REMARK  Name = BDB030112
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.696   0.147   0.932  0.00  0.00    +0.262 C 
ATOM      2  N   LIG    1       -0.457  -0.540   1.266  0.00  0.00    -0.228 N 
ATOM      3  H   LIG    1       -0.647  -1.468   0.878  0.00  0.00    +0.171 HD
ATOM      4  O   LIG    1        0.790   1.363   1.094  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   7
ATOM      5  C   LIG    1        4.110  -0.605  -0.519  0.00  0.00    +0.004 A 
ATOM      6  C   LIG    1        3.005   0.066   0.025  0.00  0.00    +0.026 A 
ATOM      7  C   LIG    1        1.827  -0.628   0.356  0.00  0.00    +0.075 A 
ATOM      8  C   LIG    1        1.763  -2.003   0.138  0.00  0.00    +0.154 A 
ATOM      9  F   LIG    1        0.647  -2.686   0.440  0.00  0.00    -0.203 F 
ATOM     10  C   LIG    1        2.856  -2.681  -0.400  0.00  0.00    +0.077 A 
ATOM     11 CL   LIG    1        2.780  -4.381  -0.668  0.00  0.00    -0.081 Cl
ATOM     12  C   LIG    1        4.022  -1.989  -0.726  0.00  0.00    +0.033 A 
BRANCH   5  16
ATOM     13  C   LIG    1        7.587   2.844  -1.351  0.00  0.00    +0.150 C 
ATOM     14  N   LIG    1        6.867   1.601  -1.236  0.00  0.00    -0.339 N 
ATOM     15  C   LIG    1        5.582   1.445  -0.798  0.00  0.00    +0.115 A 
ATOM     16  C   LIG    1        5.340   0.088  -0.871  0.00  0.00    +0.089 A 
ATOM     17  N   LIG    1        6.456  -0.567  -1.344  0.00  0.00    -0.236 NA
ATOM     18  C   LIG    1        7.355   0.368  -1.553  0.00  0.00    +0.199 A 
ENDBRANCH   5  16
ENDBRANCH   1   7
BRANCH   2  19
ATOM     19  N   LIG    1       -1.699   0.328   1.511  0.00  0.00    -0.112 NA
ATOM     20  H   LIG    1       -1.423   1.323   1.555  0.00  0.00    +0.171 HD
BRANCH  19  21
ATOM     21  S   LIG    1       -2.908   0.136   0.317  0.00  0.00    +0.045 S 
ATOM     22  O   LIG    1       -2.806  -1.225  -0.170  0.00  0.00    -0.157 OA
ATOM     23  O   LIG    1       -2.804   1.275  -0.566  0.00  0.00    -0.157 OA
BRANCH  21  24
ATOM     24  C   LIG    1       -4.375   0.304   1.322  0.00  0.00    +0.192 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -5.647   0.281   0.487  0.00  0.00    +0.039 C 
ATOM     26  C   LIG    1       -6.888   0.562   1.317  0.00  0.00    +0.165 C 
ATOM     27  O   LIG    1       -7.993  -0.022   0.616  0.00  0.00    -0.379 OA
ATOM     28  C   LIG    1       -7.481  -0.897  -0.399  0.00  0.00    +0.160 C 
ATOM     29  C   LIG    1       -6.001  -1.060  -0.125  0.00  0.00    +0.035 C 
ENDBRANCH  24  25
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   2  19
TORSDOF 6