REAL300031112635.mol2 42                                                        
   1       C    -0.16    -3.48     9.48      71.98       0.68    -2.80     16
   2       C     0.12     3.07     2.88      44.99       0.13     3.20     16
   3       C     0.12     1.72     5.04      86.38       0.44     2.15     16
   4       N    -0.59    -8.50     2.73    -850.17      -2.32   -10.82     16
   5       C     0.05     0.22     7.54     127.77       0.96     1.19     16
   6       C     0.55    11.72     7.32      86.79       0.64    12.36     16
   7       O    -0.56   -17.87    16.57      -3.87      -0.06   -17.94     16
   8       C    -0.07    -1.06     5.15     -20.09      -0.10    -1.17     16
   9       C    -0.07    -0.34     7.62      22.59       0.17    -0.17     16
  10       C    -0.01     0.03    10.02      22.21       0.22     0.25     16
  11       C    -0.08    -0.45     6.31     -19.60      -0.12    -0.57     16
  12       C     0.28     5.85    10.26      22.74       0.23     6.08     16
  13       C    -0.09    -1.88     9.69      22.70       0.22    -1.66     16
  14       O    -1.00   -56.83    18.54    -128.57      -2.38   -59.21     16
  15       O    -0.41   -10.78    15.05    -128.57      -1.93   -12.71     16
  16       C     0.08     0.26     7.74      71.19       0.55     0.81     16
  17       N    -0.69   -19.03     4.42    -445.74      -1.97   -21.00     16
  18       C     0.60    26.14     7.77      86.69       0.67    26.81     16
  19       O    -0.56   -31.14    15.38      13.48       0.21   -30.94     16
  20       C    -0.08    -3.78     6.69      41.98       0.28    -3.50     16
  21       N    -0.46   -15.63    10.83     -77.89      -0.84   -16.47     16
  22       S     0.52    17.64    24.20     -56.49      -1.37    16.27     16
  23       N    -0.65   -33.57    12.18    -177.22      -2.16   -35.72     16
  24       C     0.35    20.73     8.19      85.12       0.70    21.42     16
  25       O    -0.74   -53.94    17.64     -73.66      -1.30   -55.24     16
  26       H     0.09     1.41     8.14      -2.39      -0.02     1.39     16
  27       H     0.08     1.56     8.14      -2.39      -0.02     1.54     16
  28       H     0.03     0.91     8.14      -2.39      -0.02     0.89     16
  29       H     0.05     1.73     7.58      -2.39      -0.02     1.71     16
  30       H     0.10     1.64     7.49      -2.39      -0.02     1.62     16
  31       H     0.14     0.81     7.86      -2.39      -0.02     0.80     16
  32       H     0.07     0.45     6.43      -2.39      -0.02     0.43     16
  33       H     0.10     0.00     5.99      -2.39      -0.01    -0.02     16
  34       H     0.11     0.01     7.83      -2.38      -0.02     0.00     16
  35       H     0.19     0.45     5.51      -2.91      -0.02     0.43     16
  36       H     0.25    -3.50     8.06      -2.92      -0.02    -3.53     16
  37       H     0.15     4.08     8.06      -2.91      -0.02     4.06     16
  38       H     0.28    15.30     9.30     -74.05      -0.69    14.61     16
  39       H     0.25    -2.03     8.14      -2.38      -0.02    -2.05     16
  40       H     0.24    -1.44     8.14      -2.39      -0.02    -1.46     16
  41       H     0.42     8.28     6.67     -92.70      -0.62     7.66     16
 Total:         -1.00  -141.25   370.73                -10.03  -151.28