REMARK  Name = BDB042587
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.440  -1.694  -0.270  0.00  0.00    +0.216 C 
ATOM      2  N   LIG    1        1.595  -1.060   0.158  0.00  0.00    -0.298 N 
ATOM      3  C   LIG    1        2.895  -1.694  -0.108  0.00  0.00    +0.126 C 
ATOM      4  C   LIG    1        3.924  -1.388   0.993  0.00  0.00    +0.124 C 
ATOM      5  N   LIG    1        4.126   0.068   1.193  0.00  0.00    -0.325 N 
ATOM      6  C   LIG    1        2.981   0.927   0.803  0.00  0.00    +0.124 C 
ATOM      7  C   LIG    1        1.636   0.189   0.933  0.00  0.00    +0.126 C 
ATOM      8  O   LIG    1        0.470  -2.738  -0.919  0.00  0.00    -0.276 OA
ENDROOT
BRANCH   5   9
ATOM      9  C   LIG    1        5.356   0.624   0.795  0.00  0.00    +0.066 A 
ATOM     10  C   LIG    1        6.134   0.167  -0.285  0.00  0.00    +0.146 A 
ATOM     11  F   LIG    1        5.711  -0.853  -1.048  0.00  0.00    -0.204 F 
ATOM     12  C   LIG    1        7.344   0.769  -0.634  0.00  0.00    +0.059 A 
ATOM     13  C   LIG    1        7.811   1.860   0.098  0.00  0.00    +0.055 A 
ATOM     14  C   LIG    1        7.058   2.342   1.171  0.00  0.00    +0.021 A 
ATOM     15  C   LIG    1        5.845   1.731   1.509  0.00  0.00    +0.027 A 
BRANCH  13  16
ATOM     16  C   LIG    1        9.052   2.485  -0.253  0.00  0.00    +0.099 C 
ATOM     17  N   LIG    1       10.056   2.993  -0.537  0.00  0.00    -0.191 NA
ENDBRANCH  13  16
ENDBRANCH   5   9
BRANCH   1  18
ATOM     18  C   LIG    1       -0.876  -1.030   0.099  0.00  0.00    +0.102 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -2.075  -1.894  -0.298  0.00  0.00    +0.062 C 
BRANCH  19  27
ATOM     20  C   LIG    1       -6.059   0.518  -2.910  0.00  0.00    +0.044 C 
ATOM     21  C   LIG    1       -6.348   0.513  -1.433  0.00  0.00    -0.040 A 
ATOM     22  C   LIG    1       -5.467  -0.062  -0.491  0.00  0.00    -0.008 A 
ATOM     23  C   LIG    1       -5.809  -0.029   0.876  0.00  0.00    +0.049 A 
ATOM     24  C   LIG    1       -4.890  -0.634   1.871  0.00  0.00    +0.257 A 
ATOM     25  N   LIG    1       -3.735  -1.195   1.377  0.00  0.00    -0.326 N 
ATOM     26  H   LIG    1       -3.136  -1.621   2.075  0.00  0.00    +0.169 HD
ATOM     27  C   LIG    1       -3.383  -1.227   0.049  0.00  0.00    +0.020 A 
ATOM     28  O   LIG    1       -5.140  -0.632   3.071  0.00  0.00    -0.267 OA
ATOM     29  C   LIG    1       -6.998   0.558   1.315  0.00  0.00    +0.052 A 
ATOM     30  C   LIG    1       -7.851   1.118   0.379  0.00  0.00    +0.124 A 
ATOM     31  F   LIG    1       -8.994   1.687   0.783  0.00  0.00    -0.205 F 
ATOM     32  C   LIG    1       -4.197  -0.697  -0.878  0.00  0.00    +0.030 A 
ATOM     33  C   LIG    1       -7.541   1.101  -0.978  0.00  0.00    +0.042 A 
ENDBRANCH  19  27
ENDBRANCH  18  19
ENDBRANCH   1  18
TORSDOF 5