PC-Compounds ::= {
  {
    id {
      id cid 66553431
    },
    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,
        117,
        118,
        119,
        120,
        121,
        122,
        123,
        124,
        125,
        126,
        127,
        128,
        129,
        130,
        131,
        132,
        133,
        134,
        135,
        136,
        137,
        138,
        139,
        140,
        141,
        142,
        143,
        144,
        145,
        146,
        147,
        148,
        149,
        150,
        151,
        152,
        153,
        154,
        155,
        156,
        157,
        158,
        159,
        160,
        161,
        162,
        163
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        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,
        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,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        34,
        35,
        35,
        35,
        36,
        36,
        36,
        37,
        37,
        37,
        38,
        38,
        39,
        39,
        40,
        40,
        40,
        41,
        42,
        42,
        42,
        43,
        43,
        44,
        45,
        45,
        45,
        46,
        46,
        46,
        47,
        47,
        47,
        48,
        48,
        48,
        49,
        49,
        49,
        50,
        50,
        50,
        51,
        51,
        52,
        52,
        52,
        53,
        53,
        53,
        54,
        54,
        55,
        55,
        56,
        56,
        57,
        57,
        57,
        58,
        59,
        59,
        61,
        61,
        62,
        62,
        63,
        63,
        64,
        64,
        65,
        65,
        65,
        66,
        67,
        67,
        68,
        68,
        68,
        69,
        70,
        70,
        71,
        71,
        72,
        72,
        73,
        73,
        74,
        74,
        75,
        75,
        75,
        76,
        77,
        77
      },
      aid2 {
        39,
        54,
        38,
        117,
        41,
        118,
        54,
        57,
        55,
        59,
        56,
        61,
        58,
        131,
        59,
        65,
        60,
        137,
        61,
        68,
        60,
        62,
        142,
        63,
        72,
        64,
        145,
        66,
        148,
        67,
        150,
        69,
        151,
        70,
        153,
        72,
        75,
        71,
        155,
        73,
        158,
        74,
        161,
        76,
        162,
        77,
        163,
        26,
        28,
        30,
        40,
        27,
        35,
        78,
        29,
        34,
        42,
        33,
        37,
        45,
        31,
        32,
        79,
        32,
        80,
        81,
        39,
        49,
        50,
        82,
        83,
        36,
        44,
        43,
        84,
        85,
        44,
        86,
        87,
        38,
        46,
        88,
        41,
        89,
        90,
        41,
        47,
        43,
        91,
        92,
        93,
        94,
        95,
        96,
        97,
        98,
        99,
        100,
        101,
        102,
        103,
        104,
        48,
        105,
        106,
        51,
        107,
        108,
        51,
        52,
        53,
        109,
        110,
        111,
        112,
        113,
        114,
        115,
        116,
        119,
        120,
        121,
        122,
        123,
        124,
        55,
        125,
        56,
        126,
        58,
        127,
        58,
        60,
        128,
        129,
        62,
        130,
        63,
        132,
        64,
        133,
        67,
        134,
        66,
        135,
        66,
        70,
        136,
        138,
        69,
        139,
        69,
        71,
        140,
        141,
        143,
        144,
        146,
        147,
        73,
        149,
        74,
        152,
        76,
        154,
        76,
        77,
        156,
        157,
        159,
        160
      },
      order {
        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,
        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,
        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 25,
        above 26,
        top 30,
        bottom 28,
        below 40,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 26,
        above 25,
        top 27,
        bottom 35,
        below 78,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 27,
        above 26,
        top 34,
        bottom 29,
        below 42,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 28,
        above 25,
        top 33,
        bottom 37,
        below 45,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 29,
        above 27,
        top 32,
        bottom 31,
        below 79,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 36,
        above 33,
        top 38,
        bottom 46,
        below 88,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 38,
