REMARK  Name = BDB006691
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        5.949  -3.511   0.477  0.00  0.00    +0.130 C 
ATOM      2  N   LIG    1        5.046  -2.398   0.566  0.00  0.00    -0.299 N 
ATOM      3  H   LIG    1        5.353  -1.507   0.957  0.00  0.00    +0.150 HD
ATOM      4  C   LIG    1        3.694  -2.527   0.339  0.00  0.00    +0.335 C 
ATOM      5  N   LIG    1        3.023  -1.313   0.611  0.00  0.00    -0.178 N 
ATOM      6  C   LIG    1        1.708  -0.993   0.514  0.00  0.00    +0.140 A 
ATOM      7  C   LIG    1        0.479  -1.599   0.148  0.00  0.00    +0.271 C 
ATOM      8  N   LIG    1       -0.500  -0.568   0.332  0.00  0.00    -0.253 N 
ATOM      9  C   LIG    1        0.133   0.710   0.790  0.00  0.00    +0.146 C 
ATOM     10  O   LIG    1        0.312  -2.745  -0.224  0.00  0.00    -0.268 OA
ATOM     11  C   LIG    1        1.551   0.308   0.883  0.00  0.00    +0.031 A 
ATOM     12  C   LIG    1        2.823   0.765   1.228  0.00  0.00    +0.067 A 
ATOM     13  C   LIG    1        3.230   2.110   1.700  0.00  0.00    +0.068 C 
ATOM     14  N   LIG    1        3.739  -0.210   1.072  0.00  0.00    -0.167 NA
ATOM     15  O   LIG    1        3.091  -3.519  -0.035  0.00  0.00    -0.248 OA
ENDROOT
BRANCH   8  16
ATOM     16  C   LIG    1       -1.879  -0.722   0.161  0.00  0.00    +0.054 A 
ATOM     17  C   LIG    1       -2.450  -1.849  -0.308  0.00  0.00    +0.112 A 
ATOM     18  N   LIG    1       -3.820  -1.986  -0.480  0.00  0.00    -0.316 N 
ATOM     19  C   LIG    1       -4.321  -3.251  -1.000  0.00  0.00    +0.152 C 
ATOM     20  C   LIG    1       -4.720  -0.969  -0.186  0.00  0.00    +0.254 A 
ATOM     21  O   LIG    1       -5.937  -1.051  -0.332  0.00  0.00    -0.267 OA
ATOM     22  C   LIG    1       -4.114   0.291   0.344  0.00  0.00    +0.016 A 
ATOM     23  C   LIG    1       -5.061   1.400   0.678  0.00  0.00    +0.049 C 
ATOM     24  C   LIG    1       -2.781   0.373   0.498  0.00  0.00    +0.033 A 
ENDBRANCH   8  16
BRANCH   9  25
ATOM     25  C   LIG    1        0.098   1.853  -0.208  0.00  0.00    -0.022 A 
ATOM     26  C   LIG    1        0.005   3.175   0.265  0.00  0.00    +0.007 A 
ATOM     27  C   LIG    1       -0.025   4.253  -0.624  0.00  0.00    +0.020 A 
ATOM     28  C   LIG    1        0.040   4.022  -1.996  0.00  0.00    +0.041 A 
ATOM     29 CL   LIG    1        0.004   5.350  -3.088  0.00  0.00    -0.084 Cl
ATOM     30  C   LIG    1        0.134   2.723  -2.486  0.00  0.00    +0.020 A 
ATOM     31  C   LIG    1        0.164   1.644  -1.598  0.00  0.00    +0.007 A 
ENDBRANCH   9  25
TORSDOF 2