REMARK  Name = BDB039598
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.005  -0.435   0.544  0.00  0.00    -0.326 N 
ATOM      2  C   LIG    1        0.934   0.326  -0.132  0.00  0.00    +0.120 C 
ATOM      3  C   LIG    1       -0.401   0.149   0.634  0.00  0.00    +0.103 C 
ATOM      4  N   LIG    1       -0.780  -1.276   0.823  0.00  0.00    -0.295 NA
ATOM      5  C   LIG    1        0.339  -1.984   1.494  0.00  0.00    +0.103 C 
ATOM      6  C   LIG    1        1.667  -1.859   0.709  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  11
ATOM      7  C   LIG    1        5.842   0.727  -0.586  0.00  0.00    +0.126 A 
ATOM      8  N   LIG    1        5.242  -0.223  -1.341  0.00  0.00    -0.245 NA
ATOM      9  C   LIG    1        3.982  -0.618  -1.004  0.00  0.00    +0.060 A 
ATOM     10  C   LIG    1        3.407  -1.646  -1.931  0.00  0.00    +0.067 C 
ATOM     11  C   LIG    1        3.290  -0.102   0.106  0.00  0.00    +0.051 A 
ATOM     12  C   LIG    1        3.953   0.891   0.848  0.00  0.00    +0.027 A 
ATOM     13  C   LIG    1        5.235   1.314   0.510  0.00  0.00    +0.035 A 
BRANCH   7  17
ATOM     14  C   LIG    1        9.506   1.627  -0.251  0.00  0.00    +0.128 C 
ATOM     15  N   LIG    1        8.117   1.373   0.038  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1        7.884   1.018   0.956  0.00  0.00    +0.149 HD
ATOM     17  C   LIG    1        7.226   1.130  -1.000  0.00  0.00    +0.262 C 
ATOM     18  O   LIG    1        7.540   1.219  -2.182  0.00  0.00    -0.269 OA
ENDBRANCH   7  17
ENDBRANCH   1  11
BRANCH   4  19
ATOM     19  C   LIG    1       -2.008  -1.401   1.626  0.00  0.00    +0.122 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -3.248  -0.959   0.883  0.00  0.00    +0.004 A 
ATOM     21  C   LIG    1       -4.105  -0.001   1.436  0.00  0.00    +0.153 A 
ATOM     22  F   LIG    1       -3.819   0.545   2.629  0.00  0.00    -0.203 F 
ATOM     23  C   LIG    1       -5.258   0.403   0.766  0.00  0.00    +0.104 A 
ATOM     24  N   LIG    1       -6.110   1.369   1.329  0.00  0.00    -0.317 N 
ATOM     25  H   LIG    1       -5.880   1.774   2.231  0.00  0.00    +0.169 HD
ATOM     26  C   LIG    1       -7.266   1.821   0.729  0.00  0.00    +0.276 A 
ATOM     27  C   LIG    1       -7.560   1.229  -0.542  0.00  0.00    +0.150 A 
ATOM     28  N   LIG    1       -6.735   0.285  -1.097  0.00  0.00    -0.224 N 
ATOM     29  N   LIG    1       -7.164  -0.166  -2.296  0.00  0.00    -0.173 NA
ATOM     30  C   LIG    1       -8.294   0.519  -2.498  0.00  0.00    +0.155 A 
ATOM     31  C   LIG    1       -8.587   1.399  -1.439  0.00  0.00    +0.091 A 
ATOM     32 CL   LIG    1       -9.935   2.420  -1.357  0.00  0.00    -0.080 Cl
ATOM     33  O   LIG    1       -7.957   2.668   1.286  0.00  0.00    -0.266 OA
ATOM     34  C   LIG    1       -5.560  -0.165  -0.474  0.00  0.00    +0.092 A 
ATOM     35  C   LIG    1       -4.730  -1.126  -1.050  0.00  0.00    +0.030 A 
ATOM     36  C   LIG    1       -3.577  -1.521  -0.366  0.00  0.00    +0.010 A 
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 4