PC-Compounds ::= {
  {
    id {
      id cid 70661514
    },
    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,
        80,
        81
      },
      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,
        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,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        34,
        35,
        35,
        35
      },
      aid2 {
        14,
        71,
        20,
        35,
        28,
        81,
        28,
        7,
        18,
        19,
        21,
        8,
        20,
        22,
        23,
        9,
        36,
        37,
        10,
        38,
        39,
        11,
        40,
        41,
        12,
        42,
        43,
        13,
        44,
        45,
        15,
        46,
        47,
        16,
        48,
        49,
        16,
        17,
        52,
        17,
        50,
        51,
        53,
        54,
        55,
        56,
        28,
        57,
        58,
        24,
        25,
        59,
        60,
        61,
        62,
        63,
        26,
        27,
        64,
        65,
        66,
        29,
        67,
        30,
        68,
        31,
        69,
        32,
        70,
        33,
        72,
        33,
        73,
        34,
        74,
        34,
        75,
        76,
        77,
        78,
        79,
        80
      },
      order {
        single,
        single,
        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,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 7,
        top 18,
        bottom 19,
        below 21,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 8,
        top 20,
        bottom 22,
        below 23,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 1,
        top 16,
        bottom 17,
        below 52,
        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,
          80,
          81
        },
        conformers {
          {
            x {
              { 7732, 10, -3 },
              { 135981, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 127321, 10, -4 },
              { 4732, 10, -3 },
              { 122321, 10, -4 },
              { 5232, 10, -3 },
              { 112321, 10, -4 },
              { 6232, 10, -3 },
              { 107321, 10, -4 },
              { 6732, 10, -3 },
              { 8232, 10, -3 },
              { 9732, 10, -3 },
              { 7732, 10, -3 },
              { 9232, 10, -3 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 135981, 10, -4 },
              { 2732, 10, -3 },
              { 132321, 10, -4 },
              { 11866, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 127321, 10, -4 },
              { 142321, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 132321, 10, -4 },
              { 147321, 10, -4 },
              { 3732, 10, -3 },
              { 142321, 10, -4 },
              { 144641, 10, -4 },
              { 46244, 10, -4 },
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              { 121244, 10, -4 },
              { 128147, 10, -4 },
              { 53397, 10, -4 },
              { 46494, 10, -4 },
              { 113397, 10, -4 },
              { 106494, 10, -4 },
              { 61244, 10, -4 },
              { 68147, 10, -4 },
              { 106244, 10, -4 },
              { 113147, 10, -4 },
              { 68397, 10, -4 },
              { 61494, 10, -4 },
              { 98397, 10, -4 },
              { 91494, 10, -4 },
              { 8542, 10, -3 },
              { 76244, 10, -4 },
              { 83147, 10, -4 },
              { 91244, 10, -4 },
              { 98147, 10, -4 },
              { 43426, 10, -4 },
              { 39441, 10, -4 },
              { 142087, 10, -4 },
              { 138101, 10, -4 },
              { 2732, 10, -3 },
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              { 12176, 10, -3 },
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              { 5135, 10, -3 },
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              { 145421, 10, -4 },
              { 8042, 10, -3 },
              { 5135, 10, -3 },
              { 23291, 10, -4 },
              { 129221, 10, -4 },
              { 153521, 10, -4 },
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              { 145421, 10, -4 },
              { 141541, 10, -4 },
              { 15001, 10, -3 },
              { 147741, 10, -4 },
              { 3403, 10, -3 }
            },
            y {
              { 1067, 10, -3 },
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              { 1029, 10, -4 },
              { -13971, 10, -4 },
              { -23971, 10, -4 },
              { 2799, 10, -3 },
              { -23971, 10, -4 },
              { 1933, 10, -3 },
              { -15311, 10, -4 },
              { 1933, 10, -3 },
              { -15311, 10, -4 },
              { 1067, 10, -3 },
              { -6651, 10, -4 },
              { 201, 10, -3 },
              { 1067, 10, -3 },
              { -6651, 10, -4 },
              { 201, 10, -3 },
              { -13971, 10, -4 },
