REMARK  Name = BDB044842
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.354  -0.649  -0.185  0.00  0.00    +0.145 A 
ATOM      2  N   LIG    1        1.063   0.492   0.125  0.00  0.00    -0.337 N 
ATOM      3  H   LIG    1        0.631   1.371   0.375  0.00  0.00    +0.167 HD
ATOM      4  C   LIG    1        2.399   0.225   0.035  0.00  0.00    +0.086 A 
ATOM      5  C   LIG    1        2.447  -1.110  -0.337  0.00  0.00    +0.178 A 
ATOM      6  N   LIG    1        3.602  -1.782  -0.538  0.00  0.00    -0.234 NA
ATOM      7  C   LIG    1        4.714  -1.042  -0.344  0.00  0.00    +0.113 A 
ATOM      8  C   LIG    1        4.745   0.299   0.029  0.00  0.00    +0.022 A 
ATOM      9  C   LIG    1        3.548   0.984   0.234  0.00  0.00    +0.031 A 
ATOM     10  N   LIG    1        1.192  -1.634  -0.469  0.00  0.00    -0.208 NA
ENDROOT
BRANCH   1  12
ATOM     11  C   LIG    1       -1.967   0.357   0.122  0.00  0.00    +0.131 A 
ATOM     12  C   LIG    1       -1.117  -0.730  -0.191  0.00  0.00    +0.059 A 
ATOM     13  C   LIG    1       -1.699  -1.966  -0.529  0.00  0.00    +0.015 A 
ATOM     14  C   LIG    1       -3.083  -2.133  -0.559  0.00  0.00    +0.001 A 
ATOM     15  C   LIG    1       -3.911  -1.062  -0.251  0.00  0.00    +0.004 A 
ATOM     16  C   LIG    1       -3.359   0.176   0.087  0.00  0.00    +0.046 A 
BRANCH  11  18
ATOM     17  C   LIG    1       -2.213   2.651   0.764  0.00  0.00    +0.277 C 
ATOM     18  O   LIG    1       -1.366   1.551   0.448  0.00  0.00    -0.494 OA
ENDBRANCH  11  18
ENDBRANCH   1  12
TORSDOF 2