        above 2,
        top 41,
        bottom 36,
        below 47,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 39,
        above 1,
        top 43,
        bottom 31,
        below 91,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 41,
        above 3,
        top 38,
        bottom 37,
        below 95,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 54,
        above 1,
        top 55,
        bottom 4,
        below 125,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 55,
        above 5,
        top 54,
        bottom 56,
        below 126,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 56,
        above 6,
        top 58,
        bottom 55,
        below 127,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 57,
        above 4,
        top 58,
        bottom 60,
        below 128,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 58,
        above 7,
        top 56,
        bottom 57,
        below 129,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 59,
        above 5,
        top 62,
        bottom 8,
        below 130,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 61,
        above 6,
        top 63,
        bottom 10,
        below 132,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 62,
        above 12,
        top 59,
        bottom 64,
        below 133,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 63,
        above 13,
        top 61,
        bottom 67,
        below 134,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 64,
        above 14,
        top 66,
        bottom 62,
        below 135,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 65,
        above 8,
        top 66,
        bottom 70,
        below 136,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 66,
        above 15,
        top 65,
        bottom 64,
        below 138,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 67,
        above 16,
        top 69,
        bottom 63,
        below 139,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 68,
        above 10,
        top 69,
        bottom 71,
        below 140,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 69,
        above 17,
        top 68,
        bottom 67,
        below 141,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 72,
        above 13,
        top 73,
        bottom 19,
        below 149,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 73,
        above 21,
        top 72,
        bottom 74,
        below 152,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 74,
        above 22,
        top 76,
        bottom 73,
        below 154,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 75,
        above 19,
        top 76,
        bottom 77,
        below 156,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 76,
        above 23,
        top 74,
        bottom 75,
        below 157,
        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,
          117,
          118,
          119,
          120,
          121,
          122,
          123,
          124,
          125,
          126,
          127,
          128,
          129,
          130,
          131,
          132,
          133,
          134,
          135,
          136,
          137,
          138,
          139,
          140,
          141,
          142,
          143,
          144,
          145,
          146,
          147,
          148,
          149,
          150,
          151,
          152,
          153,
          154,
          155,
          156,
          157,
          158,
          159,
          160,
          161,
          162,
          163
        },
        conformers {
          {
            x {
              { 77331, 10, -4 },
              { 59677, 10, -4 },
              { 50578, 10, -4 },
              { 6001, 10, -3 },
              { 77331, 10, -4 },
              { 6001, 10, -3 },
              { 4269, 10, -3 },
              { 85991, 10, -4 },
              { 4269, 10, -3 },
              { 4269, 10, -3 },
              { 3403, 10, -3 },
              { 94651, 10, -4 },
              { 6001, 10, -3 },
              { 111972, 10, -4 },
              { 111972, 10, -4 },
              { 4269, 10, -3 },
              { 25369, 10, -4 },
              { 103312, 10, -4 },
              { 5135, 10, -3 },
              { 25369, 10, -4 },
              { 77331, 10, -4 },
              { 77331, 10, -4 },
              { 6001, 10, -3 },
              { 3403, 10, -3 },
              { 6832, 10, -3 },
              { 76961, 10, -4 },
              { 77082, 10, -4 },
              { 68359, 10, -4 },
              { 68081, 10, -4 },
              { 59201, 10, -4 },
              { 67956, 10, -4 },
              { 5908, 10, -3 },
              { 77038, 10, -4 },
              { 86581, 10, -4 },
              { 85641, 10, -4 },
              { 77239, 10, -4 },
              { 59278, 10, -4 },
              { 68279, 10, -4 },
              { 77331, 10, -4 },
              { 58479, 10, -4 },
              { 59238, 10, -4 },
              { 85723, 10, -4 },
              { 86706, 10, -4 },
              { 85679, 10, -4 },
              { 58504, 10, -4 },
              { 86778, 10, -4 },
