REMARK  Name = BDB049212
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.247   2.119  -0.396  0.00  0.00    +0.064 C 
ATOM      2  C   LIG    1       -1.401   0.885  -0.825  0.00  0.00    +0.036 C 
ATOM      3  C   LIG    1       -2.244  -0.294  -0.321  0.00  0.00    +0.014 C 
ATOM      4  C   LIG    1       -3.666   0.090  -0.724  0.00  0.00    -0.001 C 
ATOM      5  C   LIG    1       -3.709   1.615  -0.523  0.00  0.00    +0.023 C 
ENDROOT
BRANCH   4   6
ATOM      6  C   LIG    1       -4.769  -0.656   0.050  0.00  0.00    +0.026 C 
ATOM      7  C   LIG    1       -4.813  -2.130  -0.254  0.00  0.00    -0.006 A 
ATOM      8  C   LIG    1       -5.826  -2.430  -1.173  0.00  0.00    -0.041 A 
ATOM      9  C   LIG    1       -6.027  -3.726  -1.623  0.00  0.00    +0.004 A 
ATOM     10  C   LIG    1       -5.210  -4.742  -1.117  0.00  0.00    +0.003 A 
ATOM     11  C   LIG    1       -4.210  -4.450  -0.177  0.00  0.00    +0.038 A 
ATOM     12  C   LIG    1       -6.569  -1.194  -1.567  0.00  0.00    +0.036 C 
ATOM     13  C   LIG    1       -4.016  -3.139   0.253  0.00  0.00    +0.127 A 
ATOM     14  F   LIG    1       -3.065  -2.869   1.155  0.00  0.00    -0.205 F 
ATOM     15  C   LIG    1       -6.194  -0.254  -0.411  0.00  0.00    +0.013 C 
ENDBRANCH   4   6
BRANCH   2  16
ATOM     16  C   LIG    1        0.017   0.783  -0.296  0.00  0.00    -0.043 A 
ATOM     17  C   LIG    1        0.335   0.985   1.051  0.00  0.00    +0.006 A 
ATOM     18  C   LIG    1        1.657   0.869   1.498  0.00  0.00    +0.023 A 
ATOM     19  C   LIG    1        2.707   0.546   0.625  0.00  0.00    +0.030 A 
ATOM     20  C   LIG    1        2.378   0.332  -0.717  0.00  0.00    +0.023 A 
ATOM     21  C   LIG    1        1.057   0.443  -1.171  0.00  0.00    +0.006 A 
BRANCH  19  22
ATOM     22  N   LIG    1        4.008   0.435   1.137  0.00  0.00    -0.327 N 
ATOM     23  C   LIG    1        5.155   0.672   0.236  0.00  0.00    +0.122 C 
ATOM     24  C   LIG    1        5.901  -0.625  -0.117  0.00  0.00    +0.128 C 
ATOM     25  N   LIG    1        6.395  -1.330   1.103  0.00  0.00    -0.178 NA
ATOM     26  C   LIG    1        5.628  -1.040   2.349  0.00  0.00    +0.128 C 
ATOM     27  C   LIG    1        4.150  -0.739   2.039  0.00  0.00    +0.122 C 
BRANCH  25  28
ATOM     28  S   LIG    1        8.044  -1.621   1.252  0.00  0.00    +0.029 S 
ATOM     29  O   LIG    1        8.534  -2.067  -0.035  0.00  0.00    -0.158 OA
ATOM     30  O   LIG    1        8.251  -2.405   2.450  0.00  0.00    -0.158 OA
ATOM     31  C   LIG    1        8.708   0.008   1.547  0.00  0.00    +0.215 C 
ENDBRANCH  25  28
ENDBRANCH  19  22
ENDBRANCH   2  16
BRANCH   1  33
ATOM     32  C   LIG    1       -2.819   4.479  -0.560  0.00  0.00    +0.104 C 
ATOM     33  N   LIG    1       -2.059   3.375  -1.161  0.00  0.00    -0.305 NA
ATOM     34  C   LIG    1       -0.653   3.772  -1.268  0.00  0.00    +0.104 C 
ENDBRANCH   1  33
TORSDOF 5