REMARK  Name = BDB030121
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.057  -0.765   0.626  0.00  0.00    -0.228 N 
ATOM      2  H   LIG    1       -0.006  -1.720   0.261  0.00  0.00    +0.171 HD
ATOM      3  C   LIG    1        1.266  -0.093   0.619  0.00  0.00    +0.262 C 
ATOM      4  O   LIG    1        1.319   1.134   0.694  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        2.511  -0.897   0.504  0.00  0.00    +0.075 A 
ATOM      6  C   LIG    1        2.501  -2.286   0.389  0.00  0.00    +0.154 A 
ATOM      7  F   LIG    1        1.337  -2.957   0.368  0.00  0.00    -0.203 F 
ATOM      8  C   LIG    1        3.699  -2.991   0.289  0.00  0.00    +0.077 A 
ATOM      9 CL   LIG    1        3.689  -4.708   0.150  0.00  0.00    -0.081 Cl
ATOM     10  C   LIG    1        4.918  -2.314   0.303  0.00  0.00    +0.033 A 
ATOM     11  C   LIG    1        4.954  -0.916   0.414  0.00  0.00    +0.004 A 
ATOM     12  C   LIG    1        3.742  -0.218   0.515  0.00  0.00    +0.026 A 
BRANCH  11  13
ATOM     13  C   LIG    1        6.242  -0.238   0.424  0.00  0.00    +0.089 A 
ATOM     14  N   LIG    1        7.441  -0.915   0.389  0.00  0.00    -0.236 NA
ATOM     15  C   LIG    1        8.373   0.011   0.406  0.00  0.00    +0.199 A 
ATOM     16  N   LIG    1        7.827   1.259   0.451  0.00  0.00    -0.339 N 
ATOM     17  C   LIG    1        8.561   2.498   0.480  0.00  0.00    +0.150 C 
ATOM     18  C   LIG    1        6.466   1.123   0.463  0.00  0.00    +0.115 A 
ENDBRANCH  11  13
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  N   LIG    1       -1.186   0.106   0.378  0.00  0.00    -0.108 NA
ATOM     20  H   LIG    1       -0.932   1.104   0.461  0.00  0.00    +0.172 HD
BRANCH  19  21
ATOM     21  S   LIG    1       -1.892  -0.130  -1.166  0.00  0.00    +0.074 S 
ATOM     22  O   LIG    1       -1.628   1.065  -1.938  0.00  0.00    -0.152 OA
ATOM     23  O   LIG    1       -1.500  -1.445  -1.629  0.00  0.00    -0.152 OA
BRANCH  21  27
ATOM     24  C   LIG    1       -6.342  -0.267  -0.142  0.00  0.00    +0.121 A 
ATOM     25  C   LIG    1       -5.526  -1.383   0.074  0.00  0.00    +0.047 A 
ATOM     26  C   LIG    1       -4.165  -1.346  -0.234  0.00  0.00    +0.032 A 
ATOM     27  C   LIG    1       -3.614  -0.173  -0.752  0.00  0.00    +0.107 A 
ATOM     28  C   LIG    1       -4.417   0.948  -0.978  0.00  0.00    +0.032 A 
ATOM     29  C   LIG    1       -5.780   0.899  -0.667  0.00  0.00    +0.047 A 
BRANCH  24  30
ATOM     30  O   LIG    1       -7.649  -0.450   0.210  0.00  0.00    -0.492 OA
BRANCH  30  32
ATOM     31  C   LIG    1       -8.704   1.573   1.033  0.00  0.00    +0.048 C 
ATOM     32  C   LIG    1       -8.598   0.569  -0.102  0.00  0.00    +0.225 C 
ENDBRANCH  30  32
ENDBRANCH  24  30
ENDBRANCH  21  27
ENDBRANCH  19  21
ENDBRANCH   1  19
TORSDOF 7