REMARK  Name = BDB054919
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.851   0.439  -0.525  0.00  0.00    +0.110 A 
ATOM      2  S   LIG    1        0.276  -0.435  -1.488  0.00  0.00    -0.062 S 
ATOM      3  C   LIG    1        1.529   0.618  -0.999  0.00  0.00    +0.106 A 
ATOM      4  C   LIG    1        1.035   1.611  -0.173  0.00  0.00    +0.164 A 
ATOM      5  N   LIG    1       -0.329   1.464   0.121  0.00  0.00    -0.234 NA
ENDROOT
BRANCH   3   6
ATOM      6  C   LIG    1        2.867   0.427  -1.507  0.00  0.00    +0.255 C 
ATOM      7  N   LIG    1        3.872   0.132  -0.582  0.00  0.00    -0.297 N 
ATOM      8  C   LIG    1        3.637  -0.326   0.793  0.00  0.00    +0.108 C 
ATOM      9  C   LIG    1        4.620  -1.422   1.192  0.00  0.00    +0.019 C 
ATOM     10  C   LIG    1        6.073  -0.958   1.081  0.00  0.00    +0.003 C 
ATOM     11  C   LIG    1        6.268   0.152   0.047  0.00  0.00    +0.019 C 
ATOM     12  C   LIG    1        5.246   0.065  -1.079  0.00  0.00    +0.108 C 
ATOM     13  O   LIG    1        3.113   0.534  -2.707  0.00  0.00    -0.269 OA
ENDBRANCH   3   6
BRANCH   1  17
ATOM     14  C   LIG    1       -5.025  -0.610  -0.153  0.00  0.00    +0.118 A 
ATOM     15  C   LIG    1       -4.430   0.335   0.682  0.00  0.00    +0.151 A 
ATOM     16  C   LIG    1       -3.074   0.674   0.549  0.00  0.00    +0.045 A 
ATOM     17  C   LIG    1       -2.274   0.052  -0.424  0.00  0.00    +0.009 A 
ATOM     18  C   LIG    1       -2.879  -0.910  -1.252  0.00  0.00    +0.012 A 
ATOM     19  C   LIG    1       -4.237  -1.241  -1.121  0.00  0.00    +0.030 A 
BRANCH  14  21
ATOM     20  C   LIG    1       -7.291  -1.419  -1.668  0.00  0.00    +0.200 C 
ATOM     21  S   LIG    1       -6.756  -0.971  -0.039  0.00  0.00    -0.004 S 
ATOM     22  O   LIG    1       -7.425   0.277   0.267  0.00  0.00    -0.170 OA
ATOM     23  O   LIG    1       -6.873  -2.141   0.804  0.00  0.00    -0.170 OA
ENDBRANCH  14  21
BRANCH  15  24
ATOM     24  N   LIG    1       -5.156   0.962   1.771  0.00  0.00    +0.058 N 
ATOM     25  O   LIG    1       -5.546   0.221   2.680  0.00  0.00    -0.126 OA
ATOM     26  O   LIG    1       -5.253   2.195   1.738  0.00  0.00    -0.126 OA
ENDBRANCH  15  24
ENDBRANCH   1  17
BRANCH   4  27
ATOM     27  C   LIG    1        1.818   2.760   0.392  0.00  0.00    +0.435 C 
ATOM     28  F   LIG    1        2.299   2.470   1.630  0.00  0.00    -0.164 F 
ATOM     29  F   LIG    1        2.890   3.087  -0.374  0.00  0.00    -0.164 F 
ATOM     30  F   LIG    1        1.071   3.887   0.514  0.00  0.00    -0.164 F 
ENDBRANCH   4  27
TORSDOF 5