REAL300009850882.mol2 28                                                        
   1       O    -0.72   -53.93    17.99      20.07       0.36   -53.57     15
   2       C     0.53    35.92     4.96      70.33       0.35    36.27     15
   3       O    -0.71   -52.71    17.81      21.92       0.39   -52.32     15
   4       C    -0.14    -6.83     5.76     -19.81      -0.11    -6.95     15
   5       C    -0.04    -1.72     9.70      22.76       0.22    -1.50     15
   6       C    -0.11    -3.05     6.25      22.46       0.14    -2.91     15
   7       Br    0.01     0.19    33.73     -20.37      -0.69    -0.50     15
   8       C     0.14     2.99    10.93      84.81       0.93     3.92     15
   9       N    -0.43   -11.59     9.55    -183.82      -1.75   -13.34     15
  10       C     0.09     3.42     6.79      42.31       0.29     3.71     15
  11       C     0.57    22.95     7.79      86.93       0.68    23.63     15
  12       O    -0.52   -28.83    13.80      12.17       0.17   -28.67     15
  13       N    -0.66   -15.12     5.55    -444.96      -2.47   -17.59     15
  14       C     0.06     1.30     6.19      44.99       0.28     1.58     15
  15       H     0.14     4.64     7.37      -2.39      -0.02     4.62     15
  16       C    -0.11    -0.85    10.34      30.59       0.32    -0.53     15
  17       C     0.32     4.69     9.85      30.59       0.30     5.00     15
  18       H     0.25     0.63     8.14      -2.39      -0.02     0.61     15
  19       O    -0.77   -29.60    17.78    -127.47      -2.27   -31.86     15
  20       O    -0.76   -30.59    17.46    -127.47      -2.23   -32.81     15
  21       H     0.15     5.58     8.06      -2.91      -0.02     5.55     15
  22       H     0.23     2.46     8.06      -2.91      -0.02     2.43     15
  23       H     0.44     5.52     8.18     -92.71      -0.76     4.76     15
  24       H     0.23    -1.00     8.14      -2.39      -0.02    -1.02     15
  25       H     0.17     1.66     8.14      -2.39      -0.02     1.65     15
  26       H     0.33    11.66     8.90     -74.06      -0.66    11.00     15
  27       H     0.33    12.15     8.90     -74.06      -0.66    11.50     15
 Total:         -1.00  -120.04   286.12                 -7.30  -127.34