REAL300013458594.mol2 37                                                        
   1       C    -0.12    -4.46     7.69      71.98       0.55    -3.91     16
   2       C    -0.12    -5.50     0.73     -52.90      -0.04    -5.54     16
   3       C     0.48    30.49     6.80      71.24       0.48    30.98     16
   4       O    -0.74   -52.69    17.04      19.05       0.32   -52.36     16
   5       O    -0.74   -52.51    17.05      19.04       0.32   -52.18     16
   6       C    -0.10    -3.72     4.53      30.67       0.14    -3.58     16
   7       C     0.12     2.97     5.88      86.36       0.51     3.48     16
   8       N    -0.61   -16.48     2.98    -837.76      -2.50   -18.97     16
   9       C     0.71    18.62     8.07     179.06       1.44    20.06     16
  10       O    -0.58   -16.82    12.91      -3.98      -0.05   -16.87     16
  11       N    -0.66   -14.83     5.21    -312.14      -1.63   -16.46     16
  12       C     0.22     4.39     6.64      40.07       0.27     4.66     16
  13       C    -0.15    -2.28     8.58      22.02       0.19    -2.10     16
  14       C     0.02     0.12     9.83      21.91       0.22     0.33     16
  15       C    -0.12    -0.89    10.27      23.94       0.25    -0.65     16
  16       C     0.20     3.68     7.36      44.12       0.32     4.01     16
  17       C     0.15     3.48     7.33      44.50       0.33     3.81     16
  18       N    -0.46   -13.27    18.96     -42.74      -0.81   -14.08     16
  19       N    -0.30    -7.05    19.05     -43.27      -0.82    -7.88     16
  20       C     0.14     4.01     5.95      86.22       0.51     4.53     16
  21       C    -0.10    -3.83     4.51      30.53       0.14    -3.69     16
  22       H     0.04     1.71     8.14      -2.38      -0.02     1.69     16
  23       H     0.04     1.71     8.14      -2.39      -0.02     1.69     16
  24       H     0.09     2.58     4.99      -2.39      -0.01     2.57     16
  25       H     0.07     2.84     7.81      -2.38      -0.02     2.82     16
  26       H     0.04     1.65     8.14      -2.39      -0.02     1.63     16
  27       H     0.10     2.19     6.69      -2.39      -0.02     2.17     16
  28       H     0.10     1.98     5.75      -2.39      -0.01     1.96     16
  29       H     0.42     8.65     6.36     -92.71      -0.59     8.06     16
  30       H     0.16     3.01     5.60      -2.91      -0.02     2.99     16
  31       H     0.20    -0.47     8.06      -2.91      -0.02    -0.49     16
  32       H     0.20     0.02     8.06      -2.91      -0.02    -0.01     16
  33       H     0.10     2.78     6.99      -2.39      -0.02     2.77     16
  34       H     0.09     2.29     6.70      -2.39      -0.02     2.27     16
  35       H     0.07     2.89     7.81      -2.39      -0.02     2.87     16
  36       H     0.04     1.58     8.14      -2.39      -0.02     1.56     16
 Total:         -1.00   -91.15   294.75                 -0.69   -91.84