REAL300031975098.mol2 42                                                        
   1       C    -0.16    -3.98     9.48      71.98       0.68    -3.30     16
   2       C     0.14     3.73     2.73      44.99       0.12     3.85     16
   3       C     0.12     2.92     5.23      86.38       0.45     3.37     16
   4       N    -0.72   -17.01     5.39    -463.07      -2.49   -19.50     16
   5       C     0.51    13.63     7.71      87.66       0.68    14.31     16
   6       O    -0.57   -20.40    15.42      10.70       0.17   -20.24     16
   7       C    -0.16    -2.89     5.39      29.85       0.16    -2.73     16
   8       C     0.12     2.61     3.12      29.79       0.09     2.70     16
   9       O    -0.46   -17.00    13.93    -121.96      -1.70   -18.70     16
  10       O    -0.78   -34.09    18.54    -128.58      -2.38   -36.47     16
  11       C     0.26     4.53    10.28      22.77       0.23     4.77     16
  12       C    -0.12    -0.74    10.09      22.43       0.23    -0.51     16
  13       C    -0.05     0.21    10.04      22.27       0.22     0.44     16
  14       C    -0.07     0.46    10.04      22.34       0.22     0.69     16
  15       C    -0.06     0.05    10.04      22.24       0.22     0.27     16
  16       C    -0.08    -0.91     5.56     -19.69      -0.11    -1.02     16
  17       N    -0.70   -22.56     4.51    -445.74      -2.01   -24.57     16
  18       C     0.61    28.05     7.77      86.69       0.67    28.72     16
  19       O    -0.55   -30.75    15.38      13.51       0.21   -30.54     16
  20       C    -0.08    -4.16     6.69      41.98       0.28    -3.87     16
  21       N    -0.47   -18.78    10.83     -77.89      -0.84   -19.62     16
  22       S     0.52    19.91    24.20     -56.49      -1.37    18.54     16
  23       N    -0.64   -35.46    12.18    -177.23      -2.16   -37.62     16
  24       C     0.35    21.88     8.19      85.12       0.70    22.58     16
  25       O    -0.73   -54.62    17.64     -73.79      -1.30   -55.92     16
  26       H     0.07     1.67     8.14      -2.39      -0.02     1.65     16
  27       H     0.09     1.87     8.14      -2.39      -0.02     1.85     16
  28       H     0.04     1.31     8.14      -2.39      -0.02     1.29     16
  29       H     0.08     2.50     7.58      -2.39      -0.02     2.48     16
  30       H     0.08     1.86     8.14      -2.38      -0.02     1.84     16
  31       H     0.08     2.02     8.14      -2.39      -0.02     2.00     16
  32       H     0.41     8.93     8.14     -92.71      -0.75     8.17     16
  33       H     0.10     1.92     8.14      -2.39      -0.02     1.90     16
  34       H     0.15     1.26     8.14      -2.39      -0.02     1.24     16
  35       H     0.11     2.42     7.95      -2.39      -0.02     2.40     16
  36       H     0.33    13.72     9.30     -74.06      -0.69    13.03     16
  37       H     0.18     0.98     8.06      -2.91      -0.02     0.96     16
  38       H     0.22    -2.79     8.06      -2.91      -0.02    -2.81     16
  39       H     0.21    -3.07     8.06      -2.91      -0.02    -3.10     16
  40       H     0.21    -1.43     8.06      -2.91      -0.02    -1.45     16
  41       H     0.41    11.59     8.09     -92.71      -0.75    10.84     16
 Total:         -1.00  -120.61   380.68                -11.49  -132.10