REAL300033780562.mol2 43                                                        
   1       C    -0.14    -1.51     8.85      71.98       0.64    -0.87     16
   2       C    -0.09    -0.89     3.53      -9.32      -0.03    -0.92     16
   3       H     0.13     0.72     8.14      -2.39      -0.02     0.70     16
   4       C     0.11     1.23     6.34      86.93       0.55     1.78     16
   5       N    -0.60    -8.27     3.32    -828.11      -2.75   -11.03     16
   6       C     0.58     9.37     7.81      86.86       0.68    10.05     16
   7       O    -0.55   -11.82    16.66      -3.78      -0.06   -11.88     16
   8       C    -0.10    -1.37     5.88     -20.03      -0.12    -1.49     16
   9       C    -0.07    -0.82     8.59      22.52       0.19    -0.63     16
  10       C    -0.11    -1.68    10.08      22.41       0.23    -1.45     16
  11       C     0.29     5.92    10.27      22.76       0.23     6.15     16
  12       C    -0.07    -1.09     6.30     -19.71      -0.12    -1.21     16
  13       C    -0.02    -0.18     9.58      22.50       0.22     0.03     16
  14       C     0.08     1.51     7.74      71.18       0.55     2.06     16
  15       O    -0.50   -16.46    15.05    -128.57      -1.94   -18.40     16
  16       O    -0.67   -24.99    18.54    -128.57      -2.38   -27.37     16
  17       C     0.06     0.87     4.61      86.73       0.40     1.27     16
  18       C     0.13     2.23     3.01      46.18       0.14     2.37     16
  19       H     0.11     2.13     7.69      -2.39      -0.02     2.12     16
  20       N    -0.69   -17.96     4.56    -440.10      -2.01   -19.97     16
  21       C     0.61    24.81     7.80      86.69       0.68    25.48     16
  22       O    -0.54   -26.16    15.45      13.48       0.21   -25.95     16
  23       C    -0.08    -3.88     6.69      41.98       0.28    -3.60     16
  24       N    -0.47   -18.46    10.83     -77.87      -0.84   -19.30     16
  25       S     0.50    19.56    24.20     -56.49      -1.37    18.19     16
  26       N    -0.65   -35.32    12.18    -177.22      -2.16   -37.48     16
  27       C     0.36    21.24     8.19      85.12       0.70    21.94     16
  28       O    -0.73   -52.43    17.64     -73.68      -1.30   -53.72     16
  29       H     0.05     0.68     6.37      -2.39      -0.02     0.67     16
  30       H     0.08     0.57     8.14      -2.39      -0.02     0.56     16
  31       H     0.06     0.78     8.14      -2.39      -0.02     0.76     16
  32       H     0.07     0.96     7.99      -2.38      -0.02     0.94     16
  33       H     0.10     1.01     8.09      -2.39      -0.02     0.99     16
  34       H     0.21     2.29     2.75      -8.16      -0.02     2.27     16
  35       H     0.19     2.62     8.06      -2.91      -0.02     2.60     16
  36       H     0.20     1.58     7.66      -2.91      -0.02     1.56     16
  37       H     0.10     1.47     8.14      -2.39      -0.02     1.45     16
  38       H     0.09     1.44     8.14      -2.38      -0.02     1.42     16
  39       H     0.35    11.34     9.30     -74.06      -0.69    10.65     16
  40       H     0.13     1.07     6.65      -2.39      -0.02     1.05     16
  41       H     0.08     1.43     6.71      -2.39      -0.02     1.41     16
  42       H     0.41     9.55     6.39     -92.71      -0.59     8.95     16
 Total:         -1.00   -96.92   372.05                -10.95  -107.87