REAL300031121696.mol2 36                                                        
   1       C    -0.18    -1.35     7.93      71.98       0.57    -0.78     16
   2       C     0.14     1.11     3.48      45.34       0.16     1.27     16
   3       C     0.13     2.56     3.19      46.18       0.15     2.71     16
   4       N    -0.70   -22.31     4.89    -436.91      -2.14   -24.45     16
   5       C     0.48    27.88     7.15      87.66       0.63    28.51     16
   6       O    -0.48   -35.11    12.11      -3.03      -0.04   -35.14     16
   7       C     0.41    29.69     5.47      71.24       0.39    30.08     16
   8       F    -0.38   -47.30    16.66      44.97       0.75   -46.55     16
   9       F    -0.49   -52.52    13.71      44.97       0.62   -51.91     16
  10       F    -0.67   -77.42    15.88      44.97       0.71   -76.70     16
  11       F    -0.51   -55.93    13.71      44.97       0.62   -55.31     16
  12       F    -0.64   -73.54    15.87      44.97       0.71   -72.82     16
  13       C    -0.15    -1.61     6.77      31.99       0.22    -1.39     16
  14       C     0.10    -0.56     6.03      86.85       0.52    -0.03     16
  15       N    -0.54     1.42     3.08    -791.80      -2.44    -1.02     16
  16       C     0.56    -3.79     7.62      86.69       0.66    -3.13     16
  17       O    -0.49    -1.01    14.61      13.46       0.20    -0.82     16
  18       C     0.30    -6.03     6.62      41.98       0.28    -5.76     16
  19       N    -0.62    17.72     8.03     -77.90      -0.63    17.10     16
  20       S     1.47   -57.65    24.20     -56.49      -1.37   -59.02     16
  21       N    -0.50    13.87    12.18    -177.22      -2.16    11.72     16
  22       C     0.37    -7.24     8.19      85.12       0.70    -6.54     16
  23       O    -0.17     1.31    17.64     -73.69      -1.30     0.01     16
  24       H     0.08     0.38     8.01      -2.39      -0.02     0.36     16
  25       H     0.08     0.86     6.82      -2.39      -0.02     0.85     16
  26       H     0.09     0.57     6.74      -2.39      -0.02     0.56     16
  27       H     0.11     0.96     8.14      -2.39      -0.02     0.94     16
  28       H     0.09     2.32     7.55      -2.39      -0.02     2.30     16
  29       H     0.42     9.29     5.87     -92.71      -0.54     8.74     16
  30       H     0.13     8.38     7.65      -2.39      -0.02     8.36     16
  31       H     0.14     8.58     7.65      -2.38      -0.02     8.56     16
  32       H     0.08     1.39     8.14      -2.39      -0.02     1.37     16
  33       H     0.10     0.86     8.14      -2.39      -0.02     0.84     16
  34       H     0.12    -1.04     8.14      -2.39      -0.02    -1.06     16
  35       H     0.15    -2.42     6.02      -2.39      -0.01    -2.43     16
 Total:         -1.00  -317.66   323.87                 -2.93  -320.59