REAL300018562202.mol2 36                                                        
   1       C    -0.15    -1.95     9.10      71.24       0.65    -1.30     16
   2       C    -0.01    -0.18     5.91     -19.66      -0.12    -0.30     16
   3       C    -0.10    -2.54     6.21      22.25       0.14    -2.40     16
   4       Br    0.02     0.42    31.75     -20.37      -0.65    -0.23     16
   5       C     0.04     1.43     9.33      22.59       0.21     1.64     16
   6       C    -0.14    -5.58     5.87     -20.13      -0.12    -5.70     16
   7       C     0.51    29.23     8.01      70.28       0.56    29.80     16
   8       O    -0.71   -44.53    17.24      17.81       0.31   -44.22     16
   9       O    -0.70   -44.86    17.24      17.79       0.31   -44.55     16
  10       C    -0.06    -2.00     8.86      22.70       0.20    -1.80     16
  11       C     0.22     5.38     6.63      38.16       0.25     5.64     16
  12       N    -0.47    -9.98     5.62    -343.26      -1.93   -11.91     16
  13       C     0.10     2.18     4.72      85.63       0.40     2.59     16
  14       C    -0.15    -2.80     5.25     -19.65      -0.10    -2.90     16
  15       C    -0.04    -0.17     9.66      22.24       0.21     0.04     16
  16       C    -0.10    -0.16    10.04      22.33       0.22     0.07     16
  17       C    -0.04    -0.32    10.03      22.24       0.22    -0.10     16
  18       C    -0.15    -3.56     9.87      22.48       0.22    -3.34     16
  19       C     0.25     8.26     8.94      22.82       0.20     8.46     16
  20       O    -0.96   -68.98    16.78    -127.47      -2.14   -71.12     16
  21       O    -0.98   -72.41    17.89    -127.47      -2.28   -74.69     16
  22       H     0.15     0.69     8.14      -2.39      -0.02     0.67     16
  23       H     0.11     1.45     6.62      -2.39      -0.02     1.43     16
  24       H     0.08     1.25     6.53      -2.39      -0.02     1.24     16
  25       H     0.16     5.38     7.64      -2.91      -0.02     5.36     16
  26       H     0.16     5.51     6.31      -2.91      -0.02     5.49     16
  27       H     0.44     7.50     6.44     -92.71      -0.60     6.90     16
  28       H     0.11     3.92     4.72      -2.39      -0.01     3.91     16
  29       H     0.19     1.75     7.75      -2.39      -0.02     1.73     16
  30       H     0.21    -1.06     8.00      -2.91      -0.02    -1.08     16
  31       H     0.20    -1.64     8.06      -2.91      -0.02    -1.67     16
  32       H     0.20    -0.09     8.06      -2.91      -0.02    -0.11     16
  33       H     0.14     3.83     8.06      -2.91      -0.02     3.81     16
  34       H     0.24    14.58     6.79     -74.06      -0.50    14.08     16
  35       H     0.23    14.66     8.83     -74.06      -0.65    14.00     16
 Total:         -1.00  -155.40   326.88                 -5.18  -160.58