REMARK  Name = BDB029885
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.835  -0.841  -3.885  0.00  0.00    +0.047 C 
ATOM      2  C   LIG    1        2.500  -0.570  -2.449  0.00  0.00    -0.014 A 
ATOM      3  C   LIG    1        1.215  -0.825  -1.962  0.00  0.00    +0.138 A 
ATOM      4  F   LIG    1        0.289  -1.290  -2.816  0.00  0.00    -0.204 F 
ATOM      5  C   LIG    1        0.893  -0.601  -0.622  0.00  0.00    +0.074 A 
ATOM      6  C   LIG    1        1.883  -0.116   0.248  0.00  0.00    +0.026 A 
ATOM      7  C   LIG    1        3.183   0.137  -0.209  0.00  0.00    +0.003 A 
ATOM      8  C   LIG    1        3.479  -0.101  -1.561  0.00  0.00    +0.016 A 
ENDROOT
BRANCH   7   9
ATOM      9  C   LIG    1        4.231   0.634   0.671  0.00  0.00    +0.089 A 
ATOM     10  N   LIG    1        5.535   0.806   0.262  0.00  0.00    -0.236 NA
ATOM     11  C   LIG    1        6.181   1.262   1.311  0.00  0.00    +0.200 A 
ATOM     12  N   LIG    1        5.348   1.404   2.382  0.00  0.00    -0.334 N 
ATOM     13  C   LIG    1        4.097   1.006   1.993  0.00  0.00    +0.115 A 
BRANCH  12  14
ATOM     14  C   LIG    1        5.713   1.928   3.684  0.00  0.00    +0.150 C 
BRANCH  14  15
ATOM     15  C   LIG    1        6.601   0.976   4.479  0.00  0.00    +0.177 C 
BRANCH  15  16
ATOM     16  O   LIG    1        7.954   1.043   4.036  0.00  0.00    -0.393 OA
ATOM     17  H   LIG    1        8.341   1.871   4.370  0.00  0.00    +0.209 HD
ENDBRANCH  15  16
ENDBRANCH  14  15
ENDBRANCH  12  14
ENDBRANCH   7   9
BRANCH   5  18
ATOM     18  C   LIG    1       -0.463  -0.858  -0.069  0.00  0.00    +0.262 C 
ATOM     19  N   LIG    1       -1.429  -1.351  -0.927  0.00  0.00    -0.228 N 
ATOM     20  H   LIG    1       -1.317  -1.257  -1.941  0.00  0.00    +0.171 HD
ATOM     21  O   LIG    1       -0.714  -0.629   1.115  0.00  0.00    -0.269 OA
BRANCH  19  22
ATOM     22  N   LIG    1       -2.876  -1.253  -0.424  0.00  0.00    -0.112 NA
ATOM     23  H   LIG    1       -2.876  -0.935   0.559  0.00  0.00    +0.171 HD
BRANCH  22  24
ATOM     24  S   LIG    1       -3.847  -0.185  -1.350  0.00  0.00    +0.047 S 
ATOM     25  O   LIG    1       -3.293  -0.202  -2.690  0.00  0.00    -0.157 OA
ATOM     26  O   LIG    1       -3.939   1.035  -0.585  0.00  0.00    -0.157 OA
BRANCH  24  27
ATOM     27  C   LIG    1       -5.417  -1.082  -1.353  0.00  0.00    +0.154 C 
ATOM     28  C   LIG    1       -5.992  -1.258   0.050  0.00  0.00    +0.056 C 
ATOM     29  C   LIG    1       -6.603   0.028   0.603  0.00  0.00    +0.161 C 
ATOM     30  O   LIG    1       -7.046   0.925  -0.411  0.00  0.00    -0.380 OA
ATOM     31  C   LIG    1       -7.560   0.269  -1.558  0.00  0.00    +0.161 C 
ATOM     32  C   LIG    1       -6.427  -0.423  -2.303  0.00  0.00    +0.056 C 
ENDBRANCH  24  27
ENDBRANCH  22  24
ENDBRANCH  19  22
ENDBRANCH   5  18
TORSDOF 8