REAL300031614912.mol2 40                                                        
   1       O    -0.56   -30.17    15.15      13.41       0.20   -29.96     16
   2       C     0.60    26.22     7.67      86.69       0.66    26.89     16
   3       C    -0.08    -3.57     6.58      41.98       0.28    -3.29     16
   4       N    -0.45   -14.95     7.31     -77.90      -0.57   -15.52     16
   5       S     0.52    16.94    24.20     -56.49      -1.37    15.57     16
   6       N    -0.64   -32.95    12.18    -177.21      -2.16   -35.10     16
   7       C     0.35    20.66     8.19      85.12       0.70    21.36     16
   8       O    -0.74   -53.34    17.64     -73.80      -1.30   -54.64     16
   9       N    -0.60   -17.76     2.95    -821.80      -2.42   -20.18     16
  10       C     0.10     2.51     6.60      86.41       0.57     3.08     16
  11       C     0.11     2.12     6.59      86.41       0.57     2.69     16
  12       N    -0.59    -8.71     2.95    -821.40      -2.42   -11.13     16
  13       C     0.56     9.57     7.46      86.79       0.65    10.22     16
  14       O    -0.56   -15.22    16.15      -3.89      -0.06   -15.28     16
  15       C    -0.07    -0.68     5.53     -20.09      -0.11    -0.79     16
  16       C    -0.08     0.26     7.43      22.59       0.17     0.43     16
  17       C    -0.01     0.06    10.02      22.21       0.22     0.28     16
  18       C    -0.08    -0.02     6.31     -19.60      -0.12    -0.15     16
  19       C     0.28     4.88    10.26      22.74       0.23     5.11     16
  20       C    -0.09    -1.57     9.64      22.70       0.22    -1.36     16
  21       O    -1.01   -56.53    18.54    -128.57      -2.38   -58.91     16
  22       O    -0.41    -9.88    15.05    -128.57      -1.93   -11.81     16
  23       C     0.08    -0.05     7.74      71.19       0.55     0.50     16
  24       C     0.06     0.55     5.03      86.42       0.43     0.98     16
  25       C     0.04     0.82     6.34      86.42       0.55     1.37     16
  26       H     0.09     2.66     6.99      -2.38      -0.02     2.64     16
  27       H     0.08     1.87     8.14      -2.38      -0.02     1.85     16
  28       H     0.11     2.14     6.99      -2.38      -0.02     2.12     16
  29       H     0.09     1.65     8.14      -2.39      -0.02     1.63     16
  30       H     0.22    -2.03     5.30      -2.91      -0.02    -2.05     16
  31       H     0.26    -5.97     8.06      -2.91      -0.02    -6.00     16
  32       H     0.15     3.68     7.95      -2.91      -0.02     3.66     16
  33       H     0.28    15.02     9.30     -74.06      -0.69    14.33     16
  34       H     0.25    -2.72     8.14      -2.39      -0.02    -2.74     16
  35       H     0.25    -2.74     8.14      -2.38      -0.02    -2.76     16
  36       H     0.11     0.66     8.14      -2.38      -0.02     0.64     16
  37       H     0.16    -0.16     3.57      -3.59      -0.01    -0.17     16
  38       H     0.17     3.44     3.63     -83.06      -0.30     3.14     16
  39       H     0.07     1.29     8.14      -2.39      -0.02     1.27     16
 Total:         -1.00  -142.00   344.16                -10.07  -152.06