REMARK  Name = BDB049883
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.331  -0.247   0.662  0.00  0.00    -0.006 A 
ATOM      2  C   LIG    1       -1.524   0.746   0.087  0.00  0.00    +0.027 A 
ATOM      3  C   LIG    1       -0.358   0.356  -0.604  0.00  0.00    +0.033 A 
ATOM      4  C   LIG    1        0.056  -0.986  -0.704  0.00  0.00    +0.038 A 
ATOM      5  N   LIG    1        1.241  -1.325  -1.408  0.00  0.00    -0.300 N 
ATOM      6  C   LIG    1        1.673  -2.735  -1.317  0.00  0.00    +0.111 C 
ATOM      7  C   LIG    1        0.487  -3.681  -1.420  0.00  0.00    +0.024 C 
ATOM      8  C   LIG    1       -0.452  -3.429  -0.255  0.00  0.00    +0.038 C 
ATOM      9  C   LIG    1       -0.785  -1.965  -0.146  0.00  0.00    -0.025 A 
ATOM     10  C   LIG    1       -1.950  -1.590   0.547  0.00  0.00    +0.014 A 
ENDROOT
BRANCH   5  11
ATOM     11  C   LIG    1        2.371  -0.474  -1.575  0.00  0.00    +0.036 A 
ATOM     12  C   LIG    1        2.884   0.285  -0.508  0.00  0.00    +0.050 A 
ATOM     13  C   LIG    1        3.994   1.093  -0.722  0.00  0.00    +0.061 A 
ATOM     14  C   LIG    1        4.600   1.150  -1.976  0.00  0.00    +0.041 A 
ATOM     15  S   LIG    1        5.985   2.249  -1.959  0.00  0.00    -0.027 S 
ATOM     16  C   LIG    1        5.725   2.626  -0.245  0.00  0.00    +0.291 A 
ATOM     17  O   LIG    1        6.435   3.399   0.378  0.00  0.00    -0.259 OA
ATOM     18  C   LIG    1        4.119   0.411  -3.043  0.00  0.00    +0.019 A 
ATOM     19  N   LIG    1        4.630   1.917   0.229  0.00  0.00    -0.305 N 
ATOM     20  C   LIG    1        4.170   2.032   1.590  0.00  0.00    +0.153 C 
ATOM     21  C   LIG    1        3.001  -0.402  -2.836  0.00  0.00    +0.024 A 
ENDBRANCH   5  11
BRANCH   1  26
ATOM     22  C   LIG    1       -6.904   1.327   1.737  0.00  0.00    +0.172 C 
ATOM     23  N   LIG    1       -5.584   0.752   1.822  0.00  0.00    -0.274 N 
ATOM     24  N   LIG    1       -5.175   0.197   2.978  0.00  0.00    -0.179 NA
ATOM     25  C   LIG    1       -3.944  -0.241   2.700  0.00  0.00    +0.142 A 
ATOM     26  C   LIG    1       -3.552   0.059   1.377  0.00  0.00    +0.020 A 
ATOM     27  C   LIG    1       -4.648   0.690   0.830  0.00  0.00    +0.116 A 
ENDBRANCH   1  26
BRANCH   2  28
ATOM     28  C   LIG    1       -1.865   2.212   0.166  0.00  0.00    +0.372 C 
ATOM     29  F   LIG    1       -2.789   2.586  -0.763  0.00  0.00    -0.204 F 
ATOM     30  F   LIG    1       -0.787   3.023  -0.050  0.00  0.00    -0.204 F 
ENDBRANCH   2  28
TORSDOF 3