REMARK  Name = BDB029756
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.363   0.048  -0.260  0.00  0.00    -0.228 N 
ATOM      2  H   LIG    1        0.097  -0.187   0.701  0.00  0.00    +0.171 HD
ATOM      3  C   LIG    1        1.682  -0.040  -0.672  0.00  0.00    +0.262 C 
ATOM      4  O   LIG    1        1.973  -0.110  -1.864  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        2.738  -0.057   0.375  0.00  0.00    +0.075 A 
ATOM      6  C   LIG    1        2.445  -0.031   1.738  0.00  0.00    +0.154 A 
ATOM      7  F   LIG    1        1.170   0.008   2.158  0.00  0.00    -0.203 F 
ATOM      8  C   LIG    1        3.474  -0.049   2.679  0.00  0.00    +0.077 A 
ATOM      9 CL   LIG    1        3.112  -0.011   4.364  0.00  0.00    -0.081 Cl
ATOM     10  C   LIG    1        4.808  -0.095   2.272  0.00  0.00    +0.033 A 
ATOM     11  C   LIG    1        5.128  -0.123   0.909  0.00  0.00    +0.004 A 
ATOM     12  C   LIG    1        4.082  -0.102  -0.030  0.00  0.00    +0.026 A 
BRANCH  11  13
ATOM     13  C   LIG    1        6.505  -0.168   0.441  0.00  0.00    +0.089 A 
ATOM     14  N   LIG    1        6.846  -0.032  -0.886  0.00  0.00    -0.236 NA
ATOM     15  C   LIG    1        8.155  -0.130  -0.930  0.00  0.00    +0.199 A 
ATOM     16  N   LIG    1        8.676  -0.324   0.315  0.00  0.00    -0.339 N 
ATOM     17  C   LIG    1       10.075  -0.475   0.625  0.00  0.00    +0.150 C 
ATOM     18  C   LIG    1        7.639  -0.351   1.205  0.00  0.00    +0.115 A 
ENDBRANCH  11  13
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  N   LIG    1       -0.688  -0.288  -1.325  0.00  0.00    -0.112 NA
ATOM     20  H   LIG    1       -0.223  -0.422  -2.239  0.00  0.00    +0.171 HD
BRANCH  19  21
ATOM     21  S   LIG    1       -1.613  -1.673  -0.956  0.00  0.00    +0.045 S 
ATOM     22  O   LIG    1       -1.060  -2.750  -1.747  0.00  0.00    -0.157 OA
ATOM     23  O   LIG    1       -1.696  -1.762   0.487  0.00  0.00    -0.157 OA
BRANCH  21  24
ATOM     24  C   LIG    1       -3.209  -1.233  -1.634  0.00  0.00    +0.191 C 
BRANCH  24  29
ATOM     25  C   LIG    1       -8.491   1.126   0.650  0.00  0.00    +0.109 C 
ATOM     26  C   LIG    1       -7.666   0.313  -0.315  0.00  0.00    +0.212 C 
ATOM     27  N   LIG    1       -6.313   0.615  -0.403  0.00  0.00    -0.301 N 
ATOM     28  C   LIG    1       -5.473  -0.211  -1.267  0.00  0.00    +0.113 C 
ATOM     29  C   LIG    1       -4.023  -0.265  -0.771  0.00  0.00    +0.029 C 
ATOM     30  C   LIG    1       -3.420   1.150  -0.721  0.00  0.00    +0.008 C 
ATOM     31  C   LIG    1       -4.457   2.244  -0.456  0.00  0.00    +0.019 C 
ATOM     32  C   LIG    1       -5.672   1.725   0.302  0.00  0.00    +0.108 C 
ATOM     33  O   LIG    1       -8.193  -0.572  -0.989  0.00  0.00    -0.276 OA
ENDBRANCH  24  29
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   1  19
TORSDOF 6