REMARK  Name = BDB050321
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.249   0.893  -0.194  0.00  0.00    -0.044 A 
ATOM      2  C   LIG    1       -0.897   0.934  -0.571  0.00  0.00    +0.013 A 
ATOM      3  C   LIG    1        0.115   0.645   0.355  0.00  0.00    -0.000 A 
ATOM      4  C   LIG    1       -0.229   0.294   1.664  0.00  0.00    +0.010 A 
ATOM      5  C   LIG    1       -1.570   0.251   2.046  0.00  0.00    +0.001 A 
ATOM      6  C   LIG    1       -2.573   0.553   1.125  0.00  0.00    +0.004 A 
ENDROOT
BRANCH   3   7
ATOM      7  C   LIG    1        1.530   0.720  -0.080  0.00  0.00    +0.091 C 
ATOM      8  C   LIG    1        2.662   0.448   0.853  0.00  0.00    +0.111 C 
ATOM      9  C   LIG    1        3.773   1.056   0.025  0.00  0.00    +0.240 C 
ATOM     10  O   LIG    1        3.305   0.960  -1.328  0.00  0.00    -0.385 OA
ATOM     11  N   LIG    1        1.889   0.998  -1.294  0.00  0.00    -0.088 NA
BRANCH   9  12
ATOM     12  C   LIG    1        5.098   0.356   0.227  0.00  0.00    -0.004 A 
ATOM     13  C   LIG    1        5.970   0.793   1.237  0.00  0.00    +0.008 A 
ATOM     14  C   LIG    1        7.188   0.143   1.455  0.00  0.00    +0.015 A 
ATOM     15  C   LIG    1        7.539  -0.951   0.667  0.00  0.00    +0.018 A 
ATOM     16 BR   LIG    1        9.186  -1.830   0.964  0.00  0.00    -0.050 Br
ATOM     17  C   LIG    1        6.684  -1.402  -0.335  0.00  0.00    +0.015 A 
ATOM     18  C   LIG    1        5.467  -0.751  -0.552  0.00  0.00    +0.008 A 
ENDBRANCH   9  12
ENDBRANCH   3   7
BRANCH   1  19
ATOM     19  C   LIG    1       -3.334   1.204  -1.204  0.00  0.00    +0.078 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -4.063  -0.026  -1.763  0.00  0.00    +0.230 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -3.087  -0.964  -2.474  0.00  0.00    +0.334 C 
ATOM     22  O   LIG    1       -2.427  -0.664  -3.458  0.00  0.00    -0.248 OA
BRANCH  21  23
ATOM     23  O   LIG    1       -3.046  -2.192  -1.897  0.00  0.00    -0.479 OA
ATOM     24  H   LIG    1       -3.656  -2.173  -1.122  0.00  0.00    +0.295 HD
ENDBRANCH  21  23
ENDBRANCH  20  21
BRANCH  20  25
ATOM     25  O   LIG    1       -4.742  -0.779  -0.736  0.00  0.00    -0.365 OA
BRANCH  25  27
ATOM     26  C   LIG    1       -6.652  -1.111   0.653  0.00  0.00    +0.034 C 
ATOM     27  C   LIG    1       -6.051  -0.277  -0.461  0.00  0.00    +0.157 C 
ENDBRANCH  25  27
ENDBRANCH  20  25
ENDBRANCH  19  20
ENDBRANCH   1  19
TORSDOF 8