PC-Compounds ::= {
  {
    id {
      id cid 72519
    },
    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,
        98,
        99,
        100,
        101,
        102,
        103,
        104,
        105,
        106,
        107,
        108,
        109,
        110,
        111,
        112,
        113,
        114,
        115,
        116
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        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,
        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,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        33,
        34,
        34,
        34,
        35,
        35,
        35,
        36,
        36,
        36,
        37,
        37,
        38,
        38,
        39,
        39,
        40,
        40,
        45,
        45,
        45,
        46,
        46,
        46,
        47,
        47,
        47,
        48,
        48,
        48,
        49,
        49,
        49,
        50,
        50,
        50,
        51,
        51,
        51,
        52,
        52,
        52
      },
      aid2 {
        13,
        17,
        14,
        18,
        15,
        19,
        16,
        20,
        37,
        41,
        38,
        43,
        40,
        42,
        39,
        44,
        41,
        42,
        43,
        44,
        21,
        29,
        53,
        22,
        30,
        54,
        23,
        31,
        55,
        24,
        32,
        56,
        25,
        33,
        57,
        26,
        34,
        58,
        27,
        35,
        59,
        28,
        36,
        60,
        25,
        61,
        62,
        26,
        63,
        64,
        27,
        65,
        66,
        28,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        41,
        45,
        77,
        42,
        46,
        78,
        43,
        47,
        79,
        44,
        48,
        80,
        38,
        83,
        84,
        37,
        81,
        82,
        39,
        85,
        86,
        40,
        87,
        88,
        49,
        89,
        50,
        90,
        51,
        91,
        52,
        92,
        93,
        94,
        95,
        96,
        97,
        98,
        99,
        100,
        101,
        102,
        103,
        104,
        105,
        106,
        107,
        108,
        109,
        110,
        111,
        112,
        113,
        114,
        115,
        116
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        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,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 1,
        top 21,
        bottom 29,
        below 53,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 2,
        top 30,
        bottom 22,
        below 54,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 3,
        top 31,
        bottom 23,
        below 55,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 4,
        top 24,
        bottom 32,
        below 56,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 1,
        top 33,
        bottom 25,
        below 57,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 2,
        top 26,
        bottom 34,
        below 58,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 3,
        top 27,
        bottom 35,
        below 59,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 4,
        top 36,
        bottom 28,
        below 60,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 29,
        above 13,
        top 41,
        bottom 45,
        below 77,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 30,
        above 14,
        top 46,
        bottom 42,
        below 78,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 31,
        above 15,
        top 47,
        bottom 43,
        below 79,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 32,
        above 16,
        top 44,
        bottom 48,
        below 80,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 37,
        above 5,
        top 49,
        bottom 34,
        below 89,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 38,
        above 6,
        top 33,
        bottom 50,
        below 90,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 39,
        above 8,
        top 51,
        bottom 35,
        below 91,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 40,
        above 7,
        top 36,
        bottom 52,
        below 92,
        parity clockwise,
        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,
          82,
          83,
          84,
          85,
          86,
          87,
          88,
          89,
          90,
          91,
          92,
          93,
          94,
          95,
          96,
          97,
          98,
          99,
          100,
          101,
          102,
          103,
          104,
          105,
          106,
          107,
          108,
          109,
          110,
          111,
          112,
          113,
          114,
          115,
          116
        },
        conformers {
          {
            x {
              { 34262, 10, -4 },
              { 69031, 10, -4 },
              { 85088, 10, -4 },
              { 119198, 10, -4 },
              { 40499, 10, -4 },
              { 56556, 10, -4 },
              { 102915, 10, -4 },
              { 108267, 10, -4 },
              { 23557, 10, -4 },
              { 83894, 10, -4 },
              { 61909, 10, -4 },
              { 11362, 10, -3 },
              { 36341, 10, -4 },
              { 76462, 10, -4 },
              { 75577, 10, -4 },
              { 127289, 10, -4 },
              { 41693, 10, -4 },
              { 5952, 10, -3 },
              { 87167, 10, -4 },
              { 122289, 10, -4 },
              { 4631, 10, -3 },
              { 70945, 10, -4 },
