REAL300017157807.mol2 37                                                        
   1       C    -0.16     4.58     9.29      71.98       0.67     5.25     16
   2       C    -0.12     3.26     3.07      -9.40      -0.03     3.23     16
   3       H     0.15    -3.27     8.05      -2.39      -0.02    -3.29     16
   4       C     0.12    -2.41     6.45      86.86       0.56    -1.85     16
   5       N    -1.00    13.16     3.70    -506.34      -1.87    11.28     16
   6       S     2.77    13.09     5.93     -56.49      -0.34    12.75     16
   7       O    -0.94    -7.52    16.86    -128.00      -2.16    -9.67     16
   8       O    -0.94    -8.75    16.88    -128.00      -2.16   -10.91     16
   9       C    -0.71   -16.24     5.97      22.27       0.13   -16.11     16
  10       C     0.04     1.25     9.52      22.27       0.21     1.47     16
  11       C    -0.18   -10.90     8.62      22.27       0.19   -10.71     16
  12       C     0.47    36.04     4.82      22.27       0.11    36.15     16
  13       F    -0.28   -33.91    16.66      44.97       0.75   -33.16     16
  14       F    -0.59   -65.18    15.31      44.97       0.69   -64.49     16
  15       F    -0.59   -67.02    15.31      44.97       0.69   -66.34     16
  16       F    -0.60   -68.19    15.31      44.97       0.69   -67.50     16
  17       F    -0.58   -63.71    15.31      44.97       0.69   -63.02     16
  18       C    -0.19   -10.96     8.62      22.27       0.19   -10.77     16
  19       C     0.04     1.16     9.52      22.27       0.21     1.37     16
  20       C     0.06    -1.40     6.41      86.74       0.56    -0.84     16
  21       C     0.08    -2.75     2.88     -10.34      -0.03    -2.78     16
  22       H     0.33   -16.06     8.04      -2.39      -0.02   -16.07     16
  23       C     0.53   -13.68     7.38      71.23       0.53   -13.15     16
  24       O    -0.19     3.11    16.32      19.05       0.31     3.42     16
  25       O    -0.14     3.08    17.50      19.04       0.33     3.41     16
  26       H     0.09    -2.54     7.65      -2.39      -0.02    -2.56     16
  27       H     0.09    -2.08     8.14      -2.39      -0.02    -2.10     16
  28       H     0.12    -4.06     8.13      -2.39      -0.02    -4.08     16
  29       H     0.16    -4.45     8.03      -2.39      -0.02    -4.46     16
  30       H     0.13    -2.09     8.14      -2.39      -0.02    -2.11     16
  31       H     0.22     3.87     7.62      -2.91      -0.02     3.85     16
  32       H     0.13     8.45     7.40      -2.91      -0.02     8.43     16
  33       H     0.13     8.51     7.40      -2.91      -0.02     8.49     16
  34       H     0.22     3.71     7.62      -2.91      -0.02     3.69     16
  35       H     0.21    -6.67     8.14      -2.39      -0.02    -6.69     16
  36       H     0.14    -2.74     6.82      -2.38      -0.02    -2.76     16
 Total:         -1.00  -313.30   338.84                  0.66  -312.63