PC-Compounds ::= {
  {
    id {
      id cid 16155972
    },
    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,
        82,
        83,
        84,
        85,
        86,
        87,
        88,
        89,
        90,
        91,
        92,
        93,
        94,
        95,
        96,
        97,
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        99,
        100,
        101,
        102,
        103,
        104,
        105,
        106,
        107,
        108,
        109,
        110,
        111,
        112,
        113,
        114,
        115,
        116,
        117,
        118,
        119
      },
      element {
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        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,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
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        c,
        c,
        c,
        c,
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        c,
        c,
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        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
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        c,
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        c,
        c,
        c,
        c,
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        c,
        c,
        c,
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        c,
        c,
        h,
        h,
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        h,
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        h,
        h,
        h,
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        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
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        2,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
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        10,
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        11,
        11,
        12,
        12,
        13,
        15,
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        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        25,
        26,
        26,
        26,
        27,
        28,
        29,
        30,
        31,
        31,
        32,
        33,
        33,
        34,
        35,
        36,
        37,
        37,
        38,
        38,
        39,
        40,
        41,
        41,
        42,
        42,
        43,
        43,
        44,
        44,
        45,
        45,
        46,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        54,
        55,
        56,
        56,
        56,
        57,
        57,
        58,
        58,
        59,
        59,
        59,
        60,
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        63,
        64,
        64,
        65,
        66,
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        71,
        71,
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        72,
        72,
        73,
        73,
        74,
        74,
        74,
        75,
        75,
        75,
        76,
        76,
        76,
        77,
        77,
        77,
        78,
        78,
        79,
        79,
        80,
        80,
        81,
        81,
        82,
        82,
        83,
        83,
        84,
        85,
        85,
        86,
        86,
        87,
        88
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      aid2 {
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        35,
        73,
        6,
        7,
        9,
        10,
        5,
        8,
        11,
        15,
        8,
        12,
        16,
        7,
        17,
        18,
        23,
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        26,
        36,
        13,
        19,
        14,
        20,
        13,
        21,
        14,
        22,
        14,
        27,
        31,
        28,
        32,
        24,
        33,
        25,
        34,
        24,
        29,
        25,
        30,
        27,
        29,
        28,
        30,
        56,
        89,
        90,
        37,
        38,
        59,
        91,
        92,
        41,
        42,
        39,
        40,
        32,
        43,
        44,
        34,
        45,
        46,
        93,
        94,
        39,
        49,
        40,
        50,
        47,
        48,
        47,
        51,
        48,
        52,
        51,
        53,
        52,
        53,
        49,
        54,
        50,
        55,
        57,
        58,
        60,
        61,
        62,
        63,
        64,
        55,
        65,
        66,
        71,
        95,
        96,
        60,
        62,
        61,
        63,
        72,
        97,
        98,
        65,
        66,
        67,
        68,
        67,
        68,
        69,
        70,
        69,
        70,
        70,
        74,
        99,
        100,
        75,
