REMARK  Name = BDB049638
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.206  -0.568  -1.016  0.00  0.00    -0.278 N 
ATOM      2  C   LIG    1        1.185   0.269  -0.459  0.00  0.00    +0.307 C 
ATOM      3  N   LIG    1        2.478  -0.144  -0.713  0.00  0.00    -0.269 N 
ATOM      4  H   LIG    1        2.573  -1.133  -0.893  0.00  0.00    +0.156 HD
ATOM      5  O   LIG    1        0.904   1.259   0.208  0.00  0.00    -0.252 OA
ENDROOT
BRANCH   1   9
ATOM      6  N   LIG    1       -3.549   0.988   0.435  0.00  0.00    -0.300 NA
ATOM      7  C   LIG    1       -3.039  -0.246   1.045  0.00  0.00    +0.086 C 
ATOM      8  C   LIG    1       -1.533  -0.394   0.812  0.00  0.00    +0.038 C 
ATOM      9  C   LIG    1       -1.220  -0.352  -0.690  0.00  0.00    +0.080 C 
ATOM     10  C   LIG    1       -1.799   0.917  -1.319  0.00  0.00    +0.038 C 
ATOM     11  C   LIG    1       -3.293   1.034  -1.010  0.00  0.00    +0.086 C 
BRANCH   6  12
ATOM     12  C   LIG    1       -4.950   1.314   0.771  0.00  0.00    +0.054 C 
ATOM     13  C   LIG    1       -5.958   0.198   0.459  0.00  0.00    +0.024 C 
BRANCH  12  14
ATOM     14  C   LIG    1       -5.109   1.758   2.245  0.00  0.00    +0.018 C 
BRANCH  14  16
ATOM     15  C   LIG    1       -4.465   3.400   4.048  0.00  0.00    +0.004 C 
ATOM     16  C   LIG    1       -4.210   2.941   2.620  0.00  0.00    -0.002 C 
ENDBRANCH  14  16
ENDBRANCH  12  14
ENDBRANCH   6  12
ENDBRANCH   1   9
BRANCH   3  17
ATOM     17  C   LIG    1        3.669   0.548  -0.426  0.00  0.00    +0.035 A 
ATOM     18  C   LIG    1        4.867  -0.171  -0.517  0.00  0.00    +0.037 A 
ATOM     19  C   LIG    1        6.111   0.441  -0.261  0.00  0.00    +0.074 A 
ATOM     20  C   LIG    1        6.141   1.802   0.087  0.00  0.00    +0.064 A 
ATOM     21  C   LIG    1        4.944   2.523   0.167  0.00  0.00    +0.021 A 
ATOM     22  C   LIG    1        3.718   1.901  -0.092  0.00  0.00    +0.024 A 
BRANCH  19  23
ATOM     23  C   LIG    1        7.384  -0.362  -0.362  0.00  0.00    +0.419 C 
ATOM     24  F   LIG    1        8.068  -0.410   0.811  0.00  0.00    -0.166 F 
ATOM     25  F   LIG    1        7.172  -1.661  -0.718  0.00  0.00    -0.166 F 
ATOM     26  F   LIG    1        8.242   0.136  -1.292  0.00  0.00    -0.166 F 
ENDBRANCH  19  23
BRANCH  20  27
ATOM     27  C   LIG    1        7.376   2.483   0.362  0.00  0.00    +0.100 C 
ATOM     28  N   LIG    1        8.373   3.033   0.581  0.00  0.00    -0.191 NA
ENDBRANCH  20  27
ENDBRANCH   3  17
BRANCH   1  29
ATOM     29  C   LIG    1        0.478  -1.348  -2.231  0.00  0.00    +0.144 C 
BRANCH  29  30
ATOM     30  C   LIG    1        1.083  -2.709  -1.965  0.00  0.00    -0.030 A 
ATOM     31  C   LIG    1        2.062  -3.213  -2.836  0.00  0.00    +0.005 A 
ATOM     32  C   LIG    1        2.633  -4.468  -2.616  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1        2.225  -5.238  -1.530  0.00  0.00    +0.000 A 
ATOM     34  C   LIG    1        1.242  -4.758  -0.668  0.00  0.00    +0.000 A 
ATOM     35  C   LIG    1        0.669  -3.504  -0.887  0.00  0.00    +0.005 A 
ENDBRANCH  29  30
ENDBRANCH   1  29
TORSDOF 9