REMARK  Name = BDB047846
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.033   0.463  -0.442  0.00  0.00    +0.142 A 
ATOM      2  N   LIG    1       -1.310   0.956  -0.175  0.00  0.00    -0.217 N 
ATOM      3  N   LIG    1       -2.254   0.030  -0.512  0.00  0.00    -0.164 NA
ATOM      4  C   LIG    1       -1.573  -1.038  -0.932  0.00  0.00    +0.102 A 
ATOM      5  C   LIG    1       -0.188  -0.817  -0.919  0.00  0.00    +0.075 A 
ENDROOT
BRANCH   2   6
ATOM      6  C   LIG    1       -1.736   2.224   0.334  0.00  0.00    +0.068 A 
ATOM      7  C   LIG    1       -3.119   2.503   0.377  0.00  0.00    +0.030 A 
ATOM      8  C   LIG    1       -3.588   3.728   0.858  0.00  0.00    +0.040 A 
ATOM      9  C   LIG    1       -2.682   4.678   1.304  0.00  0.00    +0.124 A 
ATOM     10  F   LIG    1       -3.128   5.853   1.767  0.00  0.00    -0.205 F 
ATOM     11  C   LIG    1       -1.318   4.422   1.281  0.00  0.00    +0.040 A 
ATOM     12  C   LIG    1       -0.842   3.197   0.798  0.00  0.00    +0.030 A 
ENDBRANCH   2   6
BRANCH   4  13
ATOM     13  C   LIG    1       -2.298  -2.353  -1.389  0.00  0.00    +0.039 A 
ATOM     14  S   LIG    1       -1.494  -3.752  -1.946  0.00  0.00    -0.095 S 
ATOM     15  C   LIG    1       -2.973  -4.580  -2.187  0.00  0.00    +0.046 A 
ATOM     16  C   LIG    1       -4.060  -3.803  -1.849  0.00  0.00    +0.008 A 
ATOM     17  C   LIG    1       -3.668  -2.513  -1.386  0.00  0.00    +0.018 A 
ENDBRANCH   4  13
BRANCH   1  18
ATOM     18  N   LIG    1        1.300   1.078  -0.337  0.00  0.00    -0.199 N 
ATOM     19  H   LIG    1        1.391   2.045  -0.653  0.00  0.00    +0.175 HD
BRANCH  18  21
ATOM     20  O   LIG    1        2.778   2.103   1.413  0.00  0.00    -0.150 OA
ATOM     21  S   LIG    1        2.073   0.864   1.161  0.00  0.00    +0.074 S 
ATOM     22  O   LIG    1        1.139   0.325   2.124  0.00  0.00    -0.150 OA
BRANCH  21  23
ATOM     23  C   LIG    1        3.269  -0.380   0.766  0.00  0.00    +0.111 A 
ATOM     24  C   LIG    1        4.495  -0.003   0.216  0.00  0.00    +0.067 A 
ATOM     25  C   LIG    1        5.428  -0.990  -0.073  0.00  0.00    +0.125 A 
ATOM     26  F   LIG    1        6.606  -0.645  -0.608  0.00  0.00    -0.205 F 
ATOM     27  C   LIG    1        5.162  -2.333   0.184  0.00  0.00    +0.038 A 
ATOM     28  C   LIG    1        3.940  -2.702   0.747  0.00  0.00    +0.005 A 
ATOM     29  C   LIG    1        2.989  -1.724   1.044  0.00  0.00    +0.029 A 
ENDBRANCH  21  23
ENDBRANCH  18  21
ENDBRANCH   1  18
TORSDOF 5