REMARK  Name = BDB049576
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.449   1.015  -1.283  0.00  0.00    -0.215 N 
ATOM      2  C   LIG    1       -0.300   2.388  -1.448  0.00  0.00    +0.073 A 
ATOM      3  C   LIG    1       -1.182   2.988  -0.541  0.00  0.00    +0.003 A 
ATOM      4  C   LIG    1       -1.275   4.394  -0.480  0.00  0.00    +0.030 A 
ATOM      5  C   LIG    1       -0.480   5.170  -1.323  0.00  0.00    +0.042 A 
ATOM      6  C   LIG    1        0.395   4.573  -2.220  0.00  0.00    +0.022 A 
ATOM      7 CL   LIG    1       -0.586   6.886  -1.247  0.00  0.00    -0.084 Cl
ATOM      8  C   LIG    1       -1.833   1.953   0.176  0.00  0.00    +0.033 A 
ATOM      9  C   LIG    1        0.499   3.179  -2.299  0.00  0.00    +0.029 A 
ATOM     10  C   LIG    1       -1.344   0.733  -0.255  0.00  0.00    +0.044 A 
ENDROOT
BRANCH   1  11
ATOM     11  S   LIG    1        0.515  -0.171  -2.078  0.00  0.00    +0.084 S 
ATOM     12  O   LIG    1       -0.343  -1.331  -2.238  0.00  0.00    -0.148 OA
ATOM     13  O   LIG    1        1.151   0.456  -3.219  0.00  0.00    -0.148 OA
BRANCH  11  17
ATOM     14  C   LIG    1        3.283  -3.670   0.701  0.00  0.00    +0.044 C 
ATOM     15  C   LIG    1        3.031  -2.237   0.335  0.00  0.00    -0.049 A 
ATOM     16  C   LIG    1        2.035  -1.907  -0.592  0.00  0.00    +0.032 A 
ATOM     17  C   LIG    1        1.787  -0.565  -0.904  0.00  0.00    +0.111 A 
ATOM     18  C   LIG    1        2.533   0.455  -0.308  0.00  0.00    +0.029 A 
ATOM     19  C   LIG    1        3.513   0.127   0.626  0.00  0.00    +0.002 A 
ATOM     20  C   LIG    1        3.755  -1.209   0.952  0.00  0.00    +0.003 A 
ENDBRANCH  11  17
ENDBRANCH   1  11
BRANCH  10  21
ATOM     21  C   LIG    1       -1.708  -0.652   0.210  0.00  0.00    +0.056 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -2.331  -0.682   1.613  0.00  0.00    +0.017 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -2.606  -2.108   2.096  0.00  0.00    +0.121 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -3.795  -2.743   1.411  0.00  0.00    +0.305 C 
ATOM     25  O   LIG    1       -4.575  -2.165   0.672  0.00  0.00    -0.251 OA
BRANCH  24  26
ATOM     26  O   LIG    1       -3.931  -4.052   1.726  0.00  0.00    -0.481 OA
ATOM     27  H   LIG    1       -3.249  -4.387   2.337  0.00  0.00    +0.295 HD
ENDBRANCH  24  26
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH  10  21
TORSDOF 7