REAL300008076472.mol2 36                                                        
   1       C    -0.20     4.84     8.57      71.98       0.62     5.45     16
   2       C    -0.07     2.12     2.89     -10.79      -0.03     2.09     16
   3       C    -0.19     4.55     8.94      71.98       0.64     5.20     16
   4       C     0.21    -4.43     2.56      44.24       0.11    -4.32     16
   5       H     0.30    -9.05     7.50      -2.39      -0.02    -9.06     16
   6       N    -0.89    17.70     5.11    -172.53      -0.88    16.82     16
   7       S     2.71   -14.23     5.72     -56.49      -0.32   -14.55     16
   8       O    -0.89    -0.48    17.28    -128.00      -2.21    -2.69     16
   9       O    -0.87     4.81    16.63    -128.00      -2.13     2.69     16
  10       C    -0.74   -11.23     5.94      22.27       0.13   -11.10     16
  11       C     0.03     0.72     9.52      22.27       0.21     0.93     16
  12       C    -0.18    -9.34     8.62      22.27       0.19    -9.15     16
  13       C     0.47    34.36     4.82      22.27       0.11    34.47     16
  14       F    -0.27   -32.29    16.66      44.97       0.75   -31.54     16
  15       F    -0.60   -64.75    15.31      44.97       0.69   -64.06     16
  16       F    -0.58   -62.87    15.32      44.97       0.69   -62.19     16
  17       F    -0.61   -67.20    15.32      44.97       0.69   -66.51     16
  18       F    -0.57   -60.78    15.31      44.97       0.69   -60.09     16
  19       C    -0.19   -10.42     8.62      22.27       0.19   -10.23     16
  20       C     0.05     1.30     9.52      22.27       0.21     1.51     16
  21       C     0.52    -2.42     5.53      71.24       0.39    -2.03     16
  22       O    -0.25    -0.50    16.58      19.05       0.32    -0.18     16
  23       O    -0.25    -0.86    17.09      19.04       0.33    -0.53     16
  24       H     0.10    -2.86     6.73      -2.39      -0.02    -2.88     16
  25       H     0.06    -1.04     6.56      -2.39      -0.02    -1.05     16
  26       H     0.12    -3.11     8.14      -2.39      -0.02    -3.13     16
  27       H     0.27   -10.96     8.14      -2.39      -0.02   -10.98     16
  28       H     0.06    -1.01     6.78      -2.39      -0.02    -1.02     16
  29       H     0.11    -2.84     8.14      -2.39      -0.02    -2.85     16
  30       H     0.12    -2.98     8.14      -2.39      -0.02    -3.00     16
  31       H     0.48   -13.57     7.32     -96.75      -0.71   -14.28     16
  32       H     0.25     0.99     7.62      -2.91      -0.02     0.96     16
  33       H     0.13     8.12     7.40      -2.91      -0.02     8.10     16
  34       H     0.13     8.22     7.40      -2.91      -0.02     8.19     16
  35       H     0.22     2.98     7.62      -2.91      -0.02     2.96     16
 Total:         -1.00  -298.49   329.33                  0.44  -298.05