REMARK  Name = BDB051649
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.107  -1.223   0.764  0.00  0.00    +0.221 C 
ATOM      2  N   LIG    1       -0.965  -0.315   0.829  0.00  0.00    -0.292 N 
ATOM      3  C   LIG    1       -2.139  -0.630  -0.020  0.00  0.00    +0.124 C 
ATOM      4  C   LIG    1       -2.798  -2.008   0.245  0.00  0.00    +0.131 C 
ATOM      5  N   LIG    1       -3.888  -2.248  -0.686  0.00  0.00    -0.309 N 
ATOM      6  H   LIG    1       -4.138  -3.194  -0.950  0.00  0.00    +0.149 HD
ATOM      7  C   LIG    1       -4.798  -1.277  -1.018  0.00  0.00    +0.244 C 
ATOM      8  C   LIG    1       -4.521   0.090  -0.497  0.00  0.00    +0.042 A 
ATOM      9  C   LIG    1       -5.550   1.038  -0.522  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1       -5.352   2.290   0.053  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1       -4.136   2.588   0.667  0.00  0.00    +0.004 A 
ATOM     12  C   LIG    1       -3.091   1.652   0.677  0.00  0.00    -0.040 A 
ATOM     13  C   LIG    1       -1.832   1.947   1.436  0.00  0.00    +0.054 C 
ATOM     14  O   LIG    1       -5.792  -1.532  -1.684  0.00  0.00    -0.270 OA
ATOM     15  C   LIG    1       -3.267   0.399   0.071  0.00  0.00    -0.010 A 
ATOM     16  C   LIG    1       -0.658   1.113   0.947  0.00  0.00    +0.113 C 
ATOM     17  O   LIG    1        0.059  -2.232   0.056  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   1  18
ATOM     18  C   LIG    1        1.331  -0.980   1.647  0.00  0.00    +0.138 C 
BRANCH  18  28
ATOM     19  C   LIG    1        3.068  -2.525  -0.554  0.00  0.00    +0.045 C 
ATOM     20  C   LIG    1        3.261  -1.105  -0.116  0.00  0.00    -0.032 A 
ATOM     21  C   LIG    1        4.279  -0.234  -0.674  0.00  0.00    -0.008 A 
ATOM     22  C   LIG    1        4.269   1.026  -0.073  0.00  0.00    +0.020 A 
ATOM     23  C   LIG    1        5.177   2.036  -0.449  0.00  0.00    +0.015 A 
ATOM     24  C   LIG    1        6.110   1.772  -1.453  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1        6.143   0.532  -2.070  0.00  0.00    +0.001 A 
ATOM     26  S   LIG    1        3.052   1.134   1.128  0.00  0.00    -0.092 S 
ATOM     27  C   LIG    1        5.241  -0.468  -1.691  0.00  0.00    +0.009 A 
ATOM     28  C   LIG    1        2.491  -0.456   0.842  0.00  0.00    +0.003 A 
ENDBRANCH  18  28
ENDBRANCH   1  18
TORSDOF 2