REAL300032381159.mol2 45                                                        
   1       C    -0.15    -2.05     8.94      71.98       0.64    -1.40     16
   2       C    -0.09    -1.69     2.46     -10.79      -0.03    -1.72     16
   3       C     0.13     2.70     5.06      86.38       0.44     3.14     16
   4       N    -0.71   -10.99     5.28    -463.04      -2.45   -13.44     16
   5       C     0.51    10.86     7.71      87.66       0.68    11.54     16
   6       O    -0.59   -20.11    15.44       9.99       0.15   -19.95     16
   7       C    -0.15    -1.70     5.39      29.85       0.16    -1.54     16
   8       C     0.11     2.00     3.12      29.79       0.09     2.09     16
   9       O    -0.46   -16.08    13.97    -122.15      -1.71   -17.78     16
  10       O    -0.79   -33.76    18.54    -128.57      -2.38   -36.14     16
  11       C     0.26     3.62    10.27      22.77       0.23     3.85     16
  12       C    -0.12    -0.35    10.09      22.43       0.23    -0.12     16
  13       C    -0.05     0.41    10.04      22.27       0.22     0.63     16
  14       C    -0.07     0.81    10.04      22.34       0.22     1.03     16
  15       C    -0.06     0.39    10.04      22.24       0.22     0.61     16
  16       C    -0.08    -0.51     5.56     -19.69      -0.11    -0.62     16
  17       C     0.12     3.60     5.06      86.38       0.44     4.04     16
  18       N    -0.70   -24.44     5.28    -466.29      -2.46   -26.90     16
  19       C     0.60    30.24     7.81      86.69       0.68    30.92     16
  20       O    -0.56   -33.76    15.72      13.46       0.21   -33.55     16
  21       C    -0.09    -4.58     6.69      41.98       0.28    -4.30     16
  22       N    -0.47   -20.26    10.83     -77.93      -0.84   -21.11     16
  23       S     0.52    21.50    24.20     -56.49      -1.37    20.13     16
  24       N    -0.64   -37.29    12.18    -177.22      -2.16   -39.45     16
  25       C     0.35    23.06     8.19      85.12       0.70    23.76     16
  26       O    -0.73   -57.15    17.64     -73.79      -1.30   -58.45     16
  27       H     0.06     0.93     7.18      -2.39      -0.02     0.92     16
  28       H     0.09     0.66     7.18      -2.38      -0.02     0.64     16
  29       H     0.05     0.88     8.14      -2.39      -0.02     0.86     16
  30       H     0.10     1.56     8.14      -2.38      -0.02     1.54     16
  31       H     0.06     1.47     8.14      -2.38      -0.02     1.45     16
  32       H     0.05     1.26     8.14      -2.39      -0.02     1.24     16
  33       H     0.42     2.95     7.66     -92.71      -0.71     2.24     16
  34       H     0.16    -0.16     8.14      -2.39      -0.02    -0.18     16
  35       H     0.11     1.15     8.14      -2.39      -0.02     1.13     16
  36       H     0.11     2.02     7.93      -2.39      -0.02     2.00     16
  37       H     0.32    13.52     9.30     -74.05      -0.69    12.84     16
  38       H     0.18     0.53     8.06      -2.91      -0.02     0.51     16
  39       H     0.21    -3.56     8.06      -2.91      -0.02    -3.58     16
  40       H     0.21    -4.31     8.06      -2.91      -0.02    -4.33     16
  41       H     0.21    -2.98     8.06      -2.91      -0.02    -3.00     16
  42       H     0.06     1.94     8.14      -2.39      -0.02     1.93     16
  43       H     0.06     1.81     8.14      -2.39      -0.02     1.79     16
  44       H     0.42    12.08     7.14     -92.71      -0.66    11.42     16
 Total:         -1.00  -133.76   399.32                -11.57  -145.33