REMARK  Name = BDB029779
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.146  -0.367   0.416  0.00  0.00    +0.262 C 
ATOM      2  N   LIG    1        1.134  -0.068  -0.017  0.00  0.00    -0.228 N 
ATOM      3  H   LIG    1        1.287   0.515  -0.845  0.00  0.00    +0.171 HD
ATOM      4  O   LIG    1       -0.360  -1.320   1.163  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   7
ATOM      5  C   LIG    1       -3.654   1.012   0.002  0.00  0.00    +0.004 A 
ATOM      6  C   LIG    1       -2.557   0.236   0.413  0.00  0.00    +0.026 A 
ATOM      7  C   LIG    1       -1.260   0.495  -0.060  0.00  0.00    +0.075 A 
ATOM      8  C   LIG    1       -1.067   1.546  -0.956  0.00  0.00    +0.154 A 
ATOM      9  F   LIG    1        0.160   1.816  -1.431  0.00  0.00    -0.203 F 
ATOM     10  C   LIG    1       -2.147   2.324  -1.370  0.00  0.00    +0.077 A 
ATOM     11 CL   LIG    1       -1.909   3.626  -2.475  0.00  0.00    -0.081 Cl
ATOM     12  C   LIG    1       -3.434   2.063  -0.897  0.00  0.00    +0.033 A 
BRANCH   5  18
ATOM     13  C   LIG    1       -7.197  -1.109   2.705  0.00  0.00    +0.086 C 
ATOM     14  C   LIG    1       -6.493  -0.247   1.724  0.00  0.00    +0.107 A 
ATOM     15  N   LIG    1       -7.127   0.653   0.903  0.00  0.00    -0.337 N 
ATOM     16  C   LIG    1       -8.545   0.911   0.853  0.00  0.00    +0.150 C 
ATOM     17  C   LIG    1       -6.175   1.267   0.134  0.00  0.00    +0.115 A 
ATOM     18  C   LIG    1       -4.978   0.707   0.522  0.00  0.00    +0.089 A 
ATOM     19  N   LIG    1       -5.193  -0.229   1.506  0.00  0.00    -0.233 NA
ENDBRANCH   5  18
ENDBRANCH   1   7
BRANCH   2  20
ATOM     20  N   LIG    1        2.183  -1.163   0.207  0.00  0.00    -0.112 NA
ATOM     21  H   LIG    1        1.772  -1.930   0.766  0.00  0.00    +0.171 HD
BRANCH  20  22
ATOM     22  S   LIG    1        2.825  -1.801  -1.238  0.00  0.00    +0.045 S 
ATOM     23  O   LIG    1        2.196  -3.090  -1.424  0.00  0.00    -0.157 OA
ATOM     24  O   LIG    1        2.735  -0.766  -2.246  0.00  0.00    -0.157 OA
BRANCH  22  25
ATOM     25  C   LIG    1        4.538  -2.072  -0.790  0.00  0.00    +0.190 C 
BRANCH  25  26
ATOM     26  C   LIG    1        5.389  -0.802  -0.703  0.00  0.00    +0.016 C 
ATOM     27  C   LIG    1        6.880  -1.157  -0.659  0.00  0.00    +0.033 C 
ATOM     28  C   LIG    1        7.748   0.102  -0.633  0.00  0.00    +0.160 C 
ATOM     29  O   LIG    1        7.080   1.237  -0.083  0.00  0.00    -0.380 OA
ATOM     30  C   LIG    1        6.231   0.898   1.005  0.00  0.00    +0.160 C 
ATOM     31  C   LIG    1        5.042   0.076   0.512  0.00  0.00    +0.033 C 
ENDBRANCH  25  26
ENDBRANCH  22  25
ENDBRANCH  20  22
ENDBRANCH   2  20
TORSDOF 6