ATOM        97
            1   Z   Tc   23.0812  -31.5290 #3+
            2   O0  O    23.0812  -30.1290
            3   C1y C    29.8702  -33.4680
            4   C5x C    29.8702  -34.8117
            5   O5x O    28.7386  -35.4481
            6   C5x C    37.7199  -35.4481
            7   C1y C    37.7199  -36.7918
            8   N1x N    36.5883  -37.4283
            9   C5x C    35.4569  -36.7918
            10  C1y C    34.3254  -37.4283
            11  O5x O    35.4569  -35.4481
            12  N1x N    33.1939  -36.7918
            13  C5x C    32.0625  -37.4283
            14  C1y C    31.0017  -36.7918
            15  C1b C    29.8702  -37.4283
            16  N1x N    31.0017  -35.4481
            17  O5x O    32.0625  -38.7720
            18  C8y C    29.8702  -38.7012
            19  C8x C    28.7386  -39.4084
            20  C8x C    28.7386  -40.6814
            21  C8y C    29.8702  -41.3179
            22  C8x C    31.0017  -40.6814
            23  C8x C    31.0017  -39.4084
            24  C1y C    36.5883  -33.5388
            25  C5x C    35.4569  -32.9023
            26  N1x N    34.3254  -33.5388
            27  C1y C    33.1939  -32.9023
            28  N1y N    31.0017  -32.8315
            29  C5x C    32.0625  -33.4680
            30  O1a O    29.8702  -42.7321
            31  C1b C    33.1939  -28.9125
            32  O5x O    35.4569  -31.4880
            33  C1b C    34.3254  -38.8426
            34  N1x N    36.5883  -34.9530
            35  C1c C    37.7906  -32.8315
            36  O5x O    38.9222  -34.6703
            37  C1b C    38.9222  -37.4991
            38  C1b C    40.1951  -36.7918
            39  C1b C    41.3973  -37.4991
            40  C1b C    42.5994  -36.7918
            41  N1a N    43.8724  -37.4991
            42  C1a C    37.7906  -31.4172
            43  O5x O    32.0625  -34.8825
            44  C1b C    31.9917  -28.2053
            45  S2a S    30.7188  -28.9125
            46  C1b C    29.5166  -28.2053
            47  C5a C    28.3143  -28.9125
            48  N1b N    27.1121  -28.2053
            49  C1a C    31.0017  -31.6293
            50  O5a O    28.3143  -30.3268
            51  C1b C    25.9099  -28.9125
            52  S1a S    24.4955  -32.7313 #-
            53  N1a N    24.4955  -30.1147
            54  N1b N    21.8083  -30.0440 #-
            55  C1c C    23.8591  -28.9125
            56  C5a C    22.5154  -28.9125
            57  C1c C    22.5154  -33.9335
            58  C1b C    23.8591  -33.9335
            59  C1c C    20.6767  -30.7512
            60  C5a C    20.6767  -32.0948
            61  N1b N    21.8083  -32.7313 #-
            62  O5a O    21.8083  -27.7102
            63  C1b C    19.4746  -30.0440
            64  C5a C    21.8083  -35.1358
            65  N1b N    20.3938  -35.1358
            66  C1b C    18.2723  -30.7512
            67  C1b C    16.9994  -30.0440
            68  C1b C    15.7972  -30.7512
            69  N1a N    14.5949  -30.0440
            70  O5a O    22.5154  -36.3379
            71  C1c C    19.1690  -35.8429
            72  C1b C    17.9441  -35.1358
            73  C1b C    16.7192  -35.8429
            74  C1b C    15.4944  -35.1358
            75  C1b C    14.2695  -35.8429
            76  O5a O    19.4519  -32.8020
            77  C5a C    19.1690  -37.2571
            78  O5a O    20.4108  -37.9742
            79  N1a N    17.9612  -37.9546
            80  C8y C    35.4796  -39.5499
            81  C8x C    36.5630  -38.8426
            82  C8y C    35.9163  -40.9161
            83  C8y C    37.2579  -40.9194
            84  N4x N    37.6942  -39.5988
            85  C8x C    35.2091  -42.1409
            86  C8x C    35.9163  -43.3658
            87  C8x C    37.3306  -43.3658
            88  C8x C    38.0378  -42.1409
            89  C1b C    28.6451  -32.7516
            90  C8x C    26.2524  -32.7382
            91  C8y C    27.4447  -33.4356
            92  C8x C    25.0366  -33.4310
            93  C8x C    25.0287  -34.8303
            94  C8x C    26.2210  -35.5277
            95  C8x C    27.4368  -34.8349
            96  N1a N    13.0638  -35.1466
            97  C1a C    39.0123  -33.5302
BOND        100
            1     1   2 2
            2    24  25 1
            3    25  26 1
            4    26  27 1
            5     3  28 1
            6    28  29 1
            7    27  29 1
            8     3   4 1
            9    18  19 2
            10   19  20 1
            11   20  21 2
            12   21  22 1
            13   22  23 2
            14   23  18 1
            15    6   7 1
            16    4   5 2
            17    4  16 1
            18    7   8 1
            19    8   9 1
            20    9  10 1
            21    9  11 2
            22   10  12 1
            23   12  13 1
            24   13  14 1
            25   14  15 1
            26   14  16 1
            27   13  17 2
            28   15  18 1
            29   21  30 1
            30   27  31 1
            31   25  32 2
            32   10  33 1
            33   24  34 1
            34   34   6 1
            35   24  35 1
            36    6  36 2
            37    7  37 1
            38   37  38 1
            39   38  39 1
            40   39  40 1
            41   40  41 1
            42   35  42 1
            43   29  43 2
            44   31  44 1
            45   44  45 1
            46   45  46 1
            47   46  47 1
            48   47  48 1
            49   28  49 1
            50   47  50 2
            51   48  51 1
            52   57  58 1
            53   58  52 1
            54   61  57 1
            55   54  59 1
            56   59  60 1
            57   53  55 1
            58   55  56 1
            59   56  54 1
            60   60  61 1
            61   56  62 2
            62   59  63 1
            63   57  64 1
            64   64  65 1
            65   63  66 1
            66   66  67 1
            67   67  68 1
            68   68  69 1
            69   64  70 2
            70   51  55 1
            71   65  71 1
            72   71  72 1
            73   72  73 1
            74   73  74 1
            75   74  75 1
            76   60  76 2
            77   71  77 1
            78   77  78 2
            79   77  79 1
            80   33  80 1
            81   80  81 2
            82   80  82 1
            83   82  83 2
            84   83  84 1
            85   84  81 1
            86   82  85 1
            87   85  86 2
            88   86  87 1
            89   87  88 2
            90   88  83 1
            91    3  89 1
            92   90  91 2
            93   89  91 1
            94   90  92 1
            95   92  93 2
            96   93  94 1
            97   94  95 2
            98   91  95 1
            99   75  96 1
            100  35  97 1