REAL300018562203.mol2 36                                                        
   1       C    -0.11    -1.73     9.10      71.23       0.65    -1.08     16
   2       C    -0.12    -3.08     5.91     -19.66      -0.12    -3.20     16
   3       C    -0.06    -2.15     6.21      22.25       0.14    -2.01     16
   4       Br   -0.04    -0.98    31.75     -20.37      -0.65    -1.62     16
   5       C    -0.12    -5.28     9.33      22.59       0.21    -5.07     16
   6       C    -0.13    -6.56     5.87     -20.13      -0.12    -6.68     16
   7       C     0.50    33.06     8.01      70.28       0.56    33.62     16
   8       O    -0.73   -52.84    17.24      17.83       0.31   -52.54     16
   9       O    -0.72   -50.02    17.24      17.82       0.31   -49.72     16
  10       C    -0.14    -5.27     8.86      22.70       0.20    -5.07     16
  11       C     0.22     5.79     6.63      38.16       0.25     6.04     16
  12       N    -0.73   -10.14     5.62    -343.26      -1.93   -12.07     16
  13       C     0.16     1.63     5.03      85.63       0.43     2.06     16
  14       C    -0.08    -0.36     5.25     -19.80      -0.10    -0.46     16
  15       C    -0.03    -0.11     9.68      22.24       0.22     0.11     16
  16       C    -0.10    -0.97     9.75      22.48       0.22    -0.75     16
  17       C     0.33     5.24     9.80      22.83       0.22     5.46     16
  18       O    -0.74   -25.22    17.25    -127.47      -2.20   -27.42     16
  19       O    -0.74   -25.22    17.25    -127.47      -2.20   -27.42     16
  20       C    -0.10    -0.97     9.75      22.49       0.22    -0.75     16
  21       C    -0.03    -0.11     9.68      22.24       0.22     0.11     16
  22       H     0.09     1.18     8.14      -2.39      -0.02     1.16     16
  23       H     0.08     1.28     6.62      -2.39      -0.02     1.26     16
  24       H     0.09     0.91     6.53      -2.39      -0.02     0.89     16
  25       H     0.11     5.18     7.64      -2.91      -0.02     5.15     16
  26       H     0.13     4.90     6.31      -2.91      -0.02     4.89     16
  27       H     0.41     3.48     6.44     -92.70      -0.60     2.88     16
  28       H     0.09     0.99     7.89      -2.38      -0.02     0.97     16
  29       H     0.09     0.99     7.88      -2.39      -0.02     0.97     16
  30       H     0.20    -0.17     8.06      -2.91      -0.02    -0.20     16
  31       H     0.18     1.84     7.77      -2.92      -0.02     1.82     16
  32       H     0.33     9.93     8.90     -74.06      -0.66     9.27     16
  33       H     0.33     9.93     8.90     -74.06      -0.66     9.27     16
  34       H     0.18     1.84     7.77      -2.91      -0.02     1.82     16
  35       H     0.20    -0.18     8.06      -2.91      -0.02    -0.20     16
 Total:         -1.00  -103.19   332.12                 -5.30  -108.49