REMARK  Name = BDB006891
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.485  -0.812  -1.628  0.00  0.00    +0.234 C 
ATOM      2  N   LIG    1        0.139  -1.222  -0.459  0.00  0.00    -0.269 N 
ATOM      3  C   LIG    1        1.521  -1.441  -0.298  0.00  0.00    +0.047 A 
ATOM      4  C   LIG    1        1.795  -1.855   1.002  0.00  0.00    -0.001 A 
ATOM      5  C   LIG    1        3.099  -2.122   1.355  0.00  0.00    +0.120 A 
ATOM      6  N   LIG    1        4.125  -1.988   0.489  0.00  0.00    -0.221 NA
ATOM      7  C   LIG    1        3.825  -1.570  -0.767  0.00  0.00    +0.222 A 
ATOM      8  C   LIG    1        0.543  -1.985   1.825  0.00  0.00    +0.009 C 
ATOM      9  C   LIG    1        0.233  -3.459   2.112  0.00  0.00    +0.017 C 
ATOM     10  C   LIG    1        0.618  -1.191   3.132  0.00  0.00    +0.017 C 
ATOM     11  C   LIG    1        2.539  -1.302  -1.220  0.00  0.00    +0.091 A 
ATOM     12  C   LIG    1       -0.507  -1.377   0.861  0.00  0.00    +0.124 C 
ATOM     13  O   LIG    1        0.100  -0.630  -2.699  0.00  0.00    -0.274 OA
ENDROOT
BRANCH   1  14
ATOM     14  C   LIG    1       -2.012  -0.624  -1.576  0.00  0.00    +0.181 C 
BRANCH  14  16
ATOM     15  C   LIG    1       -3.886   0.454  -0.399  0.00  0.00    +0.097 C 
ATOM     16  N   LIG    1       -2.412   0.436  -0.634  0.00  0.00    -0.286 NA
ATOM     17  C   LIG    1       -1.939   1.768  -1.054  0.00  0.00    +0.103 C 
ATOM     18  C   LIG    1       -2.197   2.826   0.059  0.00  0.00    +0.065 C 
ATOM     19  C   LIG    1       -2.166   4.239  -0.518  0.00  0.00    +0.025 C 
ATOM     20  N   LIG    1       -3.450   2.627   0.826  0.00  0.00    -0.311 NA
ATOM     21  H   LIG    1       -3.209   1.994   1.600  0.00  0.00    +0.122 HD
ATOM     22  C   LIG    1       -4.413   1.868   0.011  0.00  0.00    +0.102 C 
BRANCH  15  23
ATOM     23  C   LIG    1       -4.271  -0.584   0.689  0.00  0.00    +0.179 C 
BRANCH  23  25
ATOM     24  C   LIG    1       -3.997  -1.229   2.943  0.00  0.00    +0.194 C 
ATOM     25  O   LIG    1       -3.624  -0.299   1.936  0.00  0.00    -0.381 OA
ENDBRANCH  23  25
ENDBRANCH  15  23
ENDBRANCH  14  16
ENDBRANCH   1  14
BRANCH   7  26
ATOM     26  O   LIG    1        4.897  -1.489  -1.634  0.00  0.00    -0.438 OA
BRANCH  26  27
ATOM     27  C   LIG    1        5.173  -0.240  -2.141  0.00  0.00    +0.130 A 
ATOM     28  C   LIG    1        5.188   0.915  -1.356  0.00  0.00    +0.046 A 
ATOM     29  C   LIG    1        5.507   2.145  -1.935  0.00  0.00    +0.004 A 
ATOM     30  C   LIG    1        5.823   2.216  -3.292  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1        5.830   1.058  -4.070  0.00  0.00    +0.004 A 
ATOM     32  C   LIG    1        5.512  -0.172  -3.493  0.00  0.00    +0.046 A 
ENDBRANCH  26  27
ENDBRANCH   7  26
TORSDOF 6