 10, -4 },
              { 64641, 10, -4 },
              { 64641, 10, -4 },
              { 73301, 10, -4 },
              { 73301, 10, -4 },
              { 2788, 10, -3 },
              { 23894, 10, -4 },
              { 3212, 10, -3 },
              { 36106, 10, -4 },
              { 3866, 10, -3 },
              { 2, 10, 0 },
              { 138, 10, -2 },
              { 2, 10, 0 },
              { 4, 10, 0 },
              { 462, 10, -2 },
              { 4, 10, 0 },
              { 1824, 10, -3 },
              { 1597, 10, -3 },
              { 2444, 10, -3 },
              { 3654, 10, -3 },
              { 32554, 10, -4 },
              { 4732, 10, -3 },
              { 33291, 10, -4 },
              { 6135, 10, -3 },
              { 33291, 10, -4 },
              { 6135, 10, -3 },
              { 50611, 10, -4 },
              { 64641, 10, -4 },
              { 64641, 10, -4 },
              { 78671, 10, -4 },
              { 78671, 10, -4 }
            },
            y {
              { -275, 10, -2 },
              { -75, 10, -2 },
              { 375, 10, -2 },
              { -375, 10, -2 },
              { -275, 10, -2 },
              { -475, 10, -2 },
              { -225, 10, -2 },
              { -375, 10, -2 },
              { -375, 10, -2 },
              { -525, 10, -2 },
              { -125, 10, -2 },
              { 25, 10, -2 },
              { 75, 10, -2 },
              { 75, 10, -2 },
              { 225, 10, -2 },
              { 175, 10, -2 },
              { 175, 10, -2 },
              { 325, 10, -2 },
              { 375, 10, -2 },
              { 475, 10, -2 },
              { 325, 10, -2 },
              { 525, 10, -2 },
              { 375, 10, -2 },
              { 475, 10, -2 },
              { -21674, 10, -4 },
              { -28577, 10, -4 },
              { -53326, 10, -4 },
              { -46423, 10, -4 },
              { -287, 10, -2 },
              { -313, 10, -2 },
              { -375, 10, -2 },
              { -437, 10, -2 },
              { -437, 10, -2 },
              { -375, 10, -2 },
              { -313, 10, -2 },
              { -47131, 10, -4 },
              { -556, 10, -2 },
              { -57869, 10, -4 },
              { -6674, 10, -4 },
              { -13577, 10, -4 },
              { -337, 10, -2 },
              { 44, 10, -2 },
              { 44, 10, -2 },
              { 206, 10, -2 },
              { 206, 10, -2 },
              { 506, 10, -2 },
              { 263, 10, -2 },
              { 587, 10, -2 },
              { 344, 10, -2 },
              { 506, 10, -2 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                12,
                12,
                13,
                14,
                15,
                15,
                19,
                19,
                20,
                21,
                22,
                23
              },
              aid2 {
                1,
                13,
                14,
                16,
                17,
                16,
                17,
                20,
                21,
                22,
                23,
                24,
                24
              }
            }
          }
        }
      }
    },
    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 { 377, 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 "2021.05.07"
        },
        value ival 3
      },
      {
        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 1
      },
      {
        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 8
      },
      {
        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 '00000371E07830000000000000000000000000000000000000003060
00000000000000014000001A00000800000E14A098023206800006008802A05200000208002420
000888010608C80D363284351A827920A4C0110BA98788CCE0CF20000000000000004000000000
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 "[4-(2-hydroxy-4,4-dimethyl-hexoxy)phenyl]-phenyl-methanone"
      },
      {
        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 "[4-(2-hydroxy-4,4-dimethylhexoxy)phenyl]-phenylmethanone"
      },
      {
        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 "[4-(2-hydroxy-4,4-dimethylhexoxy)phenyl]-phenylmethanone"
      },
      {
        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 "[4-(2-hydroxy-4,4-dimethylhexoxy)phenyl]-phenylmethanone"
      },
      {
        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 "[4-(4,4-dimethyl-2-oxidanyl-hexoxy)phenyl]-phenyl-methanone"
      },
      {
        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 "[4-(2-hydroxy-4,4-dimethyl-hexoxy)phenyl]-phenyl-methanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C21H26O3/c1-4-21(2,3)14-18(22)15-24-19-12-10-17(1
1-13-19)20(23)16-8-6-5-7-9-16/h5-13,18,22H,4,14-15H2,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "AZBBYBBRZQSFDY-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 52, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "326.18819469"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C21H26O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "326.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC(C)(C)CC(COC1=CC=C(C=C1)C(=O)C2=CC=CC=C2)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC(C)(C)CC(COC1=CC=C(C=C1)C(=O)C2=CC=CC=C2)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 { 465, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "326.18819469"
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}