REMARK  Name = BDB032629
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.375  -2.461  -2.094  0.00  0.00    -0.183 N 
ATOM      2  H   LIG    1        0.032  -3.368  -1.770  0.00  0.00    +0.177 HD
ENDROOT
BRANCH   1   3
ATOM      3  C   LIG    1        1.134  -1.741  -1.083  0.00  0.00    +0.237 A 
ATOM      4  O   LIG    1        1.251  -2.150   0.204  0.00  0.00    -0.338 OA
ATOM      5  N   LIG    1        2.018  -1.244   0.908  0.00  0.00    -0.076 NA
ATOM      6  C   LIG    1        2.388  -0.293   0.032  0.00  0.00    +0.115 A 
ATOM      7  C   LIG    1        1.857  -0.590  -1.253  0.00  0.00    +0.098 A 
BRANCH   6   8
ATOM      8  C   LIG    1        3.216   0.848   0.437  0.00  0.00    +0.005 A 
ATOM      9  C   LIG    1        3.764   0.908   1.729  0.00  0.00    +0.025 A 
ATOM     10  C   LIG    1        4.549   1.996   2.114  0.00  0.00    +0.019 A 
ATOM     11 BR   LIG    1        5.277   2.057   3.858  0.00  0.00    -0.050 Br
ATOM     12  C   LIG    1        4.803   3.038   1.226  0.00  0.00    +0.015 A 
ATOM     13  C   LIG    1        4.265   2.992  -0.058  0.00  0.00    +0.002 A 
ATOM     14  C   LIG    1        3.476   1.905  -0.450  0.00  0.00    +0.010 A 
ENDBRANCH   6   8
ENDBRANCH   1   3
BRANCH   1  15
ATOM     15  S   LIG    1       -0.938  -1.593  -2.729  0.00  0.00    +0.078 S 
ATOM     16  O   LIG    1       -0.412  -0.407  -3.378  0.00  0.00    -0.150 OA
ATOM     17  O   LIG    1       -1.765  -2.529  -3.461  0.00  0.00    -0.150 OA
BRANCH  15  20
ATOM     18  C   LIG    1       -2.818   0.734  -0.001  0.00  0.00    -0.046 A 
ATOM     19  C   LIG    1       -2.123   0.288  -1.129  0.00  0.00    +0.036 A 
ATOM     20  C   LIG    1       -1.852  -1.078  -1.294  0.00  0.00    +0.150 A 
ATOM     21  C   LIG    1       -2.268  -2.022  -0.346  0.00  0.00    +0.147 A 
ATOM     22  C   LIG    1       -2.959  -1.567   0.781  0.00  0.00    +0.048 A 
ATOM     23  C   LIG    1       -3.229  -0.204   0.952  0.00  0.00    +0.007 A 
BRANCH  18  25
ATOM     24  C   LIG    1       -1.920   2.896   0.895  0.00  0.00    +0.009 C 
ATOM     25  C   LIG    1       -3.084   2.204   0.203  0.00  0.00    +0.032 C 
ENDBRANCH  18  25
BRANCH  21  26
ATOM     26  O   LIG    1       -1.932  -3.331  -0.567  0.00  0.00    -0.493 OA
ATOM     27  C   LIG    1       -2.544  -4.312   0.265  0.00  0.00    +0.277 C 
ENDBRANCH  21  26
ENDBRANCH  15  20
ENDBRANCH   1  15
TORSDOF 6