REAL300032532146.mol2 45                                                        
   1       C    -0.15    -3.76     9.59      71.98       0.69    -3.07     16
   2       C     0.11     3.17     5.67      86.38       0.49     3.66     16
   3       N    -0.60   -21.74     2.48    -825.61      -2.05   -23.78     16
   4       C     0.12     3.23     5.46      86.38       0.47     3.70     16
   5       C     0.11     3.54     6.00      86.38       0.52     4.06     16
   6       N    -0.71   -16.64     5.56    -463.06      -2.57   -19.21     16
   7       C     0.51    14.41     7.71      87.66       0.68    15.09     16
   8       O    -0.59   -24.64    15.42      10.68       0.16   -24.48     16
   9       C    -0.14    -2.42     5.39      29.85       0.16    -2.26     16
  10       C     0.11     2.53     3.12      29.79       0.09     2.62     16
  11       O    -0.46   -17.63    13.93    -121.96      -1.70   -19.33     16
  12       O    -0.78   -33.72    18.54    -128.58      -2.38   -36.11     16
  13       C     0.26     4.22    10.28      22.77       0.23     4.46     16
  14       C    -0.12    -0.52    10.09      22.43       0.23    -0.30     16
  15       C    -0.04     0.31    10.04      22.27       0.22     0.53     16
  16       C    -0.07     0.61    10.04      22.34       0.22     0.83     16
  17       C    -0.06     0.16    10.04      22.24       0.22     0.39     16
  18       C    -0.08    -0.80     5.56     -19.69      -0.11    -0.91     16
  19       C     0.60    30.51     7.62      86.69       0.66    31.17     16
  20       O    -0.55   -33.05    15.37      13.33       0.20   -32.85     16
  21       C    -0.09    -4.80     6.37      41.98       0.27    -4.53     16
  22       N    -0.44   -19.40     5.60     -77.89      -0.44   -19.83     16
  23       S     0.49    21.01    24.20     -56.49      -1.37    19.64     16
  24       N    -0.64   -38.00    12.18    -177.21      -2.16   -40.16     16
  25       C     0.36    23.44     8.18      85.12       0.70    24.14     16
  26       O    -0.73   -57.60    17.65     -73.91      -1.30   -58.90     16
  27       H     0.03     1.16     6.39      -2.39      -0.02     1.14     16
  28       H     0.08     1.76     8.14      -2.39      -0.02     1.74     16
  29       H     0.06     1.40     8.14      -2.38      -0.02     1.38     16
  30       H     0.08     2.68     5.68      -2.39      -0.01     2.67     16
  31       H     0.10     2.30     8.04      -2.38      -0.02     2.28     16
  32       H     0.13     2.30     8.07      -2.39      -0.02     2.28     16
  33       H     0.08     2.42     7.50      -2.39      -0.02     2.40     16
  34       H     0.03     1.12     8.14      -2.39      -0.02     1.10     16
  35       H     0.06     1.97     8.14      -2.39      -0.02     1.95     16
  36       H     0.42     5.69     8.47     -92.70      -0.79     4.90     16
  37       H     0.12     1.61     8.14      -2.38      -0.02     1.59     16
  38       H     0.15     0.82     8.14      -2.39      -0.02     0.80     16
  39       H     0.10     2.42     7.95      -2.39      -0.02     2.40     16
  40       H     0.33    13.75     9.30     -74.06      -0.69    13.06     16
  41       H     0.18     0.69     8.06      -2.91      -0.02     0.67     16
  42       H     0.22    -3.28     8.06      -2.91      -0.02    -3.31     16
  43       H     0.21    -3.65     8.06      -2.91      -0.02    -3.67     16
  44       H     0.21    -1.83     8.06      -2.91      -0.02    -1.86     16
 Total:         -1.00  -134.27   394.62                 -9.64  -143.90