REAL300016115509.mol2 36                                                        
   1       C    -0.21     4.71     7.80      71.98       0.56     5.28     16
   2       C     0.00    -0.01     3.01     -11.54      -0.03    -0.04     16
   3       C     0.08    -2.01     4.52      86.38       0.39    -1.62     16
   4       N    -0.82    15.95     3.08    -539.15      -1.66    14.29     16
   5       C     0.01    -0.15     9.18     127.77       1.17     1.02     16
   6       S     2.71    -7.27     5.66     -56.49      -0.32    -7.59     16
   7       O    -0.91    -2.13    16.46    -128.00      -2.11    -4.24     16
   8       O    -0.91    -0.75    15.85    -128.00      -2.03    -2.78     16
   9       C    -0.72    -9.89     5.97      22.27       0.13    -9.76     16
  10       C     0.03     0.58     8.25      22.27       0.18     0.76     16
  11       C    -0.18    -9.05     8.62      22.27       0.19    -8.86     16
  12       C     0.47    32.86     4.82      22.27       0.11    32.96     16
  13       F    -0.28   -32.86    16.66      44.97       0.75   -32.11     16
  14       F    -0.57   -59.73    15.31      44.97       0.69   -59.04     16
  15       F    -0.60   -65.37    15.31      44.97       0.69   -64.68     16
  16       F    -0.60   -64.66    15.31      44.97       0.69   -63.97     16
  17       F    -0.58   -60.73    15.32      44.97       0.69   -60.04     16
  18       C    -0.18    -9.23     8.62      22.27       0.19    -9.04     16
  19       C     0.05     1.16     9.52      22.27       0.21     1.37     16
  20       C     0.55    -6.05     7.39      71.24       0.53    -5.53     16
  21       O    -0.30     0.04    17.73      19.05       0.34     0.38     16
  22       O    -0.26     2.71    16.82      19.03       0.32     3.03     16
  23       H     0.17    -5.46     8.03      -2.38      -0.02    -5.48     16
  24       H     0.20    -4.93     6.19      -2.38      -0.01    -4.95     16
  25       H     0.12    -1.91     7.95      -2.38      -0.02    -1.93     16
  26       H     0.17    -2.35     6.82      -2.39      -0.02    -2.36     16
  27       H     0.23    -8.48     8.10      -2.39      -0.02    -8.50     16
  28       H     0.17    -4.27     6.75      -2.39      -0.02    -4.29     16
  29       H     0.17    -5.13     8.14      -2.39      -0.02    -5.15     16
  30       H     0.12    -2.67     7.98      -2.39      -0.02    -2.69     16
  31       H     0.17    -5.99     5.77      -2.39      -0.01    -6.00     16
  32       H     0.23     1.55     7.62      -2.91      -0.02     1.52     16
  33       H     0.13     7.72     7.40      -2.91      -0.02     7.70     16
  34       H     0.13     7.72     7.40      -2.91      -0.02     7.70     16
  35       H     0.23     2.04     7.62      -2.91      -0.02     2.01     16
 Total:         -1.00  -294.05   327.00                  1.44  -292.61