REMARK  Name = BDB045612
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.607  -1.793   1.165  0.00  0.00    +0.057 A 
ATOM      2  C   LIG    1       -0.856  -1.312   2.456  0.00  0.00    +0.056 A 
ATOM      3 CL   LIG    1       -2.401  -1.452   3.210  0.00  0.00    -0.083 Cl
ATOM      4  C   LIG    1        0.169  -0.677   3.162  0.00  0.00    +0.061 A 
ATOM      5  C   LIG    1        1.429  -0.537   2.582  0.00  0.00    +0.151 A 
ATOM      6  F   LIG    1        2.384   0.087   3.284  0.00  0.00    -0.203 F 
ATOM      7  C   LIG    1        1.676  -1.026   1.304  0.00  0.00    +0.144 A 
ATOM      8  C   LIG    1        0.663  -1.666   0.585  0.00  0.00    +0.046 A 
ENDROOT
BRANCH   1  10
ATOM      9  O   LIG    1       -1.643  -3.727   0.462  0.00  0.00    -0.270 OA
ATOM     10  C   LIG    1       -1.640  -2.502   0.395  0.00  0.00    +0.248 C 
ATOM     11  N   LIG    1       -2.503  -1.758  -0.395  0.00  0.00    -0.295 N 
ATOM     12  C   LIG    1       -2.506  -0.294  -0.519  0.00  0.00    +0.127 C 
ATOM     13  C   LIG    1       -3.918   0.264  -0.792  0.00  0.00    +0.074 C 
ATOM     14  N   LIG    1       -4.664  -0.389  -1.890  0.00  0.00    -0.296 NA
ATOM     15  C   LIG    1       -4.882   0.591  -2.952  0.00  0.00    +0.085 C 
ATOM     16  C   LIG    1       -4.993   1.896  -2.187  0.00  0.00    +0.017 C 
ATOM     17  C   LIG    1       -4.047  -1.634  -2.362  0.00  0.00    +0.103 C 
ATOM     18  C   LIG    1       -3.907   1.755  -1.135  0.00  0.00    +0.022 C 
ATOM     19  C   LIG    1       -3.495  -2.480  -1.200  0.00  0.00    +0.123 C 
ENDBRANCH   1  10
BRANCH   7  20
ATOM     20  S   LIG    1        3.292  -0.858   0.617  0.00  0.00    +0.075 S 
ATOM     21  O   LIG    1        3.234  -1.355  -0.742  0.00  0.00    -0.150 OA
ATOM     22  O   LIG    1        4.230  -1.382   1.581  0.00  0.00    -0.150 OA
BRANCH  20  23
ATOM     23  N   LIG    1        3.421   0.838   0.470  0.00  0.00    -0.213 N 
ATOM     24  H   LIG    1        3.147   1.046  -0.497  0.00  0.00    +0.174 HD
BRANCH  23  25
ATOM     25  C   LIG    1        4.756   1.337   0.681  0.00  0.00    +0.083 A 
ATOM     26  C   LIG    1        5.612   1.532  -0.407  0.00  0.00    +0.146 A 
ATOM     27  F   LIG    1        5.160   1.316  -1.651  0.00  0.00    -0.204 F 
ATOM     28  C   LIG    1        6.919   1.967  -0.218  0.00  0.00    +0.040 A 
ATOM     29  C   LIG    1        7.383   2.200   1.077  0.00  0.00    +0.003 A 
ATOM     30  C   LIG    1        6.538   1.994   2.171  0.00  0.00    +0.002 A 
ATOM     31  C   LIG    1        5.224   1.558   1.976  0.00  0.00    +0.027 A 
ENDBRANCH  23  25
ENDBRANCH  20  23
ENDBRANCH   7  20
TORSDOF 4