REMARK  Name = BDB029901
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        1.701   0.595  -2.000  0.00  0.00    -0.269 OA
ATOM      2  C   LIG    1        1.539   0.441  -0.791  0.00  0.00    +0.262 C 
ATOM      3  N   LIG    1        0.281   0.250  -0.247  0.00  0.00    -0.228 N 
ATOM      4  H   LIG    1        0.171  -0.163   0.683  0.00  0.00    +0.171 HD
ENDROOT
BRANCH   2   5
ATOM      5  C   LIG    1        2.704   0.442   0.132  0.00  0.00    +0.075 A 
ATOM      6  C   LIG    1        2.577   0.249   1.507  0.00  0.00    +0.154 A 
ATOM      7  F   LIG    1        1.368   0.045   2.055  0.00  0.00    -0.203 F 
ATOM      8  C   LIG    1        3.706   0.264   2.324  0.00  0.00    +0.077 A 
ATOM      9 CL   LIG    1        3.553   0.027   4.024  0.00  0.00    -0.081 Cl
ATOM     10  C   LIG    1        4.975   0.469   1.778  0.00  0.00    +0.031 A 
ATOM     11  C   LIG    1        5.127   0.661   0.399  0.00  0.00    -0.013 A 
ATOM     12  C   LIG    1        3.983   0.649  -0.414  0.00  0.00    +0.024 A 
BRANCH  11  13
ATOM     13  C   LIG    1        6.449   0.875  -0.166  0.00  0.00    +0.019 A 
ATOM     14  C   LIG    1        6.824   0.570  -1.458  0.00  0.00    +0.113 A 
ATOM     15  N   LIG    1        8.141   0.912  -1.571  0.00  0.00    -0.284 N 
ATOM     16  H   LIG    1        8.746   0.826  -2.383  0.00  0.00    +0.188 HD
ATOM     17  N   LIG    1        8.660   1.417  -0.441  0.00  0.00    -0.182 NA
ATOM     18  C   LIG    1        7.633   1.393   0.412  0.00  0.00    +0.142 A 
ENDBRANCH  11  13
ENDBRANCH   2   5
BRANCH   3  19
ATOM     19  N   LIG    1       -0.825  -0.115  -1.246  0.00  0.00    -0.112 NA
ATOM     20  H   LIG    1       -0.480   0.015  -2.213  0.00  0.00    +0.171 HD
BRANCH  19  21
ATOM     21  S   LIG    1       -1.395  -1.717  -1.070  0.00  0.00    +0.045 S 
ATOM     22  O   LIG    1       -1.219  -2.080   0.321  0.00  0.00    -0.157 OA
ATOM     23  O   LIG    1       -0.779  -2.485  -2.130  0.00  0.00    -0.157 OA
BRANCH  21  24
ATOM     24  C   LIG    1       -3.134  -1.512  -1.452  0.00  0.00    +0.190 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -3.893  -0.598  -0.483  0.00  0.00    +0.012 C 
ATOM     26  C   LIG    1       -4.355  -1.334   0.781  0.00  0.00    +0.005 C 
ATOM     27  C   LIG    1       -5.009  -0.381   1.787  0.00  0.00    +0.000 C 
ATOM     28  C   LIG    1       -5.680   0.829   1.137  0.00  0.00    +0.000 C 
ATOM     29  C   LIG    1       -6.217   0.497  -0.247  0.00  0.00    +0.000 C 
ATOM     30  C   LIG    1       -5.114   0.022  -1.197  0.00  0.00    +0.005 C 
ENDBRANCH  24  25
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   3  19
TORSDOF 6