REAL300008102770.mol2 37                                                        
   1       C    -0.11    -2.55     9.70      71.98       0.70    -1.85     16
   2       C    -0.13    -4.18     2.51     -52.18      -0.13    -4.31     16
   3       C     0.13     5.25     2.91      44.25       0.13     5.38     16
   4       N    -1.08   -37.67     3.98    -172.53      -0.69   -38.36     16
   5       S     2.70    86.10     5.65     -56.49      -0.32    85.78     16
   6       O    -0.97   -33.94    17.28    -128.00      -2.21   -36.15     16
   7       O    -0.96   -38.15    17.05    -128.00      -2.18   -40.33     16
   8       C    -0.63   -12.67     5.82      22.27       0.13   -12.54     16
   9       C    -0.01    -0.07     8.88      22.27       0.20     0.13     16
  10       C    -0.03    -0.11    10.05      22.27       0.22     0.11     16
  11       C    -0.05    -0.38     8.62      22.27       0.19    -0.19     16
  12       C     0.34     6.52     4.82      22.27       0.11     6.63     16
  13       F    -0.06    -2.04    16.66      44.97       0.75    -1.29     16
  14       F    -0.11    -3.01    15.32      44.97       0.69    -2.33     16
  15       F    -0.20    -6.79    15.30      44.97       0.69    -6.10     16
  16       F    -0.24    -6.76    15.31      44.97       0.69    -6.07     16
  17       F    -0.24    -8.08    15.32      44.97       0.69    -7.39     16
  18       C    -0.02    -0.48     8.10      22.27       0.18    -0.30     16
  19       C     0.47    27.46     5.49      71.23       0.39    27.86     16
  20       O    -0.73   -46.46    15.93      19.04       0.30   -46.16     16
  21       O    -0.72   -48.21    17.36      19.03       0.33   -47.88     16
  22       C    -0.19    -7.08     9.26      30.59       0.28    -6.79     16
  23       C    -0.15    -4.64     9.56      30.60       0.29    -4.34     16
  24       H     0.07     1.52     7.90      -2.39      -0.02     1.51     16
  25       H     0.06     1.48     6.25      -2.39      -0.01     1.46     16
  26       H     0.08     1.50     8.14      -2.39      -0.02     1.48     16
  27       H     0.11     3.48     7.21      -2.39      -0.02     3.46     16
  28       H     0.42    13.82     7.89     -96.74      -0.76    13.06     16
  29       H     0.20     2.17     7.62      -2.91      -0.02     2.14     16
  30       H     0.25    -1.96     8.06      -2.91      -0.02    -1.98     16
  31       H     0.22     0.73     7.40      -2.91      -0.02     0.71     16
  32       H     0.18     4.22     6.96      -2.91      -0.02     4.20     16
  33       H     0.05     2.55     6.19      -2.39      -0.01     2.53     16
  34       H     0.11     3.44     8.05      -2.39      -0.02     3.42     16
  35       H     0.13     2.97     8.14      -2.39      -0.02     2.95     16
  36       H     0.08     3.14     7.09      -2.39      -0.02     3.13     16
 Total:         -1.00   -98.87   337.78                  0.44   -98.43