REAL300009850828.mol2 44                                                        
   1       O    -0.70   -47.25    15.50      19.04       0.30   -46.95     16
   2       C     0.48    29.52     6.05      71.24       0.43    29.95     16
   3       O    -0.73   -50.65    17.97      19.05       0.34   -50.31     16
   4       C     0.05     2.33     3.27      44.51       0.15     2.47     16
   5       C    -0.08    -3.16     6.39      30.39       0.19    -2.96     16
   6       C     0.00     0.01     7.01      45.17       0.32     0.32     16
   7       C     0.62    16.92     7.64      86.33       0.66    17.58     16
   8       O    -0.54   -18.24    16.35      -4.40      -0.07   -18.32     16
   9       N    -0.58   -10.10     2.97    -824.08      -2.45   -12.55     16
  10       C     0.05     0.51     6.05      86.36       0.52     1.03     16
  11       C    -0.09    -0.19     6.08      30.67       0.19     0.00     16
  12       C    -0.16    -1.01     5.10      30.62       0.16    -0.85     16
  13       C     0.40     5.54     6.08      30.67       0.19     5.73     16
  14       O    -0.78   -27.83    17.05    -127.47      -2.17   -30.00     16
  15       O    -0.76   -24.02    16.89    -127.47      -2.15   -26.18     16
  16       C     0.07     1.21     5.56      86.37       0.48     1.69     16
  17       N    -0.15    -4.60     7.65     -43.41      -0.33    -4.93     16
  18       N    -0.44   -17.38     3.61    -319.37      -1.15   -18.53     16
  19       C     0.21     7.82     6.08      38.25       0.23     8.05     16
  20       C    -0.17    -6.88     8.19      22.41       0.18    -6.70     16
  21       C    -0.10    -3.01    10.04      22.25       0.22    -2.78     16
  22       C    -0.16    -3.73    10.04      22.30       0.22    -3.51     16
  23       C    -0.08    -1.80    10.04      22.25       0.22    -1.58     16
  24       C    -0.17    -4.64     9.64      22.41       0.22    -4.42     16
  25       H     0.10     4.32     8.14      -2.39      -0.02     4.30     16
  26       H     0.13     4.14     8.14      -2.39      -0.02     4.12     16
  27       H     0.07     3.36     7.73      -2.39      -0.02     3.34     16
  28       H     0.14     2.03     4.19     -41.30      -0.17     1.85     16
  29       H     0.11     0.83     8.14      -2.39      -0.02     0.81     16
  30       H     0.16    -0.60     8.14      -2.39      -0.02    -0.62     16
  31       H     0.10     0.06     8.14      -2.39      -0.02     0.04     16
  32       H     0.12     0.72     8.14      -2.39      -0.02     0.70     16
  33       H     0.13     0.83     7.88      -2.39      -0.02     0.81     16
  34       H     0.18     1.43     8.14      -2.39      -0.02     1.41     16
  35       H     0.32    10.64     8.90     -74.06      -0.66     9.98     16
  36       H     0.33     9.70     8.90     -74.06      -0.66     9.04     16
  37       H     0.11     2.64     6.97      -2.39      -0.02     2.63     16
  38       H     0.12     1.96     8.14      -2.38      -0.02     1.94     16
  39       H     0.08     3.83     6.32      -2.91      -0.02     3.81     16
  40       H     0.13     3.63     8.06      -2.91      -0.02     3.61     16
  41       H     0.15     2.49     8.06      -2.91      -0.02     2.46     16
  42       H     0.17     2.14     8.06      -2.91      -0.02     2.12     16
  43       H     0.15     3.22     7.66      -2.91      -0.02     3.20     16
 Total:         -1.00  -103.28   359.12                 -4.92  -108.21