        101,
        102,
        78,
        79,
        76,
        103,
        104,
        77,
        105,
        106,
        80,
        107,
        108,
        81,
        109,
        110,
        82,
        111,
        83,
        112,
        85,
        86,
        87,
        88,
        84,
        113,
        84,
        114,
        115,
        87,
        116,
        88,
        117,
        118,
        119
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
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        double,
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        single,
        single,
        single,
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        double,
        single,
        single,
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        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
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        single,
        double,
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        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 5,
        top 8,
        bottom 11,
        below 15,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 4,
        top 8,
        bottom 12,
        below 16,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 3,
        top 6,
        bottom 23,
        below 35,
        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,
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          83,
          84,
          85,
          86,
          87,
          88,
          89,
          90,
          91,
          92,
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          100,
          101,
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          103,
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          105,
          106,
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          108,
          109,
          110,
          111,
          112,
          113,
          114,
          115,
          116,
          117,
          118,
          119
        },
        conformers {
          {
            x {
              { 48524, 10, -4 },
              { 100967, 10, -4 },
              { 85774, 10, -4 },
              { 63526, 10, -4 },
              { 72187, 10, -4 },
              { 86215, 10, -4 },
              { 94647, 10, -4 },
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              { 102377, 10, -4 }
            },
            y {
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              { 25, 10, -4 },
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              { -20668, 10, -4 },
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              { 24417, 10, -4 },
              { 2338, 10, -4 },
              { -33742, 10, -4 },
              { -8274, 10, -4 },
              { -31808, 10, -4 },
              { 10163, 10, -4 },
              { -1553, 10, -3 },
              { -30806, 10, -4 },
              { -36014, 10, -4 },
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              { 21417, 10, -4 },
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              { 5603, 10, -4 },
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              { 37497, 10, -4 },
              { -9577, 10, -4 },
              { -23149, 10, -4 },
              { -49091, 10, -4 },
              { -41198, 10, -4 },
              { 42694, 10, -4 },
              { 3896, 10, -3 },
              { 7918, 10, -4 },
              { -3757, 10, -4 },
              { -59519, 10, -4 },
              { -40748, 10, -4 },
              { 25249, 10, -4 },
              { -51065, 10, -4 },
              { -28619, 10, -4 },
              { -56257, 10, -4 },
              { -44699, 10, -4 },
              { -20293, 10, -4 },
              { -501, 10, -2 },
              { -38772, 10, -4 },
              { -57081, 10, -4 },
              { -30393, 10, -4 },
              { -40093, 10, -4 },
              { 1551, 10, -4 },
              { -45738, 10, -4 },
              { 39744, 10, -4 },
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              { -33034, 10, -4 },
              { -27522, 10, -4 },
              { -40193, 10, -4 },
              { -35374, 10, -4 },
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              { 2588, 10, -3 },
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              { 2056, 10, -4 },
              { -2222, 10, -4 },
              { -49078, 10, -4 },
              { -401, 10, -2 },
              { -7766, 10, -4 },
              { -8633, 10, -4 },
              { -52997, 10, -4 },
              { -42138, 10, -4 },
              { -1842, 10, -3 },
              { -15802, 10, -4 },
              { -53842, 10, -4 },
              { -42041, 10, -4 },
              { 39525, 10, -4 },
              { 4372, 10, -3 },
              { 55543, 10, -4 },
              { 59738, 10, -4 },
              { 65649, 10, -4 },
              { -36143, 10, -4 },