              { 68237, 10, -4 },
              { 86987, 10, -4 },
              { 57956, 10, -4 },
              { 62889, 10, -4 },
              { 77654, 10, -4 },
              { 9212, 10, -3 },
              { 96986, 10, -4 },
              { 68671, 10, -4 },
              { 68671, 10, -4 },
              { 6001, 10, -3 },
              { 5135, 10, -3 },
              { 5135, 10, -3 },
              { 85991, 10, -4 },
              { 4269, 10, -3 },
              { 5135, 10, -3 },
              { 94651, 10, -4 },
              { 5135, 10, -3 },
              { 103312, 10, -4 },
              { 94651, 10, -4 },
              { 103312, 10, -4 },
              { 4269, 10, -3 },
              { 3403, 10, -3 },
              { 3403, 10, -3 },
              { 94651, 10, -4 },
              { 25369, 10, -4 },
              { 6001, 10, -3 },
              { 68671, 10, -4 },
              { 68671, 10, -4 },
              { 5135, 10, -3 },
              { 6001, 10, -3 },
              { 4269, 10, -3 },
              { 84339, 10, -4 },
              { 60687, 10, -4 },
              { 57178, 10, -4 },
              { 5308, 10, -3 },
              { 52984, 10, -4 },
              { 56922, 10, -4 },
              { 92701, 10, -4 },
              { 88604, 10, -4 },
              { 87739, 10, -4 },
              { 91751, 10, -4 },
              { 845, 10, -2 },
              { 53166, 10, -4 },
              { 5721, 10, -3 },
              { 82706, 10, -4 },
              { 59579, 10, -4 },
              { 52377, 10, -4 },
              { 57379, 10, -4 },
              { 53875, 10, -4 },
              { 88843, 10, -4 },
              { 9108, 10, -3 },
              { 82602, 10, -4 },
              { 88864, 10, -4 },
              { 92802, 10, -4 },
              { 9106, 10, -3 },
              { 57451, 10, -4 },
              { 52394, 10, -4 },
              { 59557, 10, -4 },
              { 88756, 10, -4 },
              { 92906, 10, -4 },
              { 66124, 10, -4 },
              { 62133, 10, -4 },
              { 58004, 10, -4 },
              { 51756, 10, -4 },
              { 57908, 10, -4 },
              { 57544, 10, -4 },
              { 59748, 10, -4 },
              { 68234, 10, -4 },
              { 81682, 10, -4 },
              { 737, 10, -2 },
              { 59749, 10, -4 },
              { 45209, 10, -4 },
              { 97441, 10, -4 },
              { 95303, 10, -4 },
              { 86799, 10, -4 },
              { 96891, 10, -4 },
              { 103185, 10, -4 },
              { 97082, 10, -4 },
              { 7404, 10, -3 },
              { 68671, 10, -4 },
              { 54641, 10, -4 },
              { 5135, 10, -3 },
              { 45981, 10, -4 },
              { 80622, 10, -4 },
              { 3732, 10, -3 },
              { 5135, 10, -3 },
              { 100021, 10, -4 },
              { 5135, 10, -3 },
              { 108681, 10, -4 },
              { 89282, 10, -4 },
              { 3732, 10, -3 },
              { 103312, 10, -4 },
              { 3732, 10, -3 },
              { 3403, 10, -3 },
              { 3403, 10, -3 },
              { 100021, 10, -4 },
              { 92531, 10, -4 },
              { 88546, 10, -4 },
              { 117341, 10, -4 },
              { 19264, 10, -4 },
              { 23249, 10, -4 },
              { 117341, 10, -4 },
              { 6538, 10, -3 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 7404, 10, -3 },
              { 108681, 10, -4 },
              { 68671, 10, -4 },
              { 2, 10, 0 },
              { 45981, 10, -4 },
              { 6538, 10, -3 },
              { 827, 10, -2 },
              { 38705, 10, -4 },
              { 46675, 10, -4 },
              { 77331, 10, -4 },
              { 54641, 10, -4 },
              { 2866, 10, -3 }
            },
            y {
              { -1941, 10, -4 },
              { 80854, 10, -4 },
              { 7558, 10, -3 },
              { -1941, 10, -4 },
              { -21941, 10, -4 },
              { -31941, 10, -4 },
              { -21941, 10, -4 },
              { -6941, 10, -4 },
              { 8059, 10, -4 },
              { -31941, 10, -4 },
              { -6941, 10, -4 },
              { -31941, 10, -4 },
              { -51941, 10, -4 },
              { -21941, 10, -4 },
              { -1941, 10, -4 },
              { -61941, 10, -4 },
              { -51941, 10, -4 },
              { 13059, 10, -4 },
              { -66941, 10, -4 },
              { -21941, 10, -4 },
              { -61941, 10, -4 },
              { -81941, 10, -4 },
              { -91941, 10, -4 },
              { -76941, 10, -4 },
              { 45061, 10, -4 },
              { 40028, 10, -4 },
              { 29612, 10, -4 },
              { 55061, 10, -4 },
              { 24369, 10, -4 },
              { 40028, 10, -4 },
              { 1352, 10, -3 },
              { 29612, 10, -4 },
              { 60027, 10, -4 },
              { 24369, 10, -4 },
              { 44994, 10, -4 },
              { 70442, 10, -4 },
              { 60164, 10, -4 },
              { 75754, 10, -4 },
              { 8059, 10, -4 },
              { 46835, 10, -4 },
              { 7058, 10, -3 },
              { 34645, 10, -4 },
