REMARK  Name = BDB045593
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.291  -0.449   0.428  0.00  0.00    +0.139 A 
ATOM      2  N   LIG    1       -0.986  -0.958   1.501  0.00  0.00    -0.338 N 
ATOM      3  H   LIG    1       -0.576  -1.286   2.362  0.00  0.00    +0.167 HD
ATOM      4  C   LIG    1       -2.326  -0.960   1.206  0.00  0.00    +0.067 A 
ATOM      5  C   LIG    1       -2.398  -0.454  -0.089  0.00  0.00    +0.102 A 
ATOM      6  C   LIG    1       -3.663  -0.330  -0.691  0.00  0.00    +0.064 A 
ATOM      7  C   LIG    1       -4.806  -0.719   0.034  0.00  0.00    +0.015 A 
ATOM      8  C   LIG    1       -4.692  -1.222   1.331  0.00  0.00    +0.003 A 
ATOM      9  C   LIG    1       -3.443  -1.355   1.948  0.00  0.00    +0.028 A 
ATOM     10  N   LIG    1       -1.136  -0.132  -0.536  0.00  0.00    -0.227 NA
ENDROOT
BRANCH   1  14
ATOM     11  C   LIG    1        3.969   0.021   0.147  0.00  0.00    +0.161 A 
ATOM     12  C   LIG    1        3.370  -0.342   1.358  0.00  0.00    +0.159 A 
ATOM     13  C   LIG    1        1.992  -0.501   1.482  0.00  0.00    +0.060 A 
ATOM     14  C   LIG    1        1.166  -0.297   0.371  0.00  0.00    +0.021 A 
ATOM     15  C   LIG    1        1.767   0.072  -0.846  0.00  0.00    +0.015 A 
ATOM     16  C   LIG    1        3.155   0.229  -0.961  0.00  0.00    +0.050 A 
BRANCH  11  18
ATOM     17  C   LIG    1        5.974   0.499  -1.032  0.00  0.00    +0.277 C 
ATOM     18  O   LIG    1        5.334   0.136   0.187  0.00  0.00    -0.491 OA
ENDBRANCH  11  18
BRANCH  12  19
ATOM     19  O   LIG    1        4.141  -0.553   2.470  0.00  0.00    -0.503 OA
ATOM     20  H   LIG    1        5.058  -0.391   2.172  0.00  0.00    +0.292 HD
ENDBRANCH  12  19
ENDBRANCH   1  14
BRANCH   6  21
ATOM     21  C   LIG    1       -3.792   0.184  -2.069  0.00  0.00    +0.244 C 
ATOM     22  O   LIG    1       -3.061  -0.163  -2.985  0.00  0.00    -0.270 OA
ATOM     23  N   LIG    1       -4.805   1.083  -2.280  0.00  0.00    -0.325 N 
ATOM     24  H   LIG    1       -5.225   1.583  -1.509  0.00  0.00    +0.145 HD
ATOM     25  H   LIG    1       -4.795   1.540  -3.183  0.00  0.00    +0.145 HD
ENDBRANCH   6  21
TORSDOF 4