REAL300032177807.mol2 36                                                        
   1       O    -0.50   -12.13    11.88      -3.04      -0.04   -12.17     16
   2       C     0.46     4.64     7.02      87.66       0.62     5.26     16
   3       C     0.39     0.61     3.82      71.24       0.27     0.88     16
   4       F    -0.12    -4.18    16.66      44.97       0.75    -3.44     16
   5       F    -0.16    -4.28    13.72      44.97       0.62    -3.66     16
   6       F    -0.29    -7.25    15.87      44.97       0.71    -6.54     16
   7       F    -0.20    -6.44    13.70      44.97       0.62    -5.82     16
   8       F    -0.14    -2.66    15.88      44.97       0.71    -1.95     16
   9       N    -0.58    -3.02     2.98    -819.76      -2.44    -5.46     16
  10       C     0.09    -0.45     6.35      86.36       0.55     0.10     16
  11       C    -0.13    -0.45     6.08      30.67       0.19    -0.27     16
  12       C    -0.13    -1.97     5.46      30.62       0.17    -1.80     16
  13       C     0.13     2.78     2.59      44.92       0.12     2.89     16
  14       H     0.06     1.71     7.58      -2.39      -0.02     1.69     16
  15       N    -0.70   -21.03     5.08    -446.05      -2.26   -23.29     16
  16       C     0.61    28.00     7.77      86.69       0.67    28.67     16
  17       O    -0.55   -30.56    15.39      13.48       0.21   -30.35     16
  18       C    -0.09    -4.35     6.69      41.98       0.28    -4.07     16
  19       N    -0.47   -19.40    10.83     -77.90      -0.84   -20.25     16
  20       S     0.52    20.77    24.20     -56.49      -1.37    19.40     16
  21       N    -0.64   -36.42    12.18    -177.23      -2.16   -38.58     16
  22       C     0.35    22.26     8.19      85.12       0.70    22.95     16
  23       O    -0.73   -55.20    17.64     -73.74      -1.30   -56.50     16
  24       C     0.12     1.52     5.88      86.22       0.51     2.03     16
  25       H     0.24    -2.09     7.19      -2.38      -0.02    -2.10     16
  26       H     0.26    -3.58     7.46      -2.39      -0.02    -3.60     16
  27       H     0.13    -1.40     8.14      -2.39      -0.02    -1.42     16
  28       H     0.14    -2.21     5.93      -2.39      -0.01    -2.22     16
  29       H     0.12    -0.14     8.14      -2.38      -0.02    -0.16     16
  30       H     0.06     0.45     8.14      -2.38      -0.02     0.43     16
  31       H     0.10     0.94     8.14      -2.39      -0.02     0.92     16
  32       H     0.04     0.96     8.14      -2.39      -0.02     0.95     16
  33       H     0.42    10.34     8.09     -92.70      -0.75     9.59     16
  34       H     0.08     1.58     7.01      -2.38      -0.02     1.57     16
  35       H     0.12     0.82     8.14      -2.39      -0.02     0.80     16
 Total:         -1.00  -121.86   327.95                 -3.68  -125.54