REMARK  Name = BDB008591
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.859  -1.165  -1.945  0.00  0.00    -0.263 N 
ATOM      2  C   LIG    1        1.877  -1.661  -1.125  0.00  0.00    +0.072 A 
ATOM      3  C   LIG    1        2.552  -2.416  -0.172  0.00  0.00    +0.058 A 
ATOM      4  C   LIG    1        1.809  -3.055   0.828  0.00  0.00    +0.135 A 
ATOM      5  C   LIG    1        0.417  -2.930   0.856  0.00  0.00    +0.044 A 
ATOM      6  C   LIG    1       -0.265  -2.171  -0.108  0.00  0.00    -0.023 A 
ATOM      7  F   LIG    1        2.420  -3.792   1.766  0.00  0.00    -0.205 F 
ATOM      8  C   LIG    1        3.923  -2.307  -0.516  0.00  0.00    +0.070 A 
ATOM      9  C   LIG    1        5.080  -2.918   0.181  0.00  0.00    +0.068 C 
ATOM     10  C   LIG    1        0.479  -1.519  -1.116  0.00  0.00    +0.033 A 
ATOM     11  N   LIG    1        4.105  -1.548  -1.605  0.00  0.00    -0.175 NA
ENDROOT
BRANCH   6  12
ATOM     12  C   LIG    1       -1.788  -2.012  -0.101  0.00  0.00    +0.104 C 
ATOM     13  C   LIG    1       -2.574  -3.011   0.762  0.00  0.00    +0.033 C 
BRANCH  12  14
ATOM     14  N   LIG    1       -2.207  -0.615   0.173  0.00  0.00    -0.289 N 
ATOM     15  C   LIG    1       -1.914  -0.064   1.434  0.00  0.00    +0.246 C 
ATOM     16  O   LIG    1       -1.261  -0.680   2.282  0.00  0.00    -0.273 OA
BRANCH  15  17
ATOM     17  C   LIG    1       -2.474   1.341   1.763  0.00  0.00    +0.217 C 
ATOM     18  O   LIG    1       -1.617   2.057   2.676  0.00  0.00    -0.365 OA
ATOM     19  C   LIG    1       -2.037   1.915   4.035  0.00  0.00    +0.176 C 
ATOM     20  C   LIG    1       -3.428   2.541   4.235  0.00  0.00    +0.109 C 
ATOM     21  N   LIG    1       -4.355   2.363   3.097  0.00  0.00    -0.311 NA
ATOM     22  H   LIG    1       -4.260   3.192   2.506  0.00  0.00    +0.122 HD
ATOM     23  C   LIG    1       -3.921   1.201   2.299  0.00  0.00    +0.122 C 
ENDBRANCH  15  17
BRANCH  14  24
ATOM     24  C   LIG    1       -3.160  -0.026  -0.745  0.00  0.00    +0.077 C 
ATOM     25  C   LIG    1       -2.820   1.210  -1.542  0.00  0.00    +0.024 C 
ATOM     26  C   LIG    1       -3.019  -0.091  -2.248  0.00  0.00    +0.024 C 
ENDBRANCH  14  24
ENDBRANCH  12  14
ENDBRANCH   6  12
BRANCH   1  27
ATOM     27  C   LIG    1        2.682  -0.313  -3.105  0.00  0.00    +0.146 C 
BRANCH  27  28
ATOM     28  C   LIG    1        2.534   1.165  -2.763  0.00  0.00    +0.051 C 
BRANCH  28  29
ATOM     29  C   LIG    1        3.766   1.744  -2.071  0.00  0.00    +0.161 C 
BRANCH  29  31
ATOM     30  C   LIG    1        4.116   3.906  -2.990  0.00  0.00    +0.193 C 
ATOM     31  O   LIG    1        3.606   3.154  -1.898  0.00  0.00    -0.383 OA
ENDBRANCH  29  31
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH   1  27
TORSDOF 8