REMARK  Name = BDB029822
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.676   0.347   0.561  0.00  0.00    +0.262 C 
ATOM      2  N   LIG    1       -0.454   0.088   1.317  0.00  0.00    -0.228 N 
ATOM      3  H   LIG    1       -0.621  -0.843   1.709  0.00  0.00    +0.171 HD
ATOM      4  O   LIG    1        0.730   1.312  -0.199  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   7
ATOM      5  C   LIG    1        4.111  -1.162   0.024  0.00  0.00    +0.069 A 
ATOM      6  C   LIG    1        2.992  -0.312  -0.054  0.00  0.00    +0.044 A 
ATOM      7  C   LIG    1        1.827  -0.587   0.684  0.00  0.00    +0.077 A 
ATOM      8  C   LIG    1        1.794  -1.718   1.499  0.00  0.00    +0.154 A 
ATOM      9  F   LIG    1        0.693  -2.008   2.211  0.00  0.00    -0.203 F 
ATOM     10  C   LIG    1        2.901  -2.562   1.579  0.00  0.00    +0.079 A 
ATOM     11 CL   LIG    1        2.858  -3.959   2.588  0.00  0.00    -0.080 Cl
ATOM     12  C   LIG    1        4.061  -2.293   0.846  0.00  0.00    +0.050 A 
BRANCH   5  16
ATOM     13  C   LIG    1        7.099   1.155  -2.989  0.00  0.00    +0.090 C 
ATOM     14  C   LIG    1        6.566   0.156  -2.042  0.00  0.00    +0.148 A 
ATOM     15  N   LIG    1        5.336   0.240  -1.525  0.00  0.00    -0.150 NA
ATOM     16  N   LIG    1        5.273  -0.856  -0.734  0.00  0.00    -0.220 N 
ATOM     17  C   LIG    1        6.463  -1.538  -0.814  0.00  0.00    +0.225 A 
ATOM     18  N   LIG    1        7.291  -0.924  -1.627  0.00  0.00    -0.219 NA
ENDBRANCH   5  16
ENDBRANCH   1   7
BRANCH   2  19
ATOM     19  N   LIG    1       -1.722   0.842   0.888  0.00  0.00    -0.112 NA
ATOM     20  H   LIG    1       -1.474   1.558   0.184  0.00  0.00    +0.171 HD
BRANCH  19  21
ATOM     21  S   LIG    1       -2.933  -0.182   0.248  0.00  0.00    +0.047 S 
ATOM     22  O   LIG    1       -2.876  -0.050  -1.189  0.00  0.00    -0.157 OA
ATOM     23  O   LIG    1       -2.770  -1.466   0.901  0.00  0.00    -0.157 OA
BRANCH  21  24
ATOM     24  C   LIG    1       -4.425   0.612   0.871  0.00  0.00    +0.154 C 
ATOM     25  C   LIG    1       -4.629   2.007   0.269  0.00  0.00    +0.056 C 
ATOM     26  C   LIG    1       -5.604   1.948  -0.897  0.00  0.00    +0.161 C 
ATOM     27  O   LIG    1       -6.893   1.485  -0.498  0.00  0.00    -0.380 OA
ATOM     28  C   LIG    1       -6.907   0.521   0.552  0.00  0.00    +0.161 C 
ATOM     29  C   LIG    1       -5.632  -0.299   0.617  0.00  0.00    +0.056 C 
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   2  19
TORSDOF 5