REMARK  Name = BDB039621
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.637  -0.859   0.185  0.00  0.00    -0.324 N 
ATOM      2  C   LIG    1        0.864   0.377  -0.015  0.00  0.00    +0.120 C 
ATOM      3  C   LIG    1        0.288   0.444  -1.454  0.00  0.00    +0.103 C 
ATOM      4  N   LIG    1       -0.398  -0.772  -1.918  0.00  0.00    -0.295 NA
ATOM      5  C   LIG    1       -0.427  -1.831  -0.907  0.00  0.00    +0.103 C 
ATOM      6  C   LIG    1        0.967  -2.095  -0.280  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  11
ATOM      7  C   LIG    1        5.561  -1.079   1.663  0.00  0.00    +0.129 A 
ATOM      8  N   LIG    1        4.891  -2.229   1.459  0.00  0.00    -0.213 NA
ATOM      9  C   LIG    1        3.620  -2.120   0.997  0.00  0.00    +0.235 A 
ATOM     10  F   LIG    1        2.986  -3.299   0.850  0.00  0.00    -0.182 F 
ATOM     11  C   LIG    1        2.936  -0.918   0.684  0.00  0.00    +0.085 A 
ATOM     12  C   LIG    1        3.703   0.237   0.917  0.00  0.00    +0.030 A 
ATOM     13  C   LIG    1        5.012   0.168   1.412  0.00  0.00    +0.035 A 
BRANCH   7  17
ATOM     14  C   LIG    1        9.293  -0.473   1.929  0.00  0.00    +0.128 C 
ATOM     15  N   LIG    1        7.892  -0.332   1.615  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1        7.652   0.126   0.745  0.00  0.00    +0.149 HD
ATOM     17  C   LIG    1        6.965  -1.205   2.175  0.00  0.00    +0.262 C 
ATOM     18  O   LIG    1        7.259  -2.046   3.019  0.00  0.00    -0.269 OA
ENDBRANCH   7  17
ENDBRANCH   1  11
BRANCH   4  19
ATOM     19  C   LIG    1       -1.643  -0.560  -2.651  0.00  0.00    +0.119 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -2.841  -0.112  -1.834  0.00  0.00    -0.031 A 
ATOM     21  C   LIG    1       -3.135   1.253  -1.677  0.00  0.00    +0.031 A 
ATOM     22  C   LIG    1       -4.237   1.654  -0.917  0.00  0.00    +0.050 A 
ATOM     23  N   LIG    1       -4.511   3.035  -0.779  0.00  0.00    -0.319 N 
ATOM     24  H   LIG    1       -3.918   3.726  -1.218  0.00  0.00    +0.169 HD
ATOM     25  C   LIG    1       -5.559   3.544  -0.023  0.00  0.00    +0.292 A 
ATOM     26  C   LIG    1       -6.367   2.523   0.595  0.00  0.00    +0.199 A 
ATOM     27  C   LIG    1       -6.179   1.160   0.496  0.00  0.00    +0.035 A 
ATOM     28  C   LIG    1       -7.204   0.561   1.262  0.00  0.00    +0.050 A 
ATOM     29  C   LIG    1       -7.950   1.602   1.775  0.00  0.00    +0.196 A 
ATOM     30  O   LIG    1       -7.443   2.805   1.380  0.00  0.00    -0.457 OA
ATOM     31  O   LIG    1       -5.732   4.757   0.059  0.00  0.00    -0.264 OA
ATOM     32  C   LIG    1       -5.063   0.689  -0.296  0.00  0.00    +0.009 A 
ATOM     33  C   LIG    1       -4.786  -0.666  -0.459  0.00  0.00    +0.011 A 
ATOM     34  C   LIG    1       -3.684  -1.061  -1.226  0.00  0.00    +0.005 A 
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 4