              { -33971, 10, -4 },
              { 2299, 10, -3 },
              { -23971, 10, -4 },
              { 36651, 10, -4 },
              { 3299, 10, -3 },
              { -38971, 10, -4 },
              { -38971, 10, -4 },
              { 45311, 10, -4 },
              { 36651, 10, -4 },
              { -8971, 10, -4 },
              { -48971, 10, -4 },
              { -48971, 10, -4 },
              { 53971, 10, -4 },
              { 45311, 10, -4 },
              { -53971, 10, -4 },
              { 53971, 10, -4 },
              { 799, 10, -3 },
              { -30077, 10, -4 },
              { -26092, 10, -4 },
              { 13224, 10, -4 },
              { 1721, 10, -3 },
              { -9205, 10, -4 },
              { -1319, 10, -3 },
              { 25436, 10, -4 },
              { 21451, 10, -4 },
              { -21417, 10, -4 },
              { -17431, 10, -4 },
              { 4564, 10, -4 },
              { 8549, 10, -4 },
              { -545, 10, -4 },
              { -453, 10, -3 },
              { 16776, 10, -4 },
              { 1279, 10, -3 },
              { 7379, 10, -4 },
              { -12756, 10, -4 },
              { -8771, 10, -4 },
              { -4096, 10, -4 },
              { -111, 10, -4 },
              { -15048, 10, -4 },
              { -8145, 10, -4 },
              { 21914, 10, -4 },
              { 28816, 10, -4 },
              { -17771, 10, -4 },
              { -23971, 10, -4 },
              { -30171, 10, -4 },
              { 3836, 10, -3 },
              { 3609, 10, -3 },
              { 27621, 10, -4 },
              { -35871, 10, -4 },
              { -35871, 10, -4 },
              { 45311, 10, -4 },
              { 31281, 10, -4 },
              { 16039, 10, -4 },
              { -52071, 10, -4 },
              { -52071, 10, -4 },
              { 5934, 10, -3 },
              { 45311, 10, -4 },
              { -60171, 10, -4 },
              { 5934, 10, -3 },
              { 2621, 10, -4 },
              { 489, 10, -3 },
              { 1336, 10, -3 },
              { 4129, 10, -4 }
            },
            style {
              annotation {
                wavy,
                wavy,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                6,
                14,
                19,
                19,
                22,
                22,
                24,
                25,
                26,
                27,
                29,
                30,
                31,
                32
              },
              aid2 {
                21,
                23,
                1,
                24,
                25,
                26,
                27,
                29,
                30,
                31,
                32,
                33,
                33,
                34,
                34
              }
            }
          }
        }
      }
    },
    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 { 566, 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 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 '00000371F07838000000000000000000000000000000000000003060
00000000000000014000001A00000800000E14A09802320880000600880220D208000200002000
0008880100008808303280111080600024C00108880788C8E08F80000000000000000000000000
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 "9-hydroxy-16-methoxy-3,15-dimethyl-3,15-diphenyl-hexadecan
oic 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 "9-hydroxy-16-methoxy-3,15-dimethyl-3,15-diphenylhexadecano
ic 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 "9-hydroxy-16-methoxy-3,15-dimethyl-3,15-diphenylhexadecano
ic 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 "9-hydroxy-16-methoxy-3,15-dimethyl-3,15-diphenylhexadecano
ic 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 "16-methoxy-3,15-dimethyl-9-oxidanyl-3,15-diphenyl-hexadeca
noic 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 "9-hydroxy-16-methoxy-3,15-dimethyl-3,15-diphenyl-palmitic
 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/C31H46O4/c1-30(24-29(33)34,26-16-8-4-9-17-26)22-1
4-6-12-20-28(32)21-13-7-15-23-31(2,25-35-3)27-18-10-5-11-19-27/h4-5,8-11,16-19
,28,32H,6-7,12-15,20-25H2,1-3H3,(H,33,34)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "XZXIBXZBXMUUME-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 { 8, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "482.33960994"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C31H46O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "482.7"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(CCCCCC(CCCCCC(C)(COC)C1=CC=CC=C1)O)(CC(=O)O)C2=CC=CC=C2"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(CCCCCC(CCCCCC(C)(COC)C1=CC=CC=C1)O)(CC(=O)O)C2=CC=CC=C2"
      },
      {
        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 { 668, 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 "482.33960994"
      }
    },
    count {
      heavy-atom 35,
      atom-chiral 3,
      atom-chiral-def 0,
      atom-chiral-undef 3,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}