              { 1352, 10, -3 },
              { 54994, 10, -4 },
              { 53363, 10, -4 },
              { 75611, 10, -4 },
              { 86604, 10, -4 },
              { 86459, 10, -4 },
              { 13597, 10, -4 },
              { 4898, 10, -4 },
              { 91992, 10, -4 },
              { 95041, 10, -4 },
              { 86305, 10, -4 },
              { -6941, 10, -4 },
              { -16941, 10, -4 },
              { -21941, 10, -4 },
              { -6941, 10, -4 },
              { -16941, 10, -4 },
              { -16941, 10, -4 },
              { -1941, 10, -4 },
              { -36941, 10, -4 },
              { -21941, 10, -4 },
              { -46941, 10, -4 },
              { -16941, 10, -4 },
              { -1941, 10, -4 },
              { -6941, 10, -4 },
              { -51941, 10, -4 },
              { -36941, 10, -4 },
              { -46941, 10, -4 },
              { 8059, 10, -4 },
              { -31941, 10, -4 },
              { -61941, 10, -4 },
              { -66941, 10, -4 },
              { -76941, 10, -4 },
              { -76941, 10, -4 },
              { -81941, 10, -4 },
              { -81941, 10, -4 },
              { 35806, 10, -4 },
              { 20176, 10, -4 },
              { 45888, 10, -4 },
              { 39037, 10, -4 },
              { 30743, 10, -4 },
              { 238, 10, -2 },
              { 23379, 10, -4 },
              { 3023, 10, -3 },
              { 3916, 10, -3 },
              { 46047, 10, -4 },
              { 66023, 10, -4 },
              { 61202, 10, -4 },
              { 54319, 10, -4 },
              { 4969, 10, -4 },
              { 52937, 10, -4 },
              { 47936, 10, -4 },
              { 40734, 10, -4 },
              { 6747, 10, -3 },
              { 29288, 10, -4 },
              { 37766, 10, -4 },
              { 40003, 10, -4 },
              { 7707, 10, -4 },
              { 14651, 10, -4 },
              { 58073, 10, -4 },
              { 59473, 10, -4 },
              { 5231, 10, -3 },
              { 47253, 10, -4 },
              { 69735, 10, -4 },
              { 76554, 10, -4 },
              { 92433, 10, -4 },
              { 85519, 10, -4 },
              { 19797, 10, -4 },
              { 13645, 10, -4 },
              { 7397, 10, -4 },
              { 804, 10, -3 },
              { -447, 10, -4 },
              { 1757, 10, -4 },
              { 96706, 10, -4 },
              { 96767, 10, -4 },
              { 87053, 10, -4 },
              { 7248, 10, -3 },
              { 91859, 10, -4 },
              { 100362, 10, -4 },
              { 98224, 10, -4 },
              { 80106, 10, -4 },
              { 86209, 10, -4 },
              { 92504, 10, -4 },
              { -10041, 10, -4 },
              { -23141, 10, -4 },
              { -25041, 10, -4 },
              { -741, 10, -4 },
              { -13841, 10, -4 },
              { -13841, 10, -4 },
              { -18841, 10, -4 },
              { -30741, 10, -4 },
              { -25041, 10, -4 },
              { -53141, 10, -4 },
              { -13841, 10, -4 },
              { 1159, 10, -4 },
              { 11159, 10, -4 },
              { -741, 10, -4 },
              { -55041, 10, -4 },
              { -30741, 10, -4 },
              { -53141, 10, -4 },
              { -35041, 10, -4 },
              { 13885, 10, -4 },
              { 6982, 10, -4 },
              { -18841, 10, -4 },
              { -30865, 10, -4 },
              { -37767, 10, -4 },
              { -5041, 10, -4 },
              { -58841, 10, -4 },
              { -65041, 10, -4 },
              { -48841, 10, -4 },
              { -70041, 10, -4 },
              { 9959, 10, -4 },
              { -83141, 10, -4 },
              { -18841, 10, -4 },
              { -73841, 10, -4 },
              { -85041, 10, -4 },
              { -65041, 10, -4 },
              { -86691, 10, -4 },
              { -86691, 10, -4 },
              { -88141, 10, -4 },
              { -95041, 10, -4 },
              { -80041, 10, -4 }
            },
            style {
              annotation {
                wedge-down,
                wedge-up,
                wedge-down,
                wedge-up,
                wedge-up,
                wedge-down,
                wedge-down,
                wedge-down,
                wedge-up,
                wedge-up,
                wedge-down,
                wedge-up,
                wedge-up,
                wedge-down,
                wedge-down,
                wedge-up,
                wedge-up,
                wedge-down,
                wedge-down,
                wedge-down,
                wedge-down,
                wedge-up,
                wedge-up,
                wedge-up,
                wedge-up,
                wedge-down,
                wedge-up,
                wedge-up,
                wedge-down
              },
              aid1 {
                25,
                26,
                27,
                28,
                29,
                36,
                38,
                39,
                41,
                54,
                55,
                56,
                57,
                58,
                59,
                61,
                62,
