REMARK  Name = BDB045689
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        3.770  -0.108  -0.124  0.00  0.00    +0.122 A 
ATOM      2  C   LIG    1        2.933   1.016  -0.163  0.00  0.00    +0.074 A 
ATOM      3  C   LIG    1        1.550   0.908  -0.195  0.00  0.00    +0.077 A 
ATOM      4  N   LIG    1        0.801   2.016  -0.240  0.00  0.00    -0.239 NA
ATOM      5  CA  LIG    1       -0.561   1.933  -0.284  0.00  0.00    +0.158 A 
ATOM      6  C   LIG    1       -1.215   0.687  -0.241  0.00  0.00    +0.040 A 
ATOM      7  C   LIG    1       -0.411  -0.459  -0.204  0.00  0.00    +0.059 A 
ATOM      8  N   LIG    1       -1.253  -1.545  -0.193  0.00  0.00    -0.353 N 
ATOM      9  H   LIG    1       -0.953  -2.509  -0.177  0.00  0.00    +0.166 HD
ATOM     10  C   LIG    1       -2.570  -1.160  -0.168  0.00  0.00    +0.061 A 
ATOM     11  C   LIG    1       -3.741  -1.932  -0.123  0.00  0.00    +0.037 A 
ATOM     12  I   LIG    1       -3.684  -4.008  -0.105  0.00  0.00    -0.042 I 
ATOM     13  C   LIG    1       -4.969  -1.268  -0.085  0.00  0.00    +0.016 A 
ATOM     14  C   LIG    1       -5.019   0.122  -0.086  0.00  0.00    +0.002 A 
ATOM     15  C   LIG    1       -3.842   0.879  -0.132  0.00  0.00    +0.011 A 
ATOM     16  C   LIG    1       -2.584   0.236  -0.186  0.00  0.00    +0.011 A 
ATOM     17  C   LIG    1        1.000  -0.386  -0.184  0.00  0.00    +0.025 A 
ATOM     18  C   LIG    1        1.822  -1.530  -0.145  0.00  0.00    +0.015 A 
ATOM     19  C   LIG    1        3.209  -1.383  -0.116  0.00  0.00    +0.046 A 
ENDROOT
BRANCH   1  21
ATOM     20  C   LIG    1        6.006  -0.921  -0.049  0.00  0.00    +0.277 C 
ATOM     21  O   LIG    1        5.107   0.180  -0.098  0.00  0.00    -0.495 OA
ENDBRANCH   1  21
BRANCH   5  22
ATOM     22  C   LIG    1       -1.272   3.225  -0.389  0.00  0.00    +0.356 C 
ATOM     23  O   LIG    1       -1.057   4.233   0.261  0.00  0.00    -0.243 OA
BRANCH  22  24
ATOM     24  OXT LIG    1       -2.182   3.228  -1.384  0.00  0.00    -0.476 OA
ATOM     25  HXT LIG    1       -2.484   4.160  -1.411  0.00  0.00    +0.295 HD
ENDBRANCH  22  24
ENDBRANCH   5  22
TORSDOF 3