REAL300032593997.mol2 45                                                        
   1       C     0.09     2.36     9.19     127.77       1.17     3.54     16
   2       N    -0.60   -21.21     2.87    -850.58      -2.44   -23.65     16
   3       C     0.12     3.35     5.34      86.38       0.46     3.81     16
   4       C    -0.13    -3.16     5.65      30.59       0.17    -2.99     16
   5       C     0.13     3.12     5.67      86.38       0.49     3.61     16
   6       N    -0.72   -15.03     5.56    -463.05      -2.57   -17.60     16
   7       C     0.51    12.79     7.71      87.66       0.68    13.47     16
   8       O    -0.58   -21.30    15.44      10.00       0.15   -21.15     16
   9       C    -0.15    -2.30     5.39      29.85       0.16    -2.14     16
  10       C     0.11     2.31     3.12      29.79       0.09     2.40     16
  11       O    -0.46   -17.43    13.97    -122.15      -1.71   -19.14     16
  12       O    -0.79   -35.98    18.54    -128.57      -2.38   -38.37     16
  13       C     0.26     4.23    10.27      22.77       0.23     4.47     16
  14       C    -0.12    -0.60    10.09      22.43       0.23    -0.37     16
  15       C    -0.05     0.32    10.04      22.27       0.22     0.54     16
  16       C    -0.07     0.69    10.04      22.34       0.22     0.91     16
  17       C    -0.06     0.28    10.04      22.24       0.22     0.50     16
  18       C    -0.08    -0.69     5.56     -19.69      -0.11    -0.80     16
  19       C     0.59    30.10     7.64      86.69       0.66    30.76     16
  20       O    -0.56   -33.95    15.38      13.31       0.20   -33.74     16
  21       C    -0.09    -4.62     6.45      41.98       0.27    -4.35     16
  22       N    -0.45   -19.40     7.63     -77.89      -0.59   -20.00     16
  23       S     0.50    20.72    24.20     -56.49      -1.37    19.35     16
  24       N    -0.64   -37.51    12.18    -177.21      -2.16   -39.67     16
  25       C     0.36    23.19     8.18      85.12       0.70    23.89     16
  26       O    -0.74   -57.69    17.66     -73.85      -1.30   -58.99     16
  27       H     0.06     1.55     8.08      -2.39      -0.02     1.53     16
  28       H     0.07     2.17     5.83      -2.39      -0.01     2.16     16
  29       H     0.11     1.76     8.03      -2.39      -0.02     1.74     16
  30       H     0.06     1.94     7.50      -2.39      -0.02     1.92     16
  31       H     0.12     2.37     8.07      -2.39      -0.02     2.35     16
  32       H     0.10     1.82     8.14      -2.39      -0.02     1.80     16
  33       H     0.04     1.43     8.14      -2.39      -0.02     1.41     16
  34       H     0.04     1.18     8.14      -2.38      -0.02     1.16     16
  35       H     0.08     1.79     8.14      -2.39      -0.02     1.77     16
  36       H     0.42     5.91     8.47     -92.71      -0.79     5.13     16
  37       H     0.16     0.38     8.14      -2.38      -0.02     0.36     16
  38       H     0.10     1.61     8.14      -2.39      -0.02     1.59     16
  39       H     0.11     2.28     7.93      -2.39      -0.02     2.26     16
  40       H     0.32    14.41     9.30     -74.06      -0.69    13.72     16
  41       H     0.18     0.89     8.06      -2.91      -0.02     0.87     16
  42       H     0.22    -3.23     8.06      -2.91      -0.02    -3.25     16
  43       H     0.21    -4.03     8.06      -2.92      -0.02    -4.05     16
  44       H     0.21    -2.64     8.06      -2.91      -0.02    -2.66     16
 Total:         -1.00  -135.83   398.14                -10.08  -145.91