ATOM        13
            1   C8x C    29.5146  -20.6035
            2   C8y C    29.5144  -22.0040
            3   C8x C    28.2976  -22.7005
            4   C8x C    27.0882  -22.0033
            5   C8y C    27.0885  -20.6030
            6   C8x C    28.2983  -19.8995
            7   X   F    30.7316  -22.6939
            8   C1b C    25.8908  -19.8920
            9   C1c C    24.6802  -20.5954
            10  C6a C    23.4701  -19.8843
            11  O6a O    23.4774  -18.4840
            12  O6a O    22.2595  -20.5878
            13  N1a N    24.6868  -21.9957
BOND        13
            1     1   2 2
            2     5   8 1
            3     2   3 1
            4     8   9 1
            5     3   4 2
            6     9  10 1
            7     4   5 1
            8    10  11 2
            9     5   6 2
            10   10  12 1
            11    6   1 1
            12    9  13 1
            13    2   7 1