REMARK  Name = BDB042596
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.039  -0.190   1.445  0.00  0.00    +0.216 C 
ATOM      2  N   LIG    1       -1.288  -0.231   0.830  0.00  0.00    -0.297 N 
ATOM      3  C   LIG    1       -1.732   0.729  -0.181  0.00  0.00    +0.113 C 
ATOM      4  C   LIG    1       -3.240   0.980  -0.098  0.00  0.00    +0.054 C 
ATOM      5  C   LIG    1       -4.019  -0.304   0.018  0.00  0.00    -0.041 C 
ATOM      6  C   LIG    1       -3.409  -1.425   0.446  0.00  0.00    -0.004 C 
ATOM      7  C   LIG    1       -1.965  -1.524   0.843  0.00  0.00    +0.135 C 
ATOM      8  O   LIG    1        0.401  -1.148   2.086  0.00  0.00    -0.276 OA
ENDROOT
BRANCH   5   9
ATOM      9  C   LIG    1       -5.455  -0.289  -0.328  0.00  0.00    -0.018 A 
ATOM     10  C   LIG    1       -6.281   0.768   0.089  0.00  0.00    +0.027 A 
ATOM     11  C   LIG    1       -7.643   0.795  -0.248  0.00  0.00    +0.055 A 
ATOM     12  C   LIG    1       -8.191  -0.235  -1.012  0.00  0.00    +0.057 A 
ATOM     13  C   LIG    1       -7.373  -1.276  -1.430  0.00  0.00    +0.125 A 
ATOM     14  F   LIG    1       -7.895  -2.264  -2.169  0.00  0.00    -0.205 F 
ATOM     15  C   LIG    1       -6.022  -1.312  -1.099  0.00  0.00    +0.046 A 
BRANCH  11  16
ATOM     16  C   LIG    1       -8.468   1.881   0.191  0.00  0.00    +0.099 C 
ATOM     17  N   LIG    1       -9.130   2.765   0.546  0.00  0.00    -0.191 NA
ENDBRANCH  11  16
ENDBRANCH   5   9
BRANCH   1  18
ATOM     18  C   LIG    1        0.761   1.098   1.311  0.00  0.00    +0.102 C 
BRANCH  18  19
ATOM     19  C   LIG    1        2.103   1.059   2.053  0.00  0.00    +0.062 C 
BRANCH  19  27
ATOM     20  C   LIG    1        6.633   2.202  -0.543  0.00  0.00    +0.044 C 
ATOM     21  C   LIG    1        6.390   0.717  -0.572  0.00  0.00    -0.040 A 
ATOM     22  C   LIG    1        5.263   0.123   0.035  0.00  0.00    -0.008 A 
ATOM     23  C   LIG    1        5.106  -1.277  -0.033  0.00  0.00    +0.049 A 
ATOM     24  C   LIG    1        3.925  -1.912   0.603  0.00  0.00    +0.257 A 
ATOM     25  N   LIG    1        3.047  -1.063   1.236  0.00  0.00    -0.326 N 
ATOM     26  H   LIG    1        2.236  -1.509   1.673  0.00  0.00    +0.169 HD
ATOM     27  C   LIG    1        3.178   0.303   1.305  0.00  0.00    +0.020 A 
ATOM     28  O   LIG    1        3.747  -3.124   0.558  0.00  0.00    -0.267 OA
ATOM     29  C   LIG    1        6.041  -2.082  -0.689  0.00  0.00    +0.052 A 
ATOM     30  C   LIG    1        7.140  -1.484  -1.280  0.00  0.00    +0.124 A 
ATOM     31  F   LIG    1        8.044  -2.242  -1.914  0.00  0.00    -0.205 F 
ATOM     32  C   LIG    1        4.238   0.907   0.742  0.00  0.00    +0.030 A 
ATOM     33  C   LIG    1        7.322  -0.105  -1.229  0.00  0.00    +0.042 A 
ENDBRANCH  19  27
ENDBRANCH  18  19
ENDBRANCH   1  18
TORSDOF 5