REAL300032313126.mol2 45                                                        
   1       C    -0.14    -4.70     8.51      71.98       0.61    -4.08     16
   2       C    -0.12    -3.09     5.61      30.59       0.17    -2.92     16
   3       C     0.14     3.73     2.41      44.99       0.11     3.84     16
   4       C     0.12     2.84     5.23      86.38       0.45     3.30     16
   5       N    -0.72   -16.76     5.39    -463.07      -2.49   -19.26     16
   6       C     0.51    13.54     7.71      87.66       0.68    14.21     16
   7       O    -0.57   -20.30    15.42      10.70       0.17   -20.14     16
   8       C    -0.16    -2.88     5.39      29.85       0.16    -2.72     16
   9       C     0.12     2.60     3.12      29.79       0.09     2.70     16
  10       O    -0.46   -17.16    13.93    -121.96      -1.70   -18.86     16
  11       O    -0.78   -34.46    18.54    -128.58      -2.38   -36.84     16
  12       C     0.26     4.60    10.28      22.77       0.23     4.84     16
  13       C    -0.12    -0.79    10.09      22.43       0.23    -0.56     16
  14       C    -0.05     0.21    10.04      22.27       0.22     0.43     16
  15       C    -0.07     0.48    10.04      22.34       0.22     0.70     16
  16       C    -0.06     0.07    10.04      22.24       0.22     0.29     16
  17       C    -0.08    -0.91     5.56     -19.69      -0.11    -1.02     16
  18       N    -0.70   -23.59     4.47    -445.73      -1.99   -25.58     16
  19       C     0.61    28.21     6.38      86.69       0.55    28.76     16
  20       O    -0.53   -28.57    12.85      13.47       0.17   -28.39     16
  21       C    -0.08    -4.11     6.69      41.98       0.28    -3.83     16
  22       N    -0.48   -20.96    10.83     -77.91      -0.84   -21.80     16
  23       S     0.50    21.16    24.20     -56.49      -1.37    19.80     16
  24       N    -0.64   -36.71    12.18    -177.22      -2.16   -38.87     16
  25       C     0.36    22.42     8.19      85.12       0.70    23.12     16
  26       O    -0.73   -54.15    17.64     -73.70      -1.30   -55.45     16
  27       H     0.02     0.85     5.64      -2.39      -0.01     0.84     16
  28       H     0.05     1.67     7.84      -2.38      -0.02     1.65     16
  29       H     0.06     1.79     8.14      -2.39      -0.02     1.77     16
  30       H     0.10     1.97     8.14      -2.39      -0.02     1.95     16
  31       H     0.07     1.76     8.14      -2.39      -0.02     1.74     16
  32       H     0.09     2.58     7.58      -2.39      -0.02     2.56     16
  33       H     0.10     2.02     8.14      -2.38      -0.02     2.00     16
  34       H     0.07     1.72     8.14      -2.39      -0.02     1.70     16
  35       H     0.41     8.81     8.14     -92.71      -0.75     8.05     16
  36       H     0.10     1.95     8.14      -2.39      -0.02     1.93     16
  37       H     0.15     1.16     8.14      -2.39      -0.02     1.14     16
  38       H     0.11     2.39     7.95      -2.39      -0.02     2.37     16
  39       H     0.33    13.95     9.30     -74.06      -0.69    13.26     16
  40       H     0.18     1.07     8.06      -2.91      -0.02     1.05     16
  41       H     0.22    -2.74     8.06      -2.91      -0.02    -2.76     16
  42       H     0.21    -3.17     8.06      -2.91      -0.02    -3.19     16
  43       H     0.21    -1.62     8.06      -2.91      -0.02    -1.64     16
  44       H     0.41    12.95     8.09     -92.71      -0.75    12.20     16
 Total:         -1.00  -120.17   394.51                -11.56  -131.73