REMARK  Name = BDB022089
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.338   0.222  -0.279  0.00  0.00    +0.233 C 
ATOM      2  N   LIG    1        0.021  -0.226  -0.300  0.00  0.00    -0.300 N 
ATOM      3  C   LIG    1       -0.499  -1.263   0.591  0.00  0.00    +0.108 C 
ATOM      4  C   LIG    1       -2.016  -1.216   0.709  0.00  0.00    +0.029 C 
ATOM      5  C   LIG    1       -2.703  -1.342  -0.664  0.00  0.00    +0.048 C 
ATOM      6  C   LIG    1       -1.860  -0.737  -1.803  0.00  0.00    +0.029 C 
ATOM      7  C   LIG    1       -0.899   0.330  -1.293  0.00  0.00    +0.108 C 
ATOM      8  O   LIG    1        1.752   1.106  -1.035  0.00  0.00    -0.274 OA
ENDROOT
BRANCH   5   9
ATOM      9  C   LIG    1       -4.068  -0.700  -0.612  0.00  0.00    +0.083 A 
ATOM     10  S   LIG    1       -5.486  -1.668  -0.578  0.00  0.00    -0.072 S 
ATOM     11  C   LIG    1       -6.458  -0.247  -0.540  0.00  0.00    +0.039 A 
ATOM     12  C   LIG    1       -5.624   0.873  -0.549  0.00  0.00    +0.078 A 
ATOM     13  C   LIG    1       -6.210   2.155  -0.522  0.00  0.00    +0.029 A 
ATOM     14  C   LIG    1       -7.603   2.283  -0.487  0.00  0.00    +0.002 A 
ATOM     15  C   LIG    1       -8.415   1.153  -0.477  0.00  0.00    +0.001 A 
ATOM     16  C   LIG    1       -7.858  -0.130  -0.502  0.00  0.00    +0.017 A 
ATOM     17  N   LIG    1       -4.266   0.600  -0.585  0.00  0.00    -0.244 NA
ENDBRANCH   5   9
BRANCH   1  18
ATOM     18  C   LIG    1        2.280  -0.420   0.745  0.00  0.00    +0.200 C 
BRANCH  18  21
ATOM     19  O   LIG    1        4.524  -1.196   2.220  0.00  0.00    -0.270 OA
ATOM     20  C   LIG    1        4.675  -0.401   1.298  0.00  0.00    +0.245 C 
ATOM     21  N   LIG    1        3.641   0.019   0.499  0.00  0.00    -0.303 N 
ATOM     22  H   LIG    1        3.742   0.811  -0.128  0.00  0.00    +0.150 HD
BRANCH  20  23
ATOM     23  C   LIG    1        6.015   0.184   1.018  0.00  0.00    +0.039 A 
ATOM     24  C   LIG    1        6.368   0.655  -0.250  0.00  0.00    +0.051 A 
ATOM     25  C   LIG    1        7.638   1.186  -0.449  0.00  0.00    +0.124 A 
ATOM     26  F   LIG    1        7.977   1.639  -1.663  0.00  0.00    -0.205 F 
ATOM     27  C   LIG    1        8.566   1.254   0.587  0.00  0.00    +0.038 A 
ATOM     28  C   LIG    1        8.223   0.774   1.849  0.00  0.00    +0.004 A 
ATOM     29  C   LIG    1        6.951   0.234   2.063  0.00  0.00    +0.013 A 
ENDBRANCH  20  23
ENDBRANCH  18  21
ENDBRANCH   1  18
TORSDOF 4