              { -22406, 10, -4 },
              { -44727, 10, -4 },
              { -33101, 10, -4 }
            },
            style {
              annotation {
                wavy,
                wavy,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                5,
                7,
                9,
                9,
                10,
                10,
                11,
                11,
                12,
                12,
                13,
                15,
                15,
                16,
                16,
                17,
                17,
                18,
                18,
                19,
                19,
                20,
                20,
                21,
                21,
                22,
                22,
                24,
                25,
                27,
                28,
                29,
                30,
                31,
                31,
                32,
                33,
                33,
                34,
                37,
                37,
                38,
                38,
                39,
                40,
                41,
                41,
                42,
                42,
                43,
                43,
                44,
                44,
                45,
                45,
                46,
                46,
                47,
                48,
                49,
                50,
                51,
                52,
                53,
                54,
                54,
                55,
                57,
                57,
                58,
                58,
                60,
                61,
                62,
                63,
                64,
                64,
                65,
                66,
                67,
                68,
                69,
                73,
                73,
                78,
                79,
                80,
                80,
                81,
                81,
                82,
                83,
                85,
                86
              },
              aid2 {
                15,
                16,
                35,
                13,
                19,
                14,
                20,
                13,
                21,
                14,
                22,
                14,
                27,
                31,
                28,
                32,
                24,
                33,
                25,
                34,
                24,
                29,
                25,
                30,
                27,
                29,
                28,
                30,
                37,
                38,
                41,
                42,
                39,
                40,
                32,
                43,
                44,
                34,
                45,
                46,
                39,
                49,
                40,
                50,
                47,
                48,
                47,
                51,
                48,
                52,
                51,
                53,
                52,
                53,
                49,
                54,
                50,
                55,
                57,
                58,
                60,
                61,
                62,
                63,
                64,
                55,
                65,
                66,
                60,
                62,
                61,
                63,
                65,
                66,
                67,
                68,
                67,
                68,
                69,
                70,
                69,
                70,
                70,
                78,
                79,
                82,
                83,
                85,
                86,
                87,
                88,
                84,
                84,
                87,
                88
              }
            }
          }
        }
      }
    },
    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 { 477, 10, 1 }
      },
      {
        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 2
      },
      {
        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 0
      },
      {
        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 3
      },
      {
        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 '00000371E07E2000000000000000000000001830000183060C103060
C1830608000000015400001E00000000000E08E1980630C0C2000000A8023C73C4008200002002
0008880120648808203280919180200060800008C8071888C08FC0000200001000008000040000
200001000008000000'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 "7-(phenyliminomethyl)pentatriacontacyclo[71.2.2.18,35.07,4
2.08,42.09,34.010,44.011,32.012,45.013,62.014,31.015,61.016,20.017,30.018,27.0
