REAL300009850714.mol2 45                                                        
   1       O    -0.72   -51.41    17.32      19.04       0.33   -51.08     16
   2       C     0.46    30.00     8.11      71.24       0.58    30.57     16
   3       O    -0.75   -54.77    18.00      19.05       0.34   -54.43     16
   4       C     0.06     2.91     5.76      85.64       0.49     3.41     16
   5       N    -0.57   -21.40     2.30    -831.18      -1.91   -23.31     16
   6       C     0.10     2.71     6.39      86.49       0.55     3.26     16
   7       C    -0.12    -1.88     6.02      30.68       0.18    -1.70     16
   8       C    -0.10    -2.19     4.78      30.74       0.15    -2.05     16
   9       C    -0.11    -2.58     2.79     -12.43      -0.03    -2.61     16
  10       C     0.53    14.65     6.89      87.66       0.60    15.25     16
  11       O    -0.54   -17.37    13.19      -3.05      -0.04   -17.41     16
  12       N    -0.66   -15.28     4.89    -303.58      -1.48   -16.76     16
  13       C     0.16     3.42     6.28      38.23       0.24     3.66     16
  14       C    -0.11    -1.34     9.69      22.67       0.22    -1.12     16
  15       C    -0.03    -0.36     5.74     -21.25      -0.12    -0.49     16
  16       C    -0.01    -0.05     9.73      22.30       0.22     0.17     16
  17       C    -0.12    -1.36     9.65      22.23       0.21    -1.14     16
  18       C     0.32     6.71     9.78      22.86       0.22     6.93     16
  19       O    -0.76   -28.62    17.19    -127.47      -2.19   -30.81     16
  20       O    -0.73   -25.77    17.20    -127.47      -2.19   -27.96     16
  21       C    -0.08    -1.38     9.49      22.79       0.22    -1.16     16
  22       C    -0.04    -0.56     5.74     -21.28      -0.12    -0.69     16
  23       C    -0.07    -1.38     9.74      22.34       0.22    -1.16     16
  24       C    -0.12    -2.87     8.59      22.16       0.19    -2.68     16
  25       C     0.51    18.15     7.00      87.73       0.61    18.77     16
  26       O    -0.59   -24.63    13.88      -3.02      -0.04   -24.67     16
  27       H     0.09     4.08     7.20      -2.39      -0.02     4.06     16
  28       H     0.11     4.32     7.86      -2.39      -0.02     4.30     16
  29       H     0.10     2.23     7.92      -2.38      -0.02     2.21     16
  30       H     0.04     1.34     8.14      -2.39      -0.02     1.33     16
  31       H     0.11     1.10     8.12      -2.38      -0.02     1.08     16
  32       H     0.12     1.30     8.14      -2.39      -0.02     1.28     16
  33       H     0.11     1.66     8.14      -2.39      -0.02     1.65     16
  34       H     0.05     1.39     7.72      -2.39      -0.02     1.37     16
  35       H     0.18     2.32     8.14      -2.39      -0.02     2.30     16
  36       H     0.43     9.08     7.27     -92.71      -0.67     8.41     16
  37       H     0.19     0.63     8.06      -2.91      -0.02     0.60     16
  38       H     0.23    -1.09     8.06      -2.91      -0.02    -1.12     16
  39       H     0.19     1.96     7.73      -2.91      -0.02     1.94     16
  40       H     0.33    10.99     8.90     -74.05      -0.66    10.33     16
  41       H     0.33    10.37     8.90     -74.06      -0.66     9.71     16
  42       H     0.18     3.35     7.73      -2.91      -0.02     3.33     16
  43       H     0.16     2.45     8.06      -2.91      -0.02     2.43     16
  44       H     0.12     3.85     6.19      -2.91      -0.02     3.83     16
 Total:         -1.00  -115.32   378.45                 -4.85  -120.18