REMARK  Name = BDB046042
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.961  -1.985   2.980  0.00  0.00    -0.308 N 
ATOM      2  H   LIG    1       -2.284  -1.114   3.394  0.00  0.00    +0.149 HD
ATOM      3  C   LIG    1       -2.883  -2.941   2.637  0.00  0.00    +0.215 C 
ATOM      4  O   LIG    1       -2.616  -3.936   1.971  0.00  0.00    -0.276 OA
ENDROOT
BRANCH   1   5
ATOM      5  C   LIG    1       -0.634  -1.938   2.389  0.00  0.00    +0.184 C 
BRANCH   5   6
ATOM      6  C   LIG    1       -0.321  -0.477   2.086  0.00  0.00    +0.180 C 
ATOM      7  O   LIG    1       -1.019   0.434   2.538  0.00  0.00    -0.290 OA
BRANCH   6  11
ATOM      8  C   LIG    1        3.070   0.576  -0.381  0.00  0.00    -0.018 A 
ATOM      9  C   LIG    1        2.821  -0.767  -0.051  0.00  0.00    +0.009 A 
ATOM     10  C   LIG    1        1.733  -1.131   0.752  0.00  0.00    +0.012 A 
ATOM     11  C   LIG    1        0.866  -0.150   1.242  0.00  0.00    +0.019 A 
ATOM     12  C   LIG    1        1.107   1.193   0.929  0.00  0.00    +0.012 A 
ATOM     13  C   LIG    1        2.196   1.549   0.126  0.00  0.00    +0.009 A 
BRANCH   8  17
ATOM     14  C   LIG    1        6.392   1.666  -2.890  0.00  0.00    +0.120 A 
ATOM     15  C   LIG    1        6.590   0.890  -1.748  0.00  0.00    +0.046 A 
ATOM     16  C   LIG    1        5.513   0.534  -0.929  0.00  0.00    +0.012 A 
ATOM     17  C   LIG    1        4.209   0.949  -1.235  0.00  0.00    -0.018 A 
ATOM     18  C   LIG    1        4.023   1.731  -2.388  0.00  0.00    +0.012 A 
ATOM     19  C   LIG    1        5.102   2.087  -3.208  0.00  0.00    +0.046 A 
BRANCH  14  21
ATOM     20  C   LIG    1        7.375   2.723  -4.778  0.00  0.00    +0.277 C 
ATOM     21  O   LIG    1        7.527   1.939  -3.602  0.00  0.00    -0.495 OA
ENDBRANCH  14  21
ENDBRANCH   8  17
ENDBRANCH   6  11
ENDBRANCH   5   6
ENDBRANCH   1   5
BRANCH   3  22
ATOM     22  C   LIG    1       -4.286  -2.635   3.098  0.00  0.00    +0.117 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -5.095  -1.996   1.967  0.00  0.00    +0.136 C 
BRANCH  23  24
ATOM     24  N   LIG    1       -4.608  -0.666   1.555  0.00  0.00    -0.297 N 
ATOM     25  C   LIG    1       -4.859   0.370   2.456  0.00  0.00    +0.330 A 
ATOM     26  O   LIG    1       -5.478   0.227   3.510  0.00  0.00    -0.246 OA
ATOM     27  N   LIG    1       -4.365   1.592   2.123  0.00  0.00    -0.275 N 
ATOM     28  H   LIG    1       -4.534   2.344   2.773  0.00  0.00    +0.173 HD
ATOM     29  C   LIG    1       -3.606   1.877   1.035  0.00  0.00    +0.258 A 
ATOM     30  O   LIG    1       -3.202   3.015   0.811  0.00  0.00    -0.267 OA
ATOM     31  C   LIG    1       -3.326   0.749   0.112  0.00  0.00    +0.046 A 
ATOM     32  C   LIG    1       -2.426   1.129  -1.030  0.00  0.00    +0.111 C 
ATOM     33  S   LIG    1       -1.637  -0.293  -1.828  0.00  0.00    -0.155 S 
ATOM     34  C   LIG    1       -3.121  -1.308  -1.969  0.00  0.00    +0.075 C 
ATOM     35  C   LIG    1       -3.691  -1.627  -0.587  0.00  0.00    +0.064 C 
ATOM     36  C   LIG    1       -3.867  -0.461   0.377  0.00  0.00    +0.033 A 
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH   3  22
TORSDOF 8