REMARK  Name = BDB012639
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.084   2.743  -2.655  0.00  0.00    +0.150 C 
ATOM      2  N   LIG    1        0.160   2.224  -1.676  0.00  0.00    -0.333 N 
ATOM      3  C   LIG    1       -0.049   0.899  -1.351  0.00  0.00    +0.081 A 
ATOM      4  C   LIG    1       -1.030   0.944  -0.363  0.00  0.00    +0.115 A 
ATOM      5  N   LIG    1       -1.417   2.253  -0.124  0.00  0.00    -0.234 NA
ATOM      6  C   LIG    1       -0.680   2.989  -0.920  0.00  0.00    +0.200 A 
ENDROOT
BRANCH   3   7
ATOM      7  C   LIG    1        0.667  -0.214  -1.976  0.00  0.00    +0.042 A 
ATOM      8  C   LIG    1        2.033  -0.444  -1.738  0.00  0.00    +0.132 A 
ATOM      9  C   LIG    1        2.709  -1.482  -2.379  0.00  0.00    +0.084 A 
ATOM     10  C   LIG    1        2.004  -2.319  -3.234  0.00  0.00    +0.127 A 
ATOM     11  F   LIG    1        2.643  -3.325  -3.845  0.00  0.00    -0.205 F 
ATOM     12  C   LIG    1        0.647  -2.129  -3.469  0.00  0.00    +0.039 A 
ATOM     13  C   LIG    1       -0.021  -1.075  -2.844  0.00  0.00    +0.016 A 
BRANCH   8  14
ATOM     14  O   LIG    1        2.756   0.389  -0.921  0.00  0.00    -0.491 OA
BRANCH  14  15
ATOM     15  C   LIG    1        2.729  -0.099   0.426  0.00  0.00    +0.232 C 
BRANCH  15  16
ATOM     16  C   LIG    1        3.277   0.976   1.314  0.00  0.00    +0.027 C 
ATOM     17  C   LIG    1        3.956   0.627   2.614  0.00  0.00    +0.007 C 
ATOM     18  C   LIG    1        4.765   1.166   1.465  0.00  0.00    +0.007 C 
ENDBRANCH  15  16
ENDBRANCH  14  15
ENDBRANCH   8  14
ENDBRANCH   3   7
BRANCH   4  19
ATOM     19  C   LIG    1       -1.607  -0.182   0.372  0.00  0.00    +0.092 A 
ATOM     20  N   LIG    1       -1.025  -1.398   0.232  0.00  0.00    -0.253 NA
ATOM     21  C   LIG    1       -1.558  -2.427   0.919  0.00  0.00    +0.112 A 
ATOM     22  C   LIG    1       -2.653  -2.307   1.754  0.00  0.00    +0.030 A 
ATOM     23  C   LIG    1       -3.251  -1.053   1.904  0.00  0.00    +0.010 A 
ATOM     24  C   LIG    1       -2.711   0.025   1.197  0.00  0.00    +0.040 A 
BRANCH  23  25
ATOM     25  C   LIG    1       -4.400  -0.914   2.781  0.00  0.00    +0.149 A 
ATOM     26  C   LIG    1       -5.137   0.210   3.062  0.00  0.00    +0.237 A 
ATOM     27  F   LIG    1       -4.985   1.456   2.599  0.00  0.00    -0.182 F 
ATOM     28  N   LIG    1       -6.091  -0.205   3.936  0.00  0.00    -0.232 N 
ATOM     29  H   LIG    1       -6.829   0.327   4.380  0.00  0.00    +0.193 HD
ATOM     30  N   LIG    1       -5.973  -1.516   4.197  0.00  0.00    -0.065 NA
ATOM     31  N   LIG    1       -4.939  -1.965   3.495  0.00  0.00    -0.127 NA
ENDBRANCH  23  25
ENDBRANCH   4  19
TORSDOF 6