REMARK  Name = BDB033805
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.618   0.555  -1.205  0.00  0.00    +0.219 A 
ATOM      2  N   LIG    1       -0.718   0.532  -1.214  0.00  0.00    -0.179 NA
ATOM      3  C   LIG    1       -1.333   1.076  -2.288  0.00  0.00    +0.234 A 
ATOM      4  C   LIG    1       -0.660   1.597  -3.369  0.00  0.00    +0.097 A 
ATOM      5 BR   LIG    1       -1.497   2.317  -4.893  0.00  0.00    -0.043 Br
ATOM      6  C   LIG    1        0.708   1.560  -3.265  0.00  0.00    +0.135 A 
ATOM      7  N   LIG    1        1.364   1.045  -2.204  0.00  0.00    -0.222 NA
ENDROOT
BRANCH   1   8
ATOM      8  N   LIG    1        1.208   0.008  -0.075  0.00  0.00    -0.310 N 
ATOM      9  H   LIG    1        0.480  -0.556   0.351  0.00  0.00    +0.149 HD
BRANCH   8  13
ATOM     10  N   LIG    1        4.774  -0.716   1.682  0.00  0.00    -0.181 NA
ATOM     11  C   LIG    1        4.937  -0.168   0.320  0.00  0.00    +0.111 C 
ATOM     12  C   LIG    1        3.627   0.439  -0.162  0.00  0.00    +0.039 C 
ATOM     13  C   LIG    1        2.516  -0.620  -0.252  0.00  0.00    +0.076 C 
ATOM     14  C   LIG    1        2.701  -1.725   0.804  0.00  0.00    +0.039 C 
ATOM     15  C   LIG    1        3.429  -1.216   2.040  0.00  0.00    +0.111 C 
BRANCH  10  17
ATOM     16  C   LIG    1        6.241  -2.981   1.669  0.00  0.00    +0.215 C 
ATOM     17  S   LIG    1        6.125  -1.380   2.444  0.00  0.00    +0.029 S 
ATOM     18  O   LIG    1        7.288  -0.617   2.047  0.00  0.00    -0.158 OA
ATOM     19  O   LIG    1        5.798  -1.589   3.838  0.00  0.00    -0.158 OA
ENDBRANCH  10  17
ENDBRANCH   8  13
ENDBRANCH   1   8
BRANCH   3  20
ATOM     20  O   LIG    1       -2.712   1.025  -2.342  0.00  0.00    -0.470 OA
BRANCH  20  21
ATOM     21  C   LIG    1       -3.357   1.079  -1.048  0.00  0.00    +0.203 C 
ATOM     22  C   LIG    1       -4.581   2.008  -1.226  0.00  0.00    +0.155 C 
ATOM     23  C   LIG    1       -5.398   2.291   0.035  0.00  0.00    +0.035 C 
ATOM     24  C   LIG    1       -5.875   1.078   0.826  0.00  0.00    +0.003 C 
ATOM     25  C   LIG    1       -4.741   0.400   1.586  0.00  0.00    +0.000 C 
ATOM     26  C   LIG    1       -3.965  -0.638   0.785  0.00  0.00    +0.004 C 
ATOM     27  C   LIG    1       -3.766  -0.357  -0.699  0.00  0.00    +0.047 C 
BRANCH  22  28
ATOM     28  O   LIG    1       -4.120   3.285  -1.707  0.00  0.00    -0.388 OA
ATOM     29  H   LIG    1       -4.902   3.787  -1.994  0.00  0.00    +0.210 HD
ENDBRANCH  22  28
ENDBRANCH  20  21
ENDBRANCH   3  20
TORSDOF 6