REAL300018338933.mol2 44                                                        
   1       O    -0.72   -44.74    17.40      25.16       0.44   -44.30     16
   2       C     0.47    25.57     8.13      71.24       0.58    26.15     16
   3       O    -0.72   -43.43    18.00      19.06       0.34   -43.08     16
   4       C     0.03     0.97     5.30      71.24       0.38     1.35     16
   5       O    -0.33   -10.95     9.67     -73.41      -0.71   -11.66     16
   6       C     0.09     1.55     6.69      22.51       0.15     1.70     16
   7       C    -0.19    -1.83     9.99      22.37       0.22    -1.61     16
   8       C    -0.06     0.36     9.69      22.25       0.22     0.58     16
   9       C    -0.12     1.89     5.13     -19.85      -0.10     1.79     16
  10       C    -0.09     2.87     5.57      29.85       0.17     3.04     16
  11       C     0.01    -0.47     5.35      86.30       0.46    -0.01     16
  12       N    -0.49    23.51     1.59    -517.92      -0.82    22.68     16
  13       H     0.43   -18.90     7.02     -89.69      -0.63   -19.53     16
  14       H     0.44   -25.71     8.66     -89.69      -0.78   -26.49     16
  15       C     0.05    -2.19     4.64      85.56       0.40    -1.79     16
  16       C    -0.12     4.68     5.38     -19.65      -0.11     4.57     16
  17       C    -0.03     1.14     9.66      22.24       0.21     1.36     16
  18       C    -0.09     3.73    10.04      22.33       0.22     3.96     16
  19       C    -0.04     1.40    10.03      22.24       0.22     1.63     16
  20       C    -0.13     3.53     9.75      22.48       0.22     3.75     16
  21       C     0.33    -8.81     9.76      22.83       0.22    -8.59     16
  22       O    -0.71    12.90    12.34    -127.47      -1.57    11.33     16
  23       O    -0.76    -0.49    17.25    -127.47      -2.20    -2.69     16
  24       C    -0.06     0.51     9.69      22.25       0.22     0.72     16
  25       C    -0.23    -1.58     9.04      22.37       0.20    -1.38     16
  26       H     0.08     2.46     7.66      -2.39      -0.02     2.45     16
  27       H     0.09     2.49     7.66      -2.39      -0.02     2.47     16
  28       H     0.11     1.47     8.06      -2.91      -0.02     1.44     16
  29       H     0.16    -1.97     8.06      -2.91      -0.02    -1.99     16
  30       H     0.10    -3.32     8.08      -2.39      -0.02    -3.34     16
  31       H     0.13    -5.01     8.08      -2.39      -0.02    -5.03     16
  32       H     0.16    -7.13     8.14      -2.39      -0.02    -7.15     16
  33       H     0.12    -4.17     8.14      -2.39      -0.02    -4.19     16
  34       H     0.14    -4.92     5.80      -2.39      -0.01    -4.94     16
  35       H     0.20   -10.57     8.00      -2.39      -0.02   -10.59     16
  36       H     0.23   -12.84     8.03      -2.91      -0.02   -12.87     16
  37       H     0.20    -8.98     8.06      -2.91      -0.02    -9.00     16
  38       H     0.19    -7.02     8.06      -2.91      -0.02    -7.04     16
  39       H     0.16    -3.20     7.77      -2.91      -0.02    -3.23     16
  40       H     0.35    -5.10     8.90     -74.06      -0.66    -5.76     16
  41       H     0.33    -0.29     8.90     -74.06      -0.66    -0.95     16
  42       H     0.17    -3.41     8.06      -2.91      -0.02    -3.43     16
  43       H     0.12     1.04     6.30      -2.91      -0.02     1.02     16
 Total:          0.00  -144.98   367.55                 -3.69  -148.67