REAL300018088301.mol2 44                                                        
   1       O    -0.71   -40.60    17.99      17.70       0.32   -40.28     16
   2       C     0.54    28.38     8.05      70.21       0.57    28.94     16
   3       O    -0.72   -42.26    17.82      17.66       0.31   -41.94     16
   4       C    -0.05    -1.90     7.13      42.35       0.30    -1.60     16
   5       N    -0.27    -6.44    11.16     -48.28      -0.54    -6.98     16
   6       N    -0.25    -2.67     3.52    -187.31      -0.66    -3.33     16
   7       C     0.09    -0.51     6.66      38.12       0.25    -0.26     16
   8       C    -0.12     1.58     9.43      22.39       0.21     1.79     16
   9       C    -0.10     2.40    10.04      22.25       0.22     2.62     16
  10       C    -0.07     2.57     9.70      22.29       0.22     2.79     16
  11       C    -0.11     4.04     5.35     -19.88      -0.11     3.93     16
  12       C     0.06    -3.37     5.50      85.56       0.47    -2.90     16
  13       N    -0.51    30.69     1.74    -521.99      -0.91    29.78     16
  14       H     0.44   -25.26     8.66     -89.69      -0.78   -26.03     16
  15       H     0.45   -29.33     8.66     -89.70      -0.78   -30.11     16
  16       C     0.06    -3.47     5.50      85.56       0.47    -3.00     16
  17       C    -0.11     5.21     5.36     -19.80      -0.11     5.10     16
  18       C    -0.02     0.95     9.68      22.24       0.22     1.16     16
  19       C    -0.13     2.73     9.75      22.49       0.22     2.95     16
  20       C     0.33    -4.15     9.80      22.82       0.22    -3.93     16
  21       O    -0.74   -10.07    17.25    -127.47      -2.20   -12.27     16
  22       O    -0.76   -12.32    17.25    -127.47      -2.20   -14.51     16
  23       C    -0.12     3.05     9.75      22.48       0.22     3.27     16
  24       C    -0.01     0.31     9.68      22.24       0.22     0.53     16
  25       C    -0.11     1.87     9.25      22.39       0.21     2.07     16
  26       C    -0.01    -0.10    10.78      83.38       0.90     0.80     16
  27       C    -0.21    -5.44    10.80      22.44       0.24    -5.19     16
  28       H     0.13    -1.60     6.64      -2.91      -0.02    -1.62     16
  29       H     0.16    -4.31     8.06      -2.91      -0.02    -4.34     16
  30       H     0.20    -9.31     8.06      -2.91      -0.02    -9.33     16
  31       H     0.15    -7.86     8.08      -2.39      -0.02    -7.88     16
  32       H     0.20   -12.20     8.08      -2.39      -0.02   -12.22     16
  33       H     0.20   -13.78     8.08      -2.39      -0.02   -13.80     16
  34       H     0.17   -10.75     8.08      -2.39      -0.02   -10.77     16
  35       H     0.21    -9.37     8.06      -2.91      -0.02    -9.40     16
  36       H     0.16    -2.14     7.77      -2.91      -0.02    -2.17     16
  37       H     0.33     3.99     8.90     -74.05      -0.66     3.33     16
  38       H     0.33     4.69     8.90     -74.05      -0.66     4.03     16
  39       H     0.17    -3.63     7.77      -2.91      -0.02    -3.65     16
  40       H     0.24   -13.33     8.06      -2.91      -0.02   -13.36     16
  41       H     0.13    -1.78     7.65      -2.91      -0.02    -1.80     16
  42       H     0.23    -0.25     6.96      -2.91      -0.02    -0.27     16
  43       H     0.15     3.85     8.06      -2.91      -0.02     3.83     16
 Total:          0.00  -181.88   383.46                 -4.10  -185.98