              { 71127, 10, -4 },
              { 135379, 10, -4 },
              { 49396, 10, -4 },
              { 61175, 10, -4 },
              { 7781, 10, -3 },
              { 132289, 10, -4 },
              { 2891, 10, -3 },
              { 85973, 10, -4 },
              { 73498, 10, -4 },
              { 125209, 10, -4 },
              { 39614, 10, -4 },
              { 52089, 10, -4 },
              { 96678, 10, -4 },
              { 114857, 10, -4 },
              { 42578, 10, -4 },
              { 47046, 10, -4 },
              { 98757, 10, -4 },
              { 104994, 10, -4 },
              { 30989, 10, -4 },
              { 93404, 10, -4 },
              { 63988, 10, -4 },
              { 115699, 10, -4 },
              { 2, 10, 0 },
              { 90513, 10, -4 },
              { 74022, 10, -4 },
              { 125733, 10, -4 },
              { 42055, 10, -4 },
              { 38659, 10, -4 },
              { 89847, 10, -4 },
              { 104989, 10, -4 },
              { 28257, 10, -4 },
              { 7823, 10, -3 },
              { 81894, 10, -4 },
              { 134165, 10, -4 },
              { 33609, 10, -4 },
              { 58112, 10, -4 },
              { 8735, 10, -3 },
              { 124915, 10, -4 },
              { 52399, 10, -4 },
              { 45916, 10, -4 },
              { 68908, 10, -4 },
              { 765, 10, -2 },
              { 67074, 10, -4 },
              { 65965, 10, -4 },
              { 138479, 10, -4 },
              { 141043, 10, -4 },
              { 52714, 10, -4 },
              { 55007, 10, -4 },
              { 5498, 10, -3 },
              { 60654, 10, -4 },
              { 80686, 10, -4 },
              { 7272, 10, -3 },
              { 138353, 10, -4 },
              { 13164, 10, -3 },
              { 2371, 10, -3 },
              { 84578, 10, -4 },
              { 79023, 10, -4 },
              { 130734, 10, -4 },
              { 56975, 10, -4 },
              { 49178, 10, -4 },
              { 33866, 10, -4 },
              { 36329, 10, -4 },
              { 97541, 10, -4 },
              { 102874, 10, -4 },
              { 119884, 10, -4 },
              { 112369, 10, -4 },
              { 37054, 10, -4 },
              { 4737, 10, -3 },
              { 98432, 10, -4 },
              { 99623, 10, -4 },
              { 22815, 10, -4 },
              { 14476, 10, -4 },
              { 17185, 10, -4 },
              { 96037, 10, -4 },
              { 93328, 10, -4 },
              { 84989, 10, -4 },
              { 6783, 10, -3 },
              { 74346, 10, -4 },
              { 80213, 10, -4 },
              { 119541, 10, -4 },
              { 126057, 10, -4 },
              { 131924, 10, -4 },
              { 48247, 10, -4 },
              { 41731, 10, -4 },
              { 35864, 10, -4 },
              { 35282, 10, -4 },
              { 3346, 10, -3 },
              { 42036, 10, -4 },
              { 92662, 10, -4 },
              { 84322, 10, -4 },
              { 87032, 10, -4 },
              { 111189, 10, -4 },
              { 104986, 10, -4 },
              { 98789, 10, -4 }
            },
            y {
              { -7324, 10, -4 },
              { 31291, 10, -4 },
              { -18127, 10, -4 },
              { 19674, 10, -4 },
              { 22021, 10, -4 },
              { -27398, 10, -4 },
              { 24089, 10, -4 },
              { 7616, 10, -4 },
              { 25622, 10, -4 },
              { 17908, 10, -4 },
              { -4387, 10, -3 },
              { -8857, 10, -4 },
              { 2458, 10, -4 },
              { 246, 10, -2 },
              { -21217, 10, -4 },
              { 13796, 10, -4 },
              { -14015, 10, -4 },
              { 28201, 10, -4 },
              { -8346, 10, -4 },
              { 29185, 10, -4 },
              { 1842, 10, -4 },
              { 16275, 10, -4 },
              { -12276, 10, -4 },
              { 19674, 10, -4 },
              { -7657, 10, -4 },
              { 18352, 10, -4 },
              { -4854, 10, -4 },
              { 29185, 10, -4 },
              { 9149, 10, -4 },
              { 2769, 10, -3 },
              { -30999, 10, -4 },
              { 4015, 10, -4 },
              { -23796, 10, -4 },
              { 34892, 10, -4 },
              { -5255, 10, -4 },
              { 35876, 10, -4 },
              { 31802, 10, -4 },
              { -30488, 10, -4 },
              { 4526, 10, -4 },
              { 3387, 10, -3 },
              { 1893, 10, -3 },
              { 20999, 10, -4 },
              { -34089, 10, -4 },
              { 925, 10, -4 },
              { 1369, 10, -3 },
              { 366, 10, -2 },
              { -40985, 10, -4 },
              { -5971, 10, -4 },
              { 41788, 10, -4 },
              { -35935, 10, -4 },
              { 9066, 10, -4 },
              { 4387, 10, -3 },
              { -169, 10, -4 },
              { 32914, 10, -4 },
              { -26905, 10, -4 },
              { 88, 10, -2 },
              { -16642, 10, -4 },
              { 36584, 10, -4 },
              { 152, 10, -4 },
              { 37269, 10, -4 },
              { 3006, 10, -4 },
              { 8029, 10, -4 },
              { 10419, 10, -4 },
              { 13522, 10, -4 },
              { -7584, 10, -4 },
              { -15711, 10, -4 },
              { 14305, 10, -4 },
              { 22196, 10, -4 },
              { -12894, 10, -4 },
              { -5019, 10, -4 },
              { 18096, 10, -4 },
              { 12173, 10, -4 },
              { 638, 10, -4 },
              { -1314, 10, -4 },
              { 30474, 10, -4 },
              { 35351, 10, -4 },
              { 5772, 10, -4 },
              { 33731, 10, -4 },
              { -33814, 10, -4 },
              { 12, 10, -2 },
              { 3871, 10, -3 },
              { 40367, 10, -4 },
              { -21474, 10, -4 },
              { -29054, 10, -4 },
              { -11395, 10, -4 },
