ATOM        61
            1   O1a O    39.8140  -22.7958
            2   C1z C    38.3820  -22.7956
            3   C1a C    39.0933  -24.0338
            4   C1y C    18.5185  -13.8666
            5   C1y C    17.3497  -14.5583
            6   C1y C    17.3628  -15.9233
            7   C1x C    18.5482  -16.5841
            8   C1y C    19.7172  -15.8925
            9   O2x O    19.7706  -14.5401
            10  O2a O    20.8996  -16.5480
            11  O1a O    16.1951  -16.6169
            12  O1a O    16.1665  -13.8913
            13  C1a C    18.5074  -12.5085
            14  C1y C    22.0741  -17.2300
            15  C1x C    22.0741  -18.5882
            16  C1x C    23.2556  -19.2718
            17  C1y C    24.4279  -18.5882
            18  O2x O    24.4279  -17.2300
            19  C1y C    23.2556  -16.5555
            20  C1a C    23.2578  -15.1973
            21  O2a O    25.6056  -19.2648
            22  C1y C    27.9290  -16.5145
            23  C1y C    26.7600  -17.2061
            24  C1y C    26.7733  -18.5711
            25  C1x C    27.9588  -19.2319
            26  C1y C    29.1276  -18.5403
            27  O2x O    29.1112  -17.1879
            28  C8y C    30.3099  -19.1958
            29  O1a O    25.5770  -16.5389
            30  C1a C    27.9177  -15.1563
            31  C1z C    37.2025  -20.6278
            32  C1z C    35.8852  -21.3485
            33  C5x C    35.8863  -22.7973
            34  C1x C    37.1347  -23.5069
            35  C1x C    38.3809  -21.3467
            36  C2y C    34.6379  -19.1774
            37  C2y C    34.6379  -20.6278
            38  C1x C    37.1367  -19.1774
            39  C1y C    35.8874  -18.4567
            40  C8x C    30.3048  -20.6371
            41  C8x C    31.3949  -21.2469
            42  C8y C    32.4759  -20.6371
            43  C5x C    33.5569  -21.2469
            44  C8y C    31.3858  -18.5676
            45  C8y C    32.4759  -19.1865
            46  C5x C    33.5478  -18.5583
            47  O1a O    31.3765  -17.2094
            48  O5x O    33.5385  -17.2001
            49  O5x O    33.5633  -22.2644
            50  O5x O    34.7026  -23.4550
            51  O1a O    35.8874  -17.0985
            52  O1a O    38.3059  -19.9442
            53  O2a O    32.9657  -23.8340
            54  C1y C    29.4362  -24.5176
            55  C1y C    29.4362  -25.8758
            56  C1x C    30.6179  -26.5594
            57  C1x C    31.7900  -25.8758
            58  C1y C    31.7900  -24.5176
            59  O2x O    30.6179  -23.8431
            60  O1a O    28.2597  -26.5543
            61  C1a C    28.2617  -23.8355
BOND        68
            1     2   1 1 #Up
            2     2   3 1 #Down
            3    18  19 1
            4    19  14 1
            5    31  32 1
            6    32  33 1
            7    33  34 1
            8    34   2 1
            9     2  35 1
            10   35  31 1
            11    6  11 1 #Up
            12   19  20 1 #Down
            13   14  10 1 #Down
            14    5   6 1
            15   36  37 2
            16   37  32 1
            17   31  38 1
            18   38  39 1
            19   39  36 1
            20   17  21 1 #Up
            21    5  12 1 #Down
            22   40  41 1
            23    6   7 1
            24   41  42 2
            25    4  13 1 #Up
            26   42  43 1
            27   43  37 1
            28   40  28 2
            29    7   8 1
            30   28  44 1
            31    8   9 1
            32   44  45 2
            33    9   4 1
            34   45  46 1
            35   46  36 1
            36   22  23 1
            37   44  47 1
            38   23  24 1
            39   46  48 2
            40   42  45 1
            41   24  25 1
            42   43  49 2
            43   25  26 1
            44   33  50 2
            45   26  27 1
            46   27  22 1
            47   39  51 1 #Down
            48   26  28 1 #Up
            49   31  52 1 #Up
            50   24  21 1 #Up
            51   32  53 1 #Up
            52    8  10 1 #Up
            53   23  29 1 #Down
            54    4   5 1
            55   22  30 1 #Up
            56   14  15 1
            57   15  16 1
            58   54  55 1
            59   55  56 1
            60   56  57 1
            61   57  58 1
            62   58  59 1
            63   59  54 1
            64   58  53 1 #Up
            65   16  17 1
            66   55  60 1 #Down
            67   17  18 1
            68   54  61 1 #Down

COMPOUND: C12411