REMARK  Name = BDB058121
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.394  -0.482   0.257  0.00  0.00    +0.239 A 
ATOM      2  N   LIG    1       -1.678  -0.117   0.186  0.00  0.00    -0.126 NA
ATOM      3  N   LIG    1       -2.322  -1.258   0.534  0.00  0.00    -0.182 N 
ATOM      4  C   LIG    1       -3.715  -1.326   0.599  0.00  0.00    +0.285 C 
ATOM      5  O   LIG    1       -4.221  -2.372   0.998  0.00  0.00    -0.265 OA
ATOM      6  C   LIG    1       -1.413  -2.235   0.825  0.00  0.00    +0.230 A 
ATOM      7  N   LIG    1       -0.197  -1.774   0.658  0.00  0.00    -0.201 NA
ENDROOT
BRANCH   4   8
ATOM      8  C   LIG    1       -4.583  -0.212   0.215  0.00  0.00    +0.111 A 
ATOM      9  C   LIG    1       -4.629   0.214  -1.107  0.00  0.00    +0.139 A 
ATOM     10  F   LIG    1       -3.893  -0.397  -2.045  0.00  0.00    -0.205 F 
ATOM     11  C   LIG    1       -5.459   1.269  -1.479  0.00  0.00    +0.039 A 
ATOM     12  C   LIG    1       -6.250   1.901  -0.517  0.00  0.00    +0.006 A 
ATOM     13  C   LIG    1       -6.206   1.471   0.812  0.00  0.00    +0.039 A 
ATOM     14  C   LIG    1       -5.372   0.414   1.171  0.00  0.00    +0.139 A 
ATOM     15  F   LIG    1       -5.327   0.031   2.454  0.00  0.00    -0.205 F 
ENDBRANCH   4   8
BRANCH   1  16
ATOM     16  N   LIG    1        0.619   0.360  -0.013  0.00  0.00    -0.282 N 
ATOM     17  H   LIG    1        0.316   1.289  -0.275  0.00  0.00    +0.155 HD
BRANCH  16  21
ATOM     18  C   LIG    1        4.822  -0.013  -0.193  0.00  0.00    +0.105 A 
ATOM     19  C   LIG    1        4.048  -1.161  -0.031  0.00  0.00    +0.030 A 
ATOM     20  C   LIG    1        2.654  -1.054   0.027  0.00  0.00    +0.025 A 
ATOM     21  C   LIG    1        2.014   0.187  -0.093  0.00  0.00    +0.034 A 
ATOM     22  C   LIG    1        2.821   1.328  -0.262  0.00  0.00    +0.025 A 
ATOM     23  C   LIG    1        4.215   1.235  -0.318  0.00  0.00    +0.030 A 
BRANCH  18  24
ATOM     24  S   LIG    1        6.586  -0.158  -0.256  0.00  0.00    +0.056 S 
ATOM     25  O   LIG    1        6.920  -1.401  -0.908  0.00  0.00    -0.153 OA
ATOM     26  O   LIG    1        7.138   1.112  -0.669  0.00  0.00    -0.153 OA
BRANCH  24  27
ATOM     27  N   LIG    1        6.970  -0.303   1.378  0.00  0.00    -0.204 NA
ATOM     28  H   LIG    1        7.519   0.510   1.661  0.00  0.00    +0.144 HD
ATOM     29  H   LIG    1        6.154  -0.439   1.973  0.00  0.00    +0.144 HD
ENDBRANCH  24  27
ENDBRANCH  18  24
ENDBRANCH  16  21
ENDBRANCH   1  16
TORSDOF 5