PC-Compounds ::= {
  {
    id {
      id cid 70426252
    },
    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,
        n,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        30,
        31,
        31,
        31
      },
      aid2 {
        17,
        55,
        32,
        73,
        32,
        7,
        12,
        14,
        6,
        7,
        8,
        11,
        9,
        33,
        34,
        35,
        36,
        13,
        37,
        38,
        10,
        39,
        40,
        12,
        41,
        42,
        15,
        16,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        17,
        51,
        18,
        52,
        19,
        19,
        53,
        54,
        21,
        23,
        24,
        56,
        22,
        57,
        58,
        27,
        28,
        59,
        60,
        61,
        62,
        63,
        64,
        26,
        29,
        30,
        31,
        32,
        65,
        29,
        66,
        30,
        67,
        68,
        69,
        70,
        71,
        72
      },
      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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 7,
        bottom 8,
        below 11,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 26,
        above 25,
        top 31,
        bottom 32,
        below 65,
        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 {
              { 47465, 10, -4 },
              { 111916, 10, -4 },
              { 120576, 10, -4 },
              { 13863, 10, -4 },
              { 27951, 10, -4 },
              { 23612, 10, -4 },
              { 23612, 10, -4 },
              { 36961, 10, -4 },
              { 13863, 10, -4 },
              { 6045, 10, -4 },
              { 36961, 10, -4 },
              { 6045, 10, -4 },
              { 37708, 10, -4 },
              { 11638, 10, -4 },
              { 37708, 10, -4 },
              { 45223, 10, -4 },
              { 46718, 10, -4 },
              { 54233, 10, -4 },
              { 5498, 10, -3 },
              { 94596, 10, -4 },
              { 103256, 10, -4 },
              { 103256, 10, -4 },
              { 94596, 10, -4 },
              { 85935, 10, -4 },
              { 103256, 10, -4 },
              { 103256, 10, -4 },
              { 111916, 10, -4 },
              { 94596, 10, -4 },
              { 111916, 10, -4 },
              { 94596, 10, -4 },
              { 94596, 10, -4 },
              { 111916, 10, -4 },
              { 29657, 10, -4 },
              { 23612, 10, -4 },
              { 23612, 10, -4 },
              { 29657, 10, -4 },
              { 3864, 10, -3 },
              { 4313, 10, -3 },
              { 16553, 10, -4 },
              { 9016, 10, -4 },
              { 3354, 10, -4 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 3354, 10, -4 },
              { 43891, 10, -4 },
              { 38171, 10, -4 },
              { 31525, 10, -4 },
              { 5593, 10, -4 },
              { 10258, 10, -4 },
              { 17682, 10, -4 },
              { 32585, 10, -4 },
              { 4476, 10, -3 },
              { 59355, 10, -4 },
              { 60566, 10, -4 },
              { 53051, 10, -4 },
              { 94596, 10, -4 },
              { 105376, 10, -4 },
              { 109362, 10, -4 },
              { 88396, 10, -4 },
              { 94596, 10, -4 },
              { 100796, 10, -4 },
              { 89035, 10, -4 },
              { 80566, 10, -4 },
              { 82835, 10, -4 },
              { 103256, 10, -4 },
              { 117286, 10, -4 },
              { 89226, 10, -4 },
              { 117286, 10, -4 },
              { 89226, 10, -4 },
              { 97696, 10, -4 },
              { 89226, 10, -4 },
              { 91496, 10, -4 },
              { 117286, 10, -4 }
            },
            y {
              { 16437, 10, -4 },
              { 762, 10, -2 },
              { 612, 10, -2 },
              { 33824, 10, -4 },
              { 45059, 10, -4 },
              { 54069, 10, -4 },
              { 3605, 10, -3 },
              { 49398, 10, -4 },
              { 56294, 10, -4 },
              { 50059, 10, -4 },
              { 4072, 10, -3 },
              { 40059, 10, -4 },
              { 5937, 10, -3 },
              { 24075, 10, -4 },
              { 30748, 10, -4 },
              { 46354, 10, -4 },
              { 26409, 10, -4 },
              { 42015, 10, -4 },
              { 32043, 10, -4 },
              { 162, 10, -2 },
              { 212, 10, -2 },
              { 312, 10, -2 },
