REMARK  Name = BDB044919
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.869  -0.869   2.382  0.00  0.00    +0.027 A 
ATOM      2  C   LIG    1       -2.652  -0.176   2.406  0.00  0.00    +0.051 A 
ATOM      3  C   LIG    1       -2.065   0.286   1.227  0.00  0.00    +0.078 A 
ATOM      4  N   LIG    1       -0.809   0.952   1.300  0.00  0.00    -0.231 NA
ATOM      5  C   LIG    1       -0.263   1.386   0.195  0.00  0.00    +0.138 A 
ATOM      6  N   LIG    1       -0.879   1.214  -1.044  0.00  0.00    -0.196 N 
ATOM      7  C   LIG    1       -2.087   0.586  -1.185  0.00  0.00    +0.169 A 
ATOM      8  N   LIG    1       -2.429   0.575  -2.455  0.00  0.00    -0.194 NA
ATOM      9  C   LIG    1       -1.393   1.234  -3.046  0.00  0.00    +0.233 A 
ATOM     10  N   LIG    1       -0.416   1.635  -2.237  0.00  0.00    -0.128 NA
ATOM     11  C   LIG    1       -2.739   0.082   0.004  0.00  0.00    +0.045 A 
ATOM     12  C   LIG    1       -3.978  -0.555  -0.028  0.00  0.00    +0.015 A 
ATOM     13  C   LIG    1       -4.546  -1.008   1.165  0.00  0.00    +0.023 A 
ENDROOT
BRANCH   1  14
ATOM     14  N   LIG    1       -4.503  -1.220   3.580  0.00  0.00    -0.358 N 
ATOM     15  H   LIG    1       -5.184  -1.967   3.486  0.00  0.00    +0.142 HD
ATOM     16  H   LIG    1       -3.865  -1.375   4.355  0.00  0.00    +0.142 HD
ENDBRANCH   1  14
BRANCH   9  17
ATOM     17  N   LIG    1       -1.424   1.403  -4.364  0.00  0.00    -0.326 N 
ATOM     18  H   LIG    1       -2.048   0.796  -4.879  0.00  0.00    +0.145 HD
ATOM     19  H   LIG    1       -0.540   1.574  -4.824  0.00  0.00    +0.145 HD
ENDBRANCH   9  17
BRANCH   5  20
ATOM     20  C   LIG    1        1.071   2.079   0.168  0.00  0.00    +0.111 C 
BRANCH  20  21
ATOM     21  C   LIG    1        2.214   1.113  -0.051  0.00  0.00    -0.036 A 
ATOM     22  C   LIG    1        2.634   0.271   0.992  0.00  0.00    +0.053 A 
ATOM     23  C   LIG    1        3.668  -0.607   0.742  0.00  0.00    +0.166 A 
ATOM     24  O   LIG    1        4.196  -1.487   1.634  0.00  0.00    -0.453 OA
ATOM     25  C   LIG    1        5.214  -2.113   0.826  0.00  0.00    +0.466 C 
ATOM     26  O   LIG    1        5.273  -1.603  -0.522  0.00  0.00    -0.453 OA
ATOM     27  C   LIG    1        4.281  -0.673  -0.486  0.00  0.00    +0.166 A 
ATOM     28  C   LIG    1        3.894   0.132  -1.534  0.00  0.00    +0.050 A 
ATOM     29  C   LIG    1        2.848   1.033  -1.312  0.00  0.00    +0.008 A 
ENDBRANCH  20  21
ENDBRANCH   5  20
TORSDOF 4