19,24.021,60.022,58.023,55.025,54.026,37.028,36.029,33.038,53.040,52.041,49.04
3,48.046,63.047,65.050,66.051,56.057,66.059,64.065,67.039,78]octaheptaconta-1(
76),9(34),10,12(45),13,15,17,19,21(60),22(58),23(55),24,26,28,30,32,35(78),36,
38,40,43,46(63),47,49,51,53,56,59(64),61,73(77),74-hentriacontaene-67-carbalde
hyde"
      },
      {
        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 "7-(phenyliminomethyl)-67-pentatriacontacyclo[71.2.2.18,35.
07,42.08,42.09,34.010,44.011,32.012,45.013,62.014,31.015,61.016,20.017,30.018,
27.019,24.021,60.022,58.023,55.025,54.026,37.028,36.029,33.038,53.040,52.041,4
9.043,48.046,63.047,65.050,66.051,56.057,66.059,64.065,67.039,78]octaheptacont
a-1(76),9(34),10,12(45),13,15,17,19,21(60),22(58),23(55),24,26,28,30,32,35(78)
,36,38,40,43,46(63),47,49,51,53,56,59(64),61,73(77),74-hentriacontaenecarboxal
dehyde"
      },
      {
        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 "7-(phenyliminomethyl)pentatriacontacyclo[71.2.2.1<SUP>8,35
</SUP>.0<SUP>7,42</SUP>.0<SUP>8,42</SUP>.0<SUP>9,34</SUP>.0<SUP>10,44</SUP>.0<
SUP>11,32</SUP>.0<SUP>12,45</SUP>.0<SUP>13,62</SUP>.0<SUP>14,31</SUP>.0<SUP>15
,61</SUP>.0<SUP>16,20</SUP>.0<SUP>17,30</SUP>.0<SUP>18,27</SUP>.0<SUP>19,24</S
UP>.0<SUP>21,60</SUP>.0<SUP>22,58</SUP>.0<SUP>23,55</SUP>.0<SUP>25,54</SUP>.0<
SUP>26,37</SUP>.0<SUP>28,36</SUP>.0<SUP>29,33</SUP>.0<SUP>38,53</SUP>.0<SUP>40
,52</SUP>.0<SUP>41,49</SUP>.0<SUP>43,48</SUP>.0<SUP>46,63</SUP>.0<SUP>47,65</S
UP>.0<SUP>50,66</SUP>.0<SUP>51,56</SUP>.0<SUP>57,66</SUP>.0<SUP>59,64</SUP>.0<
SUP>65,67</SUP>.0<SUP>39,78</SUP>]octaheptaconta-1(76),9(34),10,12(45),13,15,1
7,19,21(60),22(58),23(55),24,26,28,30,32,35(78),36,38,40,43,46(63),47,49,51,53
,56,59(64),61,73(77),74-hentriacontaene-67-carbaldehyde"
      },
      {
        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 "7-(phenyliminomethyl)pentatriacontacyclo[71.2.2.18,35.07,4
2.08,42.09,34.010,44.011,32.012,45.013,62.014,31.015,61.016,20.017,30.018,27.0
19,24.021,60.022,58.023,55.025,54.026,37.028,36.029,33.038,53.040,52.041,49.04
3,48.046,63.047,65.050,66.051,56.057,66.059,64.065,67.039,78]octaheptaconta-1(
76),9(34),10,12(45),13,15,17,19,21(60),22(58),23(55),24,26,28,30,32,35(78),36,
38,40,43,46(63),47,49,51,53,56,59(64),61,73(77),74-hentriacontaene-67-carbalde
hyde"
      },
      {
        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 "7-(phenyliminomethyl)pentatriacontacyclo[71.2.2.18,35.07,4
2.08,42.09,34.010,44.011,32.012,45.013,62.014,31.015,61.016,20.017,30.018,27.0
19,24.021,60.022,58.023,55.025,54.026,37.028,36.029,33.038,53.040,52.041,49.04
3,48.046,63.047,65.050,66.051,56.057,66.059,64.065,67.039,78]octaheptaconta-1(
76),9(34),10,12(45),13,15,17,19,21(60),22(58),23(55),24,26,28,30,32,35(78),36,
38,40,43,46(63),47,49,51,53,56,59(64),61,73(77),74-hentriacontaene-67-carbalde
hyde"
      },
      {
        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 "7-(phenyliminomethyl)pentatriacontacyclo[71.2.2.18,35.07,4
2.08,42.09,34.010,44.011,32.012,45.013,62.014,31.015,61.016,20.017,30.018,27.0
19,24.021,60.022,58.023,55.025,54.026,37.028,36.029,33.038,53.040,52.041,49.04
3,48.046,63.047,65.050,66.051,56.057,66.059,64.065,67.039,78]octaheptaconta-1(
76),9(34),10,12(45),13,15,17,19,21(60),22(58),23(55),24,26,28,30,32,35(78),36,
38,40,43,46(63),47,49,51,53,56,59(64),61,73(77),74-hentriacontaene-67-carbalde
hyde"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C86H31NO/c88-21-82-19-9-3-5-11-23-16-14-22(15-17-
23)10-4-2-8-18-81(20-87-24-12-6-1-7-13-24)83-73-59-49-38-29-25-26-28-33-27(25)
34-31-36(29)44(49)55-47-40(31)51-42(34)53-46(33)54-43-35(28)32-37-30(26)39(38)
50-45(37)56-48-41(32)52(43)66-70-58(48)68(64(56)74(83)60(50)59)78-72-71-77(84(
78,81)83)67(63(55)73)57(47)69-65(51)75-61(53)62(54)76(66)86(82,80(70)72)85(75,
82)79(69)71/h1,6-7,12-17,20-21H,2-5,8-11,18-19H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "HNIGVGQBGDENBY-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 { 18, 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 "1093.240564612"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C86H31NO"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "1094.2"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CCC2=CC=C(CCCCCC3(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%1
3C%14=C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5
=C8C8=C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(CC1)C=N
C1=CC=CC=C1)C=O)C=C2"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CCC2=CC=C(CCCCCC3(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%1
3C%14=C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5
=C8C8=C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(CC1)C=N
C1=CC=CC=C1)C=O)C=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 { 294, 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 "1093.240564612"
      }
    },
    count {
      heavy-atom 88,
      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
    }
  }
}