REAL300013458598.mol2 36                                                        
   1       C    -0.12    -4.61     8.03      71.98       0.58    -4.03     16
   2       C    -0.13    -5.69     0.72     -52.93      -0.04    -5.73     16
   3       C    -0.12    -4.75     8.03      71.98       0.58    -4.17     16
   4       C    -0.09    -3.19     3.67      30.60       0.11    -3.08     16
   5       C     0.15     3.99     4.97      86.38       0.43     4.42     16
   6       N    -0.72   -16.27     5.56    -478.54      -2.66   -18.93     16
   7       C     0.71    15.80     8.33     179.06       1.49    17.30     16
   8       O    -0.58   -15.16    13.49      -3.97      -0.05   -15.21     16
   9       N    -0.66   -12.29     5.36    -312.15      -1.67   -13.96     16
  10       C     0.22     3.81     6.64      40.07       0.27     4.08     16
  11       C    -0.15    -1.80     8.58      22.02       0.19    -1.61     16
  12       C     0.02     0.08     9.83      21.91       0.22     0.29     16
  13       C    -0.12    -0.72    10.27      23.94       0.25    -0.47     16
  14       C     0.20     3.41     7.36      44.12       0.32     3.73     16
  15       C     0.15     3.23     7.33      44.51       0.33     3.55     16
  16       N    -0.46   -12.87    18.95     -42.73      -0.81   -13.68     16
  17       N    -0.31    -6.93    19.05     -43.27      -0.82    -7.76     16
  18       C     0.48    30.63     6.72      71.24       0.48    31.10     16
  19       O    -0.74   -52.05    16.88      19.05       0.32   -51.73     16
  20       O    -0.74   -53.26    17.66      19.08       0.34   -52.92     16
  21       H     0.09     2.71     6.43      -2.38      -0.02     2.69     16
  22       H     0.04     1.75     8.09      -2.39      -0.02     1.73     16
  23       H     0.04     1.62     8.14      -2.38      -0.02     1.60     16
  24       H     0.04     1.53     8.14      -2.39      -0.02     1.51     16
  25       H     0.04     1.81     8.09      -2.39      -0.02     1.79     16
  26       H     0.09     2.76     6.43      -2.39      -0.02     2.75     16
  27       H     0.05     2.11     8.10      -2.39      -0.02     2.09     16
  28       H     0.06     2.25     8.10      -2.39      -0.02     2.23     16
  29       H     0.08     2.14     6.43      -2.39      -0.02     2.12     16
  30       H     0.07     2.04     6.43      -2.38      -0.02     2.02     16
  31       H     0.41     7.88     8.49     -92.71      -0.79     7.09     16
  32       H     0.42     6.90     8.77     -92.71      -0.81     6.08     16
  33       H     0.17     2.45     5.60      -2.91      -0.02     2.43     16
  34       H     0.20    -0.94     8.06      -2.91      -0.02    -0.97     16
  35       H     0.20    -0.23     8.06      -2.92      -0.02    -0.25     16
 Total:         -1.00   -91.90   300.79                 -2.01   -93.91