REMARK  Name = BDB063872
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        0.563  -3.197   2.190  0.00  0.00    -0.268 OA
ATOM      2  C   LIG    1        0.361  -2.396   1.300  0.00  0.00    +0.269 C 
ATOM      3  C   LIG    1        1.308  -1.435   0.673  0.00  0.00    +0.130 C 
ATOM      4  C   LIG    1        2.586  -1.347   1.061  0.00  0.00    +0.041 C 
ATOM      5  N   LIG    1        0.645  -0.704  -0.289  0.00  0.00    -0.213 NA
ATOM      6  C   LIG    1       -0.573  -1.158  -0.266  0.00  0.00    +0.188 C 
ATOM      7  N   LIG    1       -0.791  -2.148   0.628  0.00  0.00    -0.253 N 
ATOM      8  H   LIG    1       -1.655  -2.611   0.840  0.00  0.00    +0.158 HD
ENDROOT
BRANCH   4   9
ATOM      9  C   LIG    1        3.605  -0.428   0.528  0.00  0.00    -0.022 A 
ATOM     10  C   LIG    1        4.581   0.063   1.412  0.00  0.00    +0.025 A 
ATOM     11  C   LIG    1        5.583   0.916   0.915  0.00  0.00    +0.039 A 
ATOM     12  C   LIG    1        5.644   1.278  -0.432  0.00  0.00    +0.078 A 
ATOM     13  N   LIG    1        6.688   2.123  -0.774  0.00  0.00    -0.247 NA
ATOM     14  C   LIG    1        7.399   2.394   0.296  0.00  0.00    +0.157 A 
ATOM     15  C   LIG    1        4.672   0.767  -1.311  0.00  0.00    +0.029 A 
ATOM     16  S   LIG    1        6.884   1.670   1.759  0.00  0.00    -0.075 S 
ATOM     17  C   LIG    1        3.668  -0.082  -0.824  0.00  0.00    +0.010 A 
ENDBRANCH   4   9
BRANCH   6  18
ATOM     18  N   LIG    1       -1.545  -0.676  -1.083  0.00  0.00    -0.308 N 
ATOM     19  H   LIG    1       -1.257   0.211  -1.492  0.00  0.00    +0.149 HD
BRANCH  18  20
ATOM     20  C   LIG    1       -2.988  -0.799  -0.854  0.00  0.00    +0.142 C 
ATOM     21  C   LIG    1       -3.450  -0.027   0.405  0.00  0.00    +0.267 C 
ATOM     22  F   LIG    1       -2.722   1.111   0.561  0.00  0.00    -0.204 F 
ATOM     23  F   LIG    1       -3.220  -0.788   1.508  0.00  0.00    -0.204 F 
ATOM     24  C   LIG    1       -4.919   0.347   0.348  0.00  0.00    +0.077 C 
ATOM     25  C   LIG    1       -5.229   1.253  -0.845  0.00  0.00    +0.006 C 
ATOM     26  C   LIG    1       -4.249   1.093  -2.010  0.00  0.00    +0.002 C 
ATOM     27  C   LIG    1       -3.730  -0.337  -2.124  0.00  0.00    +0.028 C 
ENDBRANCH  18  20
ENDBRANCH   6  18
TORSDOF 3