REMARK  Name = BDB045687
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        3.768  -0.128  -0.087  0.00  0.00    +0.122 A 
ATOM      2  C   LIG    1        2.935   0.998  -0.150  0.00  0.00    +0.074 A 
ATOM      3  C   LIG    1        1.553   0.893  -0.193  0.00  0.00    +0.077 A 
ATOM      4  N   LIG    1        0.808   2.003  -0.261  0.00  0.00    -0.239 NA
ATOM      5  CA  LIG    1       -0.555   1.924  -0.317  0.00  0.00    +0.158 A 
ATOM      6  C   LIG    1       -1.214   0.682  -0.262  0.00  0.00    +0.040 A 
ATOM      7  C   LIG    1       -0.414  -0.467  -0.201  0.00  0.00    +0.059 A 
ATOM      8  N   LIG    1       -1.258  -1.551  -0.183  0.00  0.00    -0.352 N 
ATOM      9  H   LIG    1       -0.965  -2.517  -0.150  0.00  0.00    +0.166 HD
ATOM     10  C   LIG    1       -2.573  -1.158  -0.176  0.00  0.00    +0.066 A 
ATOM     11  C   LIG    1       -3.743  -1.926  -0.131  0.00  0.00    +0.065 A 
ATOM     12 CL   LIG    1       -3.674  -3.643  -0.091  0.00  0.00    -0.081 Cl
ATOM     13  C   LIG    1       -4.971  -1.267  -0.113  0.00  0.00    +0.022 A 
ATOM     14  C   LIG    1       -5.022   0.123  -0.133  0.00  0.00    +0.002 A 
ATOM     15  C   LIG    1       -3.844   0.880  -0.180  0.00  0.00    +0.011 A 
ATOM     16  C   LIG    1       -2.585   0.237  -0.214  0.00  0.00    +0.011 A 
ATOM     17  C   LIG    1        0.998  -0.398  -0.169  0.00  0.00    +0.025 A 
ATOM     18  C   LIG    1        1.815  -1.544  -0.106  0.00  0.00    +0.015 A 
ATOM     19  C   LIG    1        3.202  -1.401  -0.066  0.00  0.00    +0.046 A 
ENDROOT
BRANCH   1  21
ATOM     20  C   LIG    1        6.001  -0.947   0.020  0.00  0.00    +0.277 C 
ATOM     21  O   LIG    1        5.106   0.156  -0.053  0.00  0.00    -0.495 OA
ENDBRANCH   1  21
BRANCH   5  22
ATOM     22  C   LIG    1       -1.259   3.219  -0.447  0.00  0.00    +0.356 C 
ATOM     23  O   LIG    1       -1.041   4.237   0.184  0.00  0.00    -0.243 OA
BRANCH  22  24
ATOM     24  OXT LIG    1       -2.168   3.207  -1.443  0.00  0.00    -0.476 OA
ATOM     25  HXT LIG    1       -2.464   4.141  -1.489  0.00  0.00    +0.295 HD
ENDBRANCH  22  24
ENDBRANCH   5  22
TORSDOF 3