                63,
                64,
                65,
                66,
                67,
                68,
                69,
                72,
                73,
                74,
                75,
                76
              },
              aid2 {
                40,
                78,
                42,
                45,
                79,
                88,
                2,
                1,
                3,
                1,
                5,
                6,
                60,
                7,
                5,
                6,
                12,
                13,
                14,
                70,
                15,
                16,
                71,
                17,
                13,
                21,
                22,
                77,
                23
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 213, 10, 1 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 24
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 15
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 12
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371F07C3E000000000000000000000000000000000000003468
D1A20000000000C00000001A00000800000F54B08003020800000600880220D208020000002000
0000080140000811101600010422400005E0000F0003CAECFC4F8000000000000000C000060000
308000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR
)-8,8a-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,
14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydr
oxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyr
an-2-yl]oxy-tetrahydropyran-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihy
droxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic
 acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR
)-8,8a-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,
14,14a-tetradecahydropicen-3-yl]oxy]-4-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hyd
roxymethyl)-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]o
xy]-2-oxanyl]oxy]-3-hydroxy-5-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxyme
thyl)-2-oxanyl]oxy]-2-oxanecarboxylic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-6-[[(3
<I>S</I>,4<I>a</I><I>R</I>,6<I>a</I><I>R</I>,6<I>b</I><I>S</I>,8<I>R</I>,8<I>a
</I><I>R</I>,12<I>a</I><I>S</I>,14<I>a</I><I>R</I>,14<I>b</I><I>R</I>)-8,8<I>a
</I>-dihydroxy-4,4,6<I>a</I>,6<I>b</I>,11,11,14<I>b</I>-heptamethyl-1,2,3,4<I>
a</I>,5,6,7,8,9,10,12,12<I>a</I>,14,14<I>a</I>-tetradecahydropicen-3-yl]oxy]-4
-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-4,5-dihydroxy-6-(hydroxy
methyl)-3-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydrox
y-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2<I>S</I>,3<I>R</I
>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]o
xyoxane-2-carboxylic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR
)-8,8a-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,
14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydr
oxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy
oxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)
oxan-2-yl]oxyoxane-2-carboxylic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR
)-4,4,6a,6b,11,11,14b-heptamethyl-8,8a-bis(oxidanyl)-1,2,3,4a,5,6,7,8,9,10,12,
12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)
-3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-b
is(oxidanyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxi
danyl)oxan-2-yl]oxy-3-oxidanyl-oxane-2-carboxylic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR
)-8,8a-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,
14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methy
lol-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-t
etrahydropyran-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methy
lol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C53H86O24/c1-48(2)14-15-53(69)22(16-48)21-8-9-27-
50(5)12-11-29(49(3,4)26(50)10-13-51(27,6)52(21,7)17-28(53)57)73-47-42(77-45-37
(65)34(62)31(59)24(19-55)71-45)39(38(66)40(75-47)43(67)68)74-46-41(35(63)32(60
)25(20-56)72-46)76-44-36(64)33(61)30(58)23(18-54)70-44/h8,22-42,44-47,54-66,69
H,9-20H2,1-7H3,(H,67,68)/t22-,23+,24+,25+,26-,27+,28+,29-,30+,31-,32-,33-,34-,
35-,36+,37+,38-,39-,40-,41+,42+,44-,45-,46-,47+,50-,51+,52+,53+/m0/s1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "HBDLKPJBPGZZHU-QRQUFXRISA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { -3, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "1106.55090361"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C53H86O24"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "1107.2"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C
(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C
O)O)O)O)C)O)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]
([C@@]5([C@H]4CC(CC5)(C)C)O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=
O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@
H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 394, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "1106.55090361"
      }
    },
    count {
      heavy-atom 77,
      atom-chiral 29,
      atom-chiral-def 29,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}