REAL300017805549.mol2 31                                                        
   1       C    -0.16    -2.77     9.52      37.16       0.35    -2.41     16
   2       C    -0.01    -0.17     3.34     -27.88      -0.09    -0.26     16
   3       H     0.08     1.50     7.94     -51.93      -0.41     1.09     16
   4       O    -0.10    -1.80    10.67     -32.13      -0.34    -2.15     16
   5       N    -0.99   -12.50     6.89      60.35       0.42   -12.09     16
   6       S     2.72    28.60     6.00    -107.50      -0.64    27.95     16
   7       O    -0.94    -9.75    17.28     -57.17      -0.99   -10.74     16
   8       O    -0.92   -13.11    17.28     -57.90      -1.00   -14.11     16
   9       C    -0.67    -5.39     5.97     -39.58      -0.24    -5.63     16
  10       C     0.05     0.43     9.52     -39.59      -0.38     0.05     16
  11       C    -0.13    -1.10     8.62     -39.59      -0.34    -1.45     16
  12       C     0.42     4.24     4.82     -39.58      -0.19     4.05     16
  13       F    -0.13    -2.52    16.67       2.25       0.04    -2.49     16
  14       F    -0.17    -2.68    15.31       2.25       0.03    -2.64     16
  15       F    -0.17    -2.64    15.32       2.25       0.03    -2.60     16
  16       F    -0.18    -2.70    15.31       2.25       0.03    -2.67     16
  17       F    -0.16    -2.54    15.31       2.25       0.03    -2.50     16
  18       C    -0.13    -0.94     8.62     -39.58      -0.34    -1.28     16
  19       C     0.03     0.20     9.52     -39.58      -0.38    -0.18     16
  20       C     0.51    15.13     7.41      36.00       0.27    15.40     16
  21       O    -0.67   -21.93    17.41     -26.62      -0.46   -22.39     16
  22       O    -0.68   -22.04    17.95     -20.23      -0.36   -22.41     16
  23       H     0.07     1.34     8.14     -51.93      -0.42     0.92     16
  24       H     0.05     0.61     8.14     -51.93      -0.42     0.19     16
  25       H     0.06     1.08     8.14     -51.93      -0.42     0.66     16
  26       H     0.42     4.00     8.56     -34.47      -0.29     3.71     16
  27       H     0.20     1.48     7.62     -52.49      -0.40     1.08     16
  28       H     0.20     1.43     7.40     -52.48      -0.39     1.04     16
  29       H     0.19     1.01     7.40     -52.49      -0.39     0.62     16
  30       H     0.19     0.45     7.62     -52.48      -0.40     0.05     16
 Total:         -1.00   -43.07   309.72                 -3.43   -46.50