REAL300018338934.mol2 44                                                        
   1       O    -0.72   -43.04    17.40      25.18       0.44   -42.60     16
   2       C     0.47    24.51     8.13      71.24       0.58    25.09     16
   3       O    -0.73   -42.19    18.00      19.06       0.34   -41.85     16
   4       C     0.03     0.99     5.30      71.24       0.38     1.37     16
   5       O    -0.33    -9.88     9.67     -73.48      -0.71   -10.59     16
   6       C     0.08     1.07     6.69      22.51       0.15     1.22     16
   7       C    -0.19    -0.61     9.99      22.36       0.22    -0.39     16
   8       C    -0.06     0.88     9.69      22.25       0.22     1.09     16
   9       C    -0.12     2.94     5.14     -19.85      -0.10     2.84     16
  10       C    -0.09     4.19     5.57      29.85       0.17     4.35     16
  11       C     0.01    -0.49     5.35      86.30       0.46    -0.02     16
  12       N    -0.49    33.67     1.74    -517.93      -0.90    32.76     16
  13       H     0.44   -31.90     8.67     -89.69      -0.78   -32.68     16
  14       H     0.45   -32.01     8.66     -89.70      -0.78   -32.78     16
  15       C     0.06    -3.64     5.50      85.56       0.47    -3.17     16
  16       C    -0.10     5.53     5.36     -19.80      -0.11     5.42     16
  17       C    -0.02     0.72     9.68      22.24       0.22     0.94     16
  18       C    -0.12     3.51     9.75      22.49       0.22     3.72     16
  19       C     0.32    -5.69     9.80      22.82       0.22    -5.47     16
  20       O    -0.75    -8.22    17.25    -127.47      -2.20   -10.42     16
  21       O    -0.75    -8.27    17.25    -127.47      -2.20   -10.47     16
  22       C    -0.12     3.51     9.75      22.48       0.22     3.73     16
  23       C    -0.02     0.70     9.68      22.24       0.22     0.92     16
  24       C    -0.06     0.90     9.69      22.26       0.22     1.11     16
  25       C    -0.24    -0.69     9.04      22.37       0.20    -0.49     16
  26       H     0.08     2.22     7.66      -2.39      -0.02     2.20     16
  27       H     0.09     2.25     7.66      -2.39      -0.02     2.24     16
  28       H     0.11     0.78     8.06      -2.91      -0.02     0.76     16
  29       H     0.17    -4.29     8.06      -2.91      -0.02    -4.31     16
  30       H     0.12    -5.68     8.08      -2.39      -0.02    -5.70     16
  31       H     0.12    -5.53     8.08      -2.39      -0.02    -5.55     16
  32       H     0.14    -8.28     8.14      -2.39      -0.02    -8.29     16
  33       H     0.15    -8.43     8.14      -2.39      -0.02    -8.45     16
  34       H     0.18   -11.96     8.08      -2.39      -0.02   -11.98     16
  35       H     0.18   -11.86     8.08      -2.39      -0.02   -11.88     16
  36       H     0.23   -12.44     8.06      -2.91      -0.02   -12.46     16
  37       H     0.16    -3.65     7.77      -2.91      -0.02    -3.67     16
  38       H     0.33     3.11     8.90     -74.05      -0.66     2.45     16
  39       H     0.33     3.13     8.90     -74.05      -0.66     2.47     16
  40       H     0.16    -3.69     7.77      -2.91      -0.02    -3.71     16
  41       H     0.23   -12.56     8.06      -2.91      -0.02   -12.58     16
  42       H     0.17    -3.93     8.06      -2.91      -0.02    -3.96     16
  43       H     0.11     0.70     6.30      -2.91      -0.02     0.68     16
 Total:          0.00  -183.62   376.63                 -4.49  -188.10