              { -5472, 10, -4 },
              { 39506, 10, -4 },
              { 41555, 10, -4 },
              { 34617, 10, -4 },
              { -36679, 10, -4 },
              { 10718, 10, -4 },
              { 36968, 10, -4 },
              { 19214, 10, -4 },
              { 16505, 10, -4 },
              { 8166, 10, -4 },
              { 33785, 10, -4 },
              { 42124, 10, -4 },
              { 39415, 10, -4 },
              { -4131, 10, -3 },
              { -47177, 10, -4 },
              { -40661, 10, -4 },
              { -6296, 10, -4 },
              { -12163, 10, -4 },
              { -5647, 10, -4 },
              { 42113, 10, -4 },
              { 4798, 10, -3 },
              { 41464, 10, -4 },
              { -30735, 10, -4 },
              { -39312, 10, -4 },
              { -41134, 10, -4 },
              { 1459, 10, -3 },
              { 11881, 10, -4 },
              { 3542, 10, -4 },
              { 43874, 10, -4 },
              { 5007, 10, -3 },
              { 43867, 10, -4 }
            },
            style {
              annotation {
                wedge-up,
                wedge-down,
                wedge-down,
                wedge-down,
                wedge-up,
                wedge-down,
                wedge-down,
                wedge-down,
                wedge-down,
                wedge-up,
                wedge-up,
                wedge-down,
                wedge-up,
                wedge-down,
                wedge-down,
                wedge-down
              },
              aid1 {
                13,
                14,
                15,
                16,
                17,
                18,
                19,
                20,
                29,
                30,
                31,
                32,
                37,
                38,
                39,
                40
              },
              aid2 {
                53,
                54,
                55,
                56,
                57,
                58,
                59,
                60,
                45,
                46,
                47,
                48,
                49,
                50,
                51,
                52
              }
            }
          }
        }
      }
    },
    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 { 104, 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 "2021.10.14"
        },
        value ival 12
      },
      {
        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 0
      },
      {
        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 0
      },
      {
        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 '00000371F07C3C000000000000000000000000000001224489000000
00000000000000000000001A00000000000D14A080020208000004000800009008000000000000
0000000100000000001600000002000005200000000188C8F08C00000000000000000000000000
000000000000000000'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 "(1R,2R,5R,7R,10S,11S,14S,16S,19R,20R,23R,25R,28S,29S,32S,3
4S)-2,5,11,14,20,23,29,32-octamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[
32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone"
      },
      {
        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 "(1R,2R,5R,7R,10S,11S,14S,16S,19R,20R,23R,25R,28S,29S,32S,3
4S)-2,5,11,14,20,23,29,32-octamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[
32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone"
      },
      {
        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<I>R</I>,2<I>R</I>,5<I>R</I>,7<I>R</I>,10<I>S</I>,11<I>S
</I>,14<I>S</I>,16<I>S</I>,19<I>R</I>,20<I>R</I>,23<I>R</I>,25<I>R</I>,28<I>S<
/I>,29<I>S</I>,32<I>S</I>,34<I>S</I>)-2,5,11,14,20,23,29,32-octamethyl-4,13,22
,31,37,38,39,40-octaoxapentacyclo[32.2.1.1<SUP>7,10</SUP>.1<SUP>16,19</SUP>.1<
SUP>25,28</SUP>]tetracontane-3,12,21,30-tetrone"
      },
      {
        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 "(1R,2R,5R,7R,10S,11S,14S,16S,19R,20R,23R,25R,28S,29S,32S,3
4S)-2,5,11,14,20,23,29,32-octamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[
32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone"
      },
      {
        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 "(1R,2R,5R,7R,10S,11S,14S,16S,19R,20R,23R,25R,28S,29S,32S,3
4S)-2,5,11,14,20,23,29,32-octamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[
32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone"
      },
      {
        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 "(1R,2R,5R,7R,10S,11S,14S,16S,19R,20R,23R,25R,28S,29S,32S,3
4S)-2,5,11,14,20,23,29,32-octamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[
32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-diquinone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46
-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)
47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23
+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "RMIXHJPMNBXMBU-QIIXEHPYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 66, 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 "736.43977747"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C40H64O12"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "736.9"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1CC2CCC(O2)C(C(=O)OC(CC3CCC(O3)C(C(=O)OC(CC4CCC(O4)C(C(=
O)OC(CC5CCC(O5)C(C(=O)O1)C)C)C)C)C)C)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C[C@@H]1C[C@H]2CC[C@H](O2)[C@@H](C(=O)O[C@H](C[C@@H]3CC[C@
@H](O3)[C@H](C(=O)O[C@@H](C[C@H]4CC[C@H](O4)[C@@H](C(=O)O[C@H](C[C@@H]5CC[C@@H
](O5)[C@H](C(=O)O1)C)C)C)C)C)C)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 { 142, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "736.43977747"
      }
    },
    count {
      heavy-atom 52,
      atom-chiral 16,
      atom-chiral-def 16,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}