              { 62, 10, -2 },
              { 212, 10, -2 },
              { 512, 10, -2 },
              { 612, 10, -2 },
              { 362, 10, -2 },
              { 362, 10, -2 },
              { 462, 10, -2 },
              { 462, 10, -2 },
              { 662, 10, -2 },
              { 662, 10, -2 },
              { 55448, 10, -4 },
              { 60269, 10, -4 },
              { 2985, 10, -3 },
              { 3467, 10, -3 },
              { 4343, 10, -3 },
              { 50015, 10, -4 },
              { 6188, 10, -3 },
              { 6016, 10, -3 },
              { 55645, 10, -4 },
              { 4868, 10, -3 },
              { 41439, 10, -4 },
              { 34473, 10, -4 },
              { 58907, 10, -4 },
              { 65553, 10, -4 },
              { 59833, 10, -4 },
              { 25455, 10, -4 },
              { 1803, 10, -3 },
              { 22695, 10, -4 },
              { 27256, 10, -4 },
              { 52536, 10, -4 },
              { 45507, 10, -4 },
              { 29353, 10, -4 },
              { 13747, 10, -4 },
              { 224, 10, -2 },
              { 15374, 10, -4 },
              { 22277, 10, -4 },
              { 62, 10, -2 },
              { 0, 10, 0 },
              { 62, 10, -2 },
              { 26569, 10, -4 },
              { 243, 10, -2 },
              { 15831, 10, -4 },
              { 674, 10, -2 },
              { 331, 10, -2 },
              { 331, 10, -2 },
              { 493, 10, -2 },
              { 493, 10, -2 },
              { 71569, 10, -4 },
              { 693, 10, -2 },
              { 60831, 10, -4 },
              { 793, 10, -2 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                11,
                11,
                15,
                16,
                17,
                18,
                22,
                22,
                25,
                25,
                26,
                27,
                28
              },
              aid2 {
                8,
                15,
                16,
                17,
                18,
                19,
                19,
                27,
                28,
                29,
                30,
                31,
                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 { 446, 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 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 6
      },
      {
        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 '00000371F07A30000000000000000000000000000000000000003060
00000580000000014000001E00000800000F04C19804320E83000200880220D208000200002020
000888010E088808263282951384700024C01188980798D8F28FC0000100000000008000020000
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 "3-(3-ethyl-1-methyl-azepan-3-yl)phenol;2-(4-isobutylphenyl
)propanoic acid"
      },
      {
        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 "3-(3-ethyl-1-methyl-3-azepanyl)phenol;2-[4-(2-methylpropyl
)phenyl]propanoic acid"
      },
      {
        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 "3-(3-ethyl-1-methylazepan-3-yl)phenol;2-[4-(2-methylpropyl
)phenyl]propanoic acid"
      },
      {
        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 "3-(3-ethyl-1-methylazepan-3-yl)phenol;2-[4-(2-methylpropyl
)phenyl]propanoic acid"
      },
      {
        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 "3-(3-ethyl-1-methyl-azepan-3-yl)phenol;2-[4-(2-methylpropy
l)phenyl]propanoic acid"
      },
      {
        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 "3-(3-ethyl-1-methyl-azepan-3-yl)phenol;2-(4-isobutylphenyl
)propionic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C15H23NO.C13H18O2/c1-3-15(9-4-5-10-16(2)12-15)13-
7-6-8-14(17)11-13;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h6-8,11,17H,3-5,9-10,
12H2,1-2H3;4-7,9-10H,8H2,1-3H3,(H,14,15)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "LHUXXZLPHCILNK-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 "439.30864417"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C28H41NO3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "439.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O.CC(C)CC1=CC=C(C=C1)C(C)C(=O
)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O.CC(C)CC1=CC=C(C=C1)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 "2021.05.07"
        },
        value fval { 608, 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 "439.30864417"
      }
    },
    count {
      heavy-atom 32,
      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
    }
  }
}