REMARK  Name = BDB048631
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.144  -1.606   0.841  0.00  0.00    +0.047 C 
ATOM      2  C   LIG    1        1.885  -0.763  -0.158  0.00  0.00    -0.008 A 
ATOM      3  C   LIG    1        1.209   0.159  -0.959  0.00  0.00    +0.125 A 
ATOM      4  C   LIG    1        1.889   0.917  -1.917  0.00  0.00    +0.061 A 
ATOM      5  C   LIG    1        3.285   0.769  -2.037  0.00  0.00    +0.023 A 
ATOM      6  C   LIG    1        4.004  -0.125  -1.239  0.00  0.00    -0.007 A 
ATOM      7  C   LIG    1        5.421  -0.096  -1.546  0.00  0.00    -0.022 A 
ATOM      8  C   LIG    1        5.701   0.809  -2.553  0.00  0.00    +0.050 A 
ATOM      9  S   LIG    1        4.314   1.606  -3.133  0.00  0.00    -0.096 S 
ATOM     10  C   LIG    1        3.276  -0.897  -0.295  0.00  0.00    +0.016 A 
ENDROOT
BRANCH   3  11
ATOM     11  O   LIG    1       -0.153   0.245  -0.818  0.00  0.00    -0.485 OA
BRANCH  11  12
ATOM     12  C   LIG    1       -0.602   1.589  -0.570  0.00  0.00    +0.287 C 
BRANCH  12  13
ATOM     13  C   LIG    1       -1.993   1.604  -0.025  0.00  0.00    +0.121 A 
ATOM     14  N   LIG    1       -2.489   2.719   0.527  0.00  0.00    -0.079 NA
ATOM     15  O   LIG    1       -3.778   2.404   0.915  0.00  0.00    -0.354 OA
ATOM     16  C   LIG    1       -4.061   1.108   0.592  0.00  0.00    +0.168 A 
ATOM     17  C   LIG    1       -2.950   0.561  -0.008  0.00  0.00    +0.079 A 
BRANCH  16  18
ATOM     18  C   LIG    1       -5.394   0.624   0.935  0.00  0.00    +0.020 A 
ATOM     19  C   LIG    1       -6.333   1.454   1.570  0.00  0.00    +0.013 A 
ATOM     20  C   LIG    1       -7.611   0.982   1.893  0.00  0.00    +0.021 A 
ATOM     21  C   LIG    1       -7.962  -0.328   1.584  0.00  0.00    +0.041 A 
ATOM     22 CL   LIG    1       -9.531  -0.911   1.981  0.00  0.00    -0.084 Cl
ATOM     23  C   LIG    1       -7.048  -1.169   0.956  0.00  0.00    +0.021 A 
ATOM     24  C   LIG    1       -5.771  -0.695   0.634  0.00  0.00    +0.013 A 
ENDBRANCH  16  18
ENDBRANCH  12  13
ENDBRANCH  11  12
ENDBRANCH   3  11
BRANCH   7  25
ATOM     25  C   LIG    1        6.463  -0.945  -0.869  0.00  0.00    +0.156 C 
BRANCH  25  26
ATOM     26  C   LIG    1        6.892  -0.391   0.469  0.00  0.00    +0.309 C 
ATOM     27  O   LIG    1        6.611   0.685   0.971  0.00  0.00    -0.251 OA
BRANCH  26  28
ATOM     28  O   LIG    1        7.704  -1.247   1.129  0.00  0.00    -0.480 OA
ATOM     29  H   LIG    1        7.921  -0.768   1.958  0.00  0.00    +0.295 HD
ENDBRANCH  26  28
ENDBRANCH  25  26
ENDBRANCH   7  25
TORSDOF 7