REMARK  Name = BDB029906
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.729  -0.969   1.303  0.00  0.00    -0.228 N 
ATOM      2  H   LIG    1       -0.536  -0.068   1.749  0.00  0.00    +0.171 HD
ATOM      3  C   LIG    1       -1.913  -1.184   0.618  0.00  0.00    +0.262 C 
ATOM      4  O   LIG    1       -2.018  -2.096  -0.200  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -3.052  -0.268   0.893  0.00  0.00    +0.075 A 
ATOM      6  C   LIG    1       -2.953   0.812   1.768  0.00  0.00    +0.154 A 
ATOM      7  F   LIG    1       -1.796   1.068   2.402  0.00  0.00    -0.203 F 
ATOM      8  C   LIG    1       -4.052   1.641   1.990  0.00  0.00    +0.077 A 
ATOM      9 CL   LIG    1       -3.930   2.974   3.075  0.00  0.00    -0.081 Cl
ATOM     10  C   LIG    1       -5.264   1.403   1.340  0.00  0.00    +0.033 A 
ATOM     11  C   LIG    1       -5.388   0.325   0.456  0.00  0.00    +0.004 A 
ATOM     12  C   LIG    1       -4.274  -0.505   0.242  0.00  0.00    +0.026 A 
BRANCH  11  13
ATOM     13  C   LIG    1       -6.633   0.038  -0.240  0.00  0.00    +0.089 A 
ATOM     14  N   LIG    1       -6.830  -1.109  -0.975  0.00  0.00    -0.236 NA
ATOM     15  C   LIG    1       -8.049  -1.020  -1.456  0.00  0.00    +0.199 A 
ATOM     16  N   LIG    1       -8.651   0.138  -1.063  0.00  0.00    -0.339 N 
ATOM     17  C   LIG    1       -9.984   0.553  -1.417  0.00  0.00    +0.150 C 
ATOM     18  C   LIG    1       -7.763   0.829  -0.285  0.00  0.00    +0.115 A 
ENDBRANCH  11  13
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  N   LIG    1        0.501  -1.696   0.738  0.00  0.00    -0.112 NA
ATOM     20  H   LIG    1        0.197  -2.353  -0.002  0.00  0.00    +0.171 HD
BRANCH  19  21
ATOM     21  S   LIG    1        1.683  -0.635   0.102  0.00  0.00    +0.045 S 
ATOM     22  O   LIG    1        1.616   0.579   0.886  0.00  0.00    -0.157 OA
ATOM     23  O   LIG    1        1.514  -0.645  -1.331  0.00  0.00    -0.157 OA
BRANCH  21  24
ATOM     24  C   LIG    1        3.159  -1.539   0.523  0.00  0.00    +0.192 C 
BRANCH  24  27
ATOM     25  N   LIG    1        5.416   0.867  -0.695  0.00  0.00    -0.180 NA
ATOM     26  C   LIG    1        4.692  -0.285  -1.297  0.00  0.00    +0.115 C 
ATOM     27  C   LIG    1        4.452  -0.853   0.126  0.00  0.00    +0.043 C 
ATOM     28  C   LIG    1        4.807   0.569   0.628  0.00  0.00    +0.115 C 
BRANCH  25  29
ATOM     29  S   LIG    1        6.978   1.385  -1.017  0.00  0.00    +0.032 S 
ATOM     30  O   LIG    1        7.257   2.502  -0.141  0.00  0.00    -0.158 OA
ATOM     31  O   LIG    1        7.117   1.491  -2.454  0.00  0.00    -0.158 OA
BRANCH  29  33
ATOM     32  C   LIG    1        9.439   0.245  -0.667  0.00  0.00    +0.029 C 
ATOM     33  C   LIG    1        7.958  -0.010  -0.467  0.00  0.00    +0.182 C 
ENDBRANCH  29  33
ENDBRANCH  25  29
ENDBRANCH  24  27
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   1  19
TORSDOF 8