REAL300032071859.mol2 45                                                        
   1       C    -0.16    -0.77    10.24      71.98       0.74    -0.04     16
   2       C     0.09     0.99     5.93      86.38       0.51     1.51     16
   3       N    -0.61   -12.84     2.47    -821.82      -2.03   -14.88     16
   4       C     0.12     2.96     5.52      86.38       0.48     3.43     16
   5       C     0.11     4.06     6.00      86.38       0.52     4.58     16
   6       N    -0.70   -28.57     5.55    -466.30      -2.59   -31.16     16
   7       C     0.60    33.26     7.81      86.69       0.68    33.94     16
   8       O    -0.56   -36.63    15.72      13.50       0.21   -36.42     16
   9       C    -0.09    -5.01     6.69      41.98       0.28    -4.73     16
  10       N    -0.47   -21.96    10.83     -77.90      -0.84   -22.80     16
  11       S     0.53    23.19    24.20     -56.49      -1.37    21.82     16
  12       N    -0.64   -38.68    12.18    -177.23      -2.16   -40.84     16
  13       C     0.36    24.22     8.19      85.12       0.70    24.92     16
  14       O    -0.73   -59.26    17.64     -73.66      -1.30   -60.56     16
  15       C     0.51    13.48     7.55      87.66       0.66    14.14     16
  16       O    -0.58   -22.74    15.00      10.69       0.16   -22.58     16
  17       C    -0.15    -2.33     3.94      29.85       0.12    -2.21     16
  18       C     0.11     2.40     3.12      29.79       0.09     2.49     16
  19       O    -0.46   -18.64    13.93    -121.96      -1.70   -20.34     16
  20       O    -0.80   -38.71    18.54    -128.58      -2.38   -41.09     16
  21       C     0.26     4.50    10.28      22.77       0.23     4.73     16
  22       C    -0.12    -0.68    10.09      22.43       0.23    -0.46     16
  23       C    -0.04     0.31    10.04      22.26       0.22     0.54     16
  24       C    -0.07     0.70    10.04      22.34       0.22     0.92     16
  25       C    -0.06     0.28    10.04      22.24       0.22     0.51     16
  26       C    -0.08    -0.73     5.56     -19.69      -0.11    -0.84     16
  27       H     0.05     0.38     8.14      -2.38      -0.02     0.36     16
  28       H     0.09     0.09     8.14      -2.39      -0.02     0.08     16
  29       H     0.07     0.15     7.22      -2.39      -0.02     0.13     16
  30       H     0.08     0.98     8.07      -2.39      -0.02     0.96     16
  31       H     0.10     0.76     6.44      -2.38      -0.02     0.74     16
  32       H     0.12     2.10     8.07      -2.39      -0.02     2.08     16
  33       H     0.08     2.18     7.42      -2.38      -0.02     2.17     16
  34       H     0.03     1.23     8.14      -2.39      -0.02     1.21     16
  35       H     0.07     2.43     8.14      -2.38      -0.02     2.41     16
  36       H     0.42    14.33     7.96     -92.70      -0.74    13.59     16
  37       H     0.10     1.67     7.40      -2.39      -0.02     1.65     16
  38       H     0.16     0.45     7.19      -2.38      -0.02     0.43     16
  39       H     0.11     2.41     7.95      -2.38      -0.02     2.39     16
  40       H     0.32    15.71     9.30     -74.06      -0.69    15.02     16
  41       H     0.17     1.06     8.06      -2.91      -0.02     1.04     16
  42       H     0.22    -3.28     8.06      -2.91      -0.02    -3.30     16
  43       H     0.22    -4.27     8.06      -2.91      -0.02    -4.29     16
  44       H     0.21    -2.81     8.06      -2.91      -0.02    -2.83     16
 Total:         -1.00  -141.64   398.94                 -9.95  -151.58