REMARK  Name = BDB037280
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.855   0.633  -0.482  0.00  0.00    +0.192 A 
ATOM      2  C   LIG    1       -0.498   0.218  -0.394  0.00  0.00    +0.106 A 
ATOM      3  C   LIG    1       -1.206   1.399  -0.360  0.00  0.00    +0.173 A 
ATOM      4  C   LIG    1       -2.591   1.477  -0.289  0.00  0.00    +0.055 A 
ATOM      5  C   LIG    1       -3.306   0.259  -0.238  0.00  0.00    -0.016 A 
ATOM      6  C   LIG    1       -2.611  -0.980  -0.254  0.00  0.00    +0.000 A 
ATOM      7  C   LIG    1       -3.357  -2.294  -0.205  0.00  0.00    +0.042 C 
ATOM      8  C   LIG    1       -2.431  -3.473   0.058  0.00  0.00    +0.046 C 
ATOM      9  C   LIG    1       -1.187  -3.315  -0.790  0.00  0.00    +0.229 C 
ATOM     10  O   LIG    1       -0.454  -2.153  -0.398  0.00  0.00    -0.491 OA
ATOM     11  O   LIG    1       -0.339   2.445  -0.406  0.00  0.00    -0.353 OA
ATOM     12  C   LIG    1       -1.198  -1.000  -0.356  0.00  0.00    +0.138 A 
ATOM     13  N   LIG    1        0.960   1.964  -0.467  0.00  0.00    -0.060 NA
ENDROOT
BRANCH   1  14
ATOM     14  N   LIG    1        1.938  -0.252  -0.499  0.00  0.00    -0.196 N 
ATOM     15  H   LIG    1        1.633  -1.226  -0.444  0.00  0.00    +0.175 HD
BRANCH  14  16
ATOM     16  S   LIG    1        3.087  -0.147  -1.728  0.00  0.00    +0.077 S 
ATOM     17  O   LIG    1        3.045  -1.458  -2.353  0.00  0.00    -0.150 OA
ATOM     18  O   LIG    1        2.945   1.040  -2.538  0.00  0.00    -0.150 OA
BRANCH  16  20
ATOM     19  C   LIG    1        4.931   1.067  -0.046  0.00  0.00    +0.147 A 
ATOM     20  C   LIG    1        4.621  -0.052  -0.833  0.00  0.00    +0.153 A 
ATOM     21  C   LIG    1        5.525  -1.117  -0.956  0.00  0.00    +0.070 A 
ATOM     22  C   LIG    1        6.734  -1.060  -0.281  0.00  0.00    +0.125 A 
ATOM     23  F   LIG    1        7.601  -2.075  -0.391  0.00  0.00    -0.205 F 
ATOM     24  C   LIG    1        7.060   0.033   0.509  0.00  0.00    +0.042 A 
ATOM     25  C   LIG    1        6.160   1.096   0.627  0.00  0.00    +0.050 A 
BRANCH  19  27
ATOM     26  C   LIG    1        4.345   3.270   0.685  0.00  0.00    +0.277 C 
ATOM     27  O   LIG    1        4.000   2.058   0.029  0.00  0.00    -0.493 OA
ENDBRANCH  19  27
ENDBRANCH  16  20
ENDBRANCH  14  16
ENDBRANCH   1  14
BRANCH   5  28
ATOM     28  C   LIG    1       -4.821   0.351  -0.172  0.00  0.00    +0.179 C 
BRANCH  28  29
ATOM     29  N   LIG    1       -5.274   0.862   1.116  0.00  0.00    -0.267 N 
ATOM     30  N   LIG    1       -5.682   2.145   1.226  0.00  0.00    -0.179 NA
ATOM     31  C   LIG    1       -6.033   2.257   2.509  0.00  0.00    +0.134 A 
ATOM     32  C   LIG    1       -5.868   1.054   3.217  0.00  0.00    +0.041 A 
ATOM     33  C   LIG    1       -5.383   0.165   2.288  0.00  0.00    +0.108 A 
ENDBRANCH  28  29
ENDBRANCH   5  28
TORSDOF 6