REAL300032971899.mol2 45                                                        
   1       C    -0.15    -2.87     9.48      71.98       0.68    -2.19     16
   2       C     0.15     2.96     2.58      44.99       0.12     3.08     16
   3       H     0.07     1.71     7.58      -2.39      -0.02     1.69     16
   4       C    -0.12    -2.01     4.87      30.59       0.15    -1.86     16
   5       C     0.12     3.23     5.56      86.38       0.48     3.71     16
   6       N    -0.70   -23.16     5.55    -466.30      -2.59   -25.75     16
   7       C     0.60    28.88     7.81      86.69       0.68    29.56     16
   8       O    -0.56   -31.94    15.72      13.48       0.21   -31.73     16
   9       C    -0.08    -4.39     6.69      41.98       0.28    -4.11     16
  10       N    -0.47   -19.83    10.83     -77.93      -0.84   -20.68     16
  11       S     0.51    20.85    24.20     -56.49      -1.37    19.48     16
  12       N    -0.64   -36.35    12.18    -177.23      -2.16   -38.51     16
  13       C     0.36    22.42     8.19      85.12       0.70    23.12     16
  14       O    -0.73   -55.24    17.64     -73.66      -1.30   -56.54     16
  15       N    -0.72   -13.82     4.53    -442.53      -2.00   -15.82     16
  16       C     0.51    13.05     7.68      87.66       0.67    13.72     16
  17       O    -0.58   -21.25    15.09      10.68       0.16   -21.08     16
  18       C    -0.15    -2.68     5.39      29.85       0.16    -2.52     16
  19       C     0.11     2.63     3.12      29.79       0.09     2.72     16
  20       O    -0.46   -16.87    13.93    -121.96      -1.70   -18.57     16
  21       O    -0.77   -32.52    18.54    -128.58      -2.38   -34.90     16
  22       C     0.26     4.41    10.28      22.77       0.23     4.65     16
  23       C    -0.12    -0.64    10.09      22.43       0.23    -0.42     16
  24       C    -0.04     0.22    10.04      22.27       0.22     0.44     16
  25       C    -0.07     0.42    10.04      22.34       0.22     0.64     16
  26       C    -0.07    -0.03    10.04      22.24       0.22     0.19     16
  27       C    -0.08    -0.95     5.57     -19.69      -0.11    -1.06     16
  28       H     0.08     1.27     8.14      -2.39      -0.02     1.25     16
  29       H     0.03     0.84     8.14      -2.38      -0.02     0.82     16
  30       H     0.08     1.13     8.14      -2.39      -0.02     1.11     16
  31       H     0.10     1.27     8.14      -2.38      -0.02     1.25     16
  32       H     0.10     1.51     8.14      -2.39      -0.02     1.49     16
  33       H     0.05     1.49     8.14      -2.38      -0.02     1.47     16
  34       H     0.07     1.78     7.75      -2.39      -0.02     1.76     16
  35       H     0.42    11.44     7.96     -92.71      -0.74    10.71     16
  36       H     0.42     5.31     8.60     -92.71      -0.80     4.51     16
  37       H     0.14     1.20     8.14      -2.38      -0.02     1.18     16
  38       H     0.11     1.70     8.14      -2.39      -0.02     1.68     16
  39       H     0.10     2.41     7.95      -2.39      -0.02     2.39     16
  40       H     0.33    13.23     9.30     -74.05      -0.69    12.55     16
  41       H     0.18     0.80     8.06      -2.91      -0.02     0.77     16
  42       H     0.22    -2.87     8.06      -2.91      -0.02    -2.90     16
  43       H     0.21    -2.82     8.06      -2.91      -0.02    -2.84     16
  44       H     0.20    -0.90     8.06      -2.91      -0.02    -0.92     16
 Total:         -1.00  -124.98   402.13                -11.47  -136.45