REMARK  Name = BDB008589
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        3.094  -0.131  -0.178  0.00  0.00    -0.263 N 
ATOM      2  C   LIG    1        1.950  -0.777   0.223  0.00  0.00    +0.069 A 
ATOM      3  C   LIG    1        2.279  -1.373   1.436  0.00  0.00    +0.023 A 
ATOM      4  C   LIG    1        1.304  -2.121   2.118  0.00  0.00    +0.012 A 
ATOM      5  C   LIG    1        0.026  -2.251   1.556  0.00  0.00    +0.006 A 
ATOM      6  C   LIG    1       -0.302  -1.657   0.330  0.00  0.00    -0.025 A 
ATOM      7  C   LIG    1        3.635  -1.019   1.664  0.00  0.00    +0.068 A 
ATOM      8  C   LIG    1        4.487  -1.392   2.819  0.00  0.00    +0.068 C 
ATOM      9  C   LIG    1        0.674  -0.899  -0.351  0.00  0.00    +0.033 A 
ATOM     10  N   LIG    1        4.129  -0.267   0.674  0.00  0.00    -0.175 NA
ENDROOT
BRANCH   6  11
ATOM     11  C   LIG    1       -1.700  -1.766  -0.277  0.00  0.00    +0.103 C 
ATOM     12  C   LIG    1       -2.377  -3.136  -0.135  0.00  0.00    +0.033 C 
BRANCH  11  13
ATOM     13  N   LIG    1       -2.559  -0.629   0.134  0.00  0.00    -0.291 N 
ATOM     14  C   LIG    1       -3.011  -0.547   1.458  0.00  0.00    +0.221 C 
ATOM     15  O   LIG    1       -2.957  -1.502   2.236  0.00  0.00    -0.275 OA
BRANCH  14  16
ATOM     16  C   LIG    1       -3.595   0.787   1.918  0.00  0.00    +0.090 C 
ATOM     17  C   LIG    1       -4.120   0.731   3.351  0.00  0.00    +0.093 C 
ATOM     18  N   LIG    1       -4.025   2.120   3.825  0.00  0.00    -0.315 NA
ATOM     19  H   LIG    1       -4.748   2.674   3.365  0.00  0.00    +0.122 HD
ATOM     20  C   LIG    1       -2.713   2.554   3.337  0.00  0.00    +0.081 C 
ATOM     21  C   LIG    1       -2.569   1.922   1.960  0.00  0.00    +0.029 C 
ENDBRANCH  14  16
BRANCH  13  22
ATOM     22  C   LIG    1       -2.691   0.451  -0.822  0.00  0.00    +0.077 C 
ATOM     23  C   LIG    1       -3.122   0.201  -2.250  0.00  0.00    +0.024 C 
ATOM     24  C   LIG    1       -4.039   0.917  -1.315  0.00  0.00    +0.024 C 
ENDBRANCH  13  22
ENDBRANCH  11  13
ENDBRANCH   6  11
BRANCH   1  25
ATOM     25  C   LIG    1        3.283   0.635  -1.399  0.00  0.00    +0.146 C 
BRANCH  25  26
ATOM     26  C   LIG    1        3.888  -0.218  -2.511  0.00  0.00    +0.051 C 
BRANCH  26  27
ATOM     27  C   LIG    1        3.873   0.502  -3.852  0.00  0.00    +0.161 C 
BRANCH  27  29
ATOM     28  C   LIG    1        4.625   2.434  -4.972  0.00  0.00    +0.193 C 
ATOM     29  O   LIG    1        4.546   1.751  -3.728  0.00  0.00    -0.383 OA
ENDBRANCH  27  29
ENDBRANCH  26  27
ENDBRANCH  25  26
ENDBRANCH   1  25
TORSDOF 8