REMARK  Name = BDB013980
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.637  -0.845  -0.377  0.00  0.00    +0.160 C 
ATOM      2  C   LIG    1        0.429  -0.735   0.544  0.00  0.00    +0.240 C 
ATOM      3  O   LIG    1        0.546  -0.099   1.602  0.00  0.00    -0.273 OA
ATOM      4  N   LIG    1       -0.770  -1.343   0.168  0.00  0.00    -0.265 N 
ATOM      5  C   LIG    1       -1.032  -2.117  -1.028  0.00  0.00    +0.040 A 
ATOM      6  C   LIG    1       -0.081  -2.819  -1.799  0.00  0.00    -0.026 A 
ATOM      7  C   LIG    1       -0.514  -3.510  -2.966  0.00  0.00    +0.005 A 
ATOM      8  C   LIG    1       -1.840  -3.527  -3.379  0.00  0.00    +0.000 A 
ATOM      9  C   LIG    1       -2.778  -2.849  -2.631  0.00  0.00    +0.002 A 
ATOM     10  C   LIG    1        1.399  -3.006  -1.548  0.00  0.00    +0.039 C 
ATOM     11  C   LIG    1       -2.377  -2.162  -1.483  0.00  0.00    +0.024 A 
ATOM     12  C   LIG    1        2.046  -2.303  -0.380  0.00  0.00    +0.036 C 
ENDROOT
BRANCH   1  14
ATOM     13  C   LIG    1        3.785   0.382  -0.576  0.00  0.00    +0.230 C 
ATOM     14  N   LIG    1        2.694   0.003   0.167  0.00  0.00    -0.303 N 
ATOM     15  H   LIG    1        2.529   0.394   1.091  0.00  0.00    +0.149 HD
ATOM     16  O   LIG    1        3.965  -0.003  -1.732  0.00  0.00    -0.274 OA
BRANCH  13  17
ATOM     17  C   LIG    1        4.735   1.370   0.139  0.00  0.00    +0.137 C 
ATOM     18  C   LIG    1        4.290   2.786  -0.226  0.00  0.00    +0.034 C 
BRANCH  17  20
ATOM     19  C   LIG    1        7.114   1.958   0.278  0.00  0.00    +0.101 C 
ATOM     20  N   LIG    1        6.119   1.040  -0.245  0.00  0.00    -0.309 NA
ATOM     21  H   LIG    1        6.170   0.997  -1.266  0.00  0.00    +0.122 HD
ENDBRANCH  17  20
ENDBRANCH  13  17
ENDBRANCH   1  14
BRANCH   4  22
ATOM     22  C   LIG    1       -1.852  -1.207   1.155  0.00  0.00    +0.153 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -2.720   0.059   1.220  0.00  0.00    +0.020 A 
ATOM     24  C   LIG    1       -2.675   1.198   0.337  0.00  0.00    -0.009 A 
ATOM     25  C   LIG    1       -3.548   2.292   0.605  0.00  0.00    -0.017 A 
ATOM     26  C   LIG    1       -3.551   3.444  -0.202  0.00  0.00    +0.009 A 
ATOM     27  C   LIG    1       -2.705   3.559  -1.299  0.00  0.00    +0.016 A 
ATOM     28  C   LIG    1       -1.855   2.512  -1.595  0.00  0.00    +0.018 A 
ATOM     29 BR   LIG    1       -0.697   2.633  -3.086  0.00  0.00    -0.050 Br
ATOM     30  C   LIG    1       -4.436   2.249   1.681  0.00  0.00    +0.012 A 
ATOM     31  C   LIG    1       -4.496   1.143   2.518  0.00  0.00    +0.046 A 
ATOM     32  C   LIG    1       -1.843   1.359  -0.802  0.00  0.00    +0.024 A 
ATOM     33  C   LIG    1       -3.651   0.059   2.301  0.00  0.00    +0.125 A 
BRANCH  33  34
ATOM     34  O   LIG    1       -3.667  -1.074   3.083  0.00  0.00    -0.495 OA
ATOM     35  C   LIG    1       -4.429  -1.043   4.284  0.00  0.00    +0.277 C 
ENDBRANCH  33  34
ENDBRANCH  22  23
ENDBRANCH   4  22
TORSDOF 6