REAL300030986181.mol2 36                                                        
   1       C    -0.16    -2.60     9.44      71.98       0.68    -1.92     16
   2       C     0.15     2.28     2.29      44.99       0.10     2.38     16
   3       N    -0.69   -15.68     4.94    -445.72      -2.20   -17.88     16
   4       C     0.61    24.19     7.77      86.69       0.67    24.86     16
   5       O    -0.55   -27.72    15.38      13.49       0.21   -27.52     16
   6       C    -0.08    -3.71     6.69      41.98       0.28    -3.43     16
   7       N    -0.46   -16.68    10.83     -77.90      -0.84   -17.52     16
   8       S     0.51    18.41    24.20     -56.49      -1.37    17.04     16
   9       N    -0.65   -34.56    12.18    -177.22      -2.16   -36.72     16
  10       C     0.35    20.74     8.19      85.12       0.70    21.43     16
  11       O    -0.73   -52.87    17.64     -73.71      -1.30   -54.17     16
  12       C    -0.11    -0.45     3.36     -10.14      -0.03    -0.48     16
  13       C     0.13     0.68     8.30      86.48       0.72     1.40     16
  14       N    -0.63    -2.58     3.61    -836.58      -3.02    -5.60     16
  15       C     0.48     4.40     7.38      87.66       0.65     5.05     16
  16       O    -0.51   -11.23    13.19      -3.03      -0.04   -11.27     16
  17       C     0.37     0.90     5.22      71.23       0.37     1.27     16
  18       F    -0.22    -8.10    16.66      44.97       0.75    -7.35     16
  19       F    -0.18    -4.21    15.88      44.97       0.71    -3.50     16
  20       F    -0.13    -3.49    13.71      44.97       0.62    -2.87     16
  21       F    -0.18    -3.88    15.87      44.97       0.71    -3.16     16
  22       F    -0.14    -3.86    13.71      44.97       0.62    -3.24     16
  23       C     0.09     0.01     8.05      86.48       0.70     0.71     16
  24       H     0.07     0.95     8.14      -2.39      -0.02     0.94     16
  25       H     0.03     0.66     8.14      -2.39      -0.02     0.65     16
  26       H     0.09     0.96     8.09      -2.39      -0.02     0.94     16
  27       H     0.08     1.51     7.48      -2.38      -0.02     1.50     16
  28       H     0.42     7.02     8.09     -92.71      -0.75     6.27     16
  29       H     0.14    -0.01     8.14      -2.38      -0.02    -0.03     16
  30       H     0.10     0.53     8.14      -2.39      -0.02     0.52     16
  31       H     0.10     0.60     8.03      -2.38      -0.02     0.59     16
  32       H     0.24    -1.88     7.65      -2.38      -0.02    -1.90     16
  33       H     0.24    -2.40     7.65      -2.39      -0.02    -2.42     16
  34       H     0.11     0.22     8.10      -2.38      -0.02     0.20     16
  35       H     0.14    -1.06     8.14      -2.39      -0.02    -1.08     16
 Total:         -1.00  -112.90   340.27                 -3.44  -116.33