REMARK  Name = BDB004596
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.861   1.405  -2.454  0.00  0.00    -0.324 N 
ATOM      2  H   LIG    1        2.385   0.555  -2.636  0.00  0.00    +0.148 HD
ENDROOT
BRANCH   1   6
ATOM      3  C   LIG    1        4.454   2.119   1.578  0.00  0.00    +0.063 A 
ATOM      4  C   LIG    1        3.198   2.033   0.937  0.00  0.00    +0.088 A 
ATOM      5  C   LIG    1        3.192   1.772  -0.448  0.00  0.00    +0.041 A 
ATOM      6  C   LIG    1        1.929   1.681  -1.072  0.00  0.00    +0.130 A 
ATOM      7  N   LIG    1        0.789   1.883  -0.396  0.00  0.00    -0.220 NA
ATOM      8  C   LIG    1        0.894   2.123   0.908  0.00  0.00    +0.223 A 
ATOM      9  C   LIG    1        4.416   1.628  -1.152  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        5.640   1.720  -0.504  0.00  0.00    +0.002 A 
ATOM     11  N   LIG    1        2.034   2.197   1.607  0.00  0.00    -0.235 NA
ATOM     12  C   LIG    1        5.657   1.961   0.860  0.00  0.00    +0.015 A 
BRANCH   3  16
ATOM     13  N   LIG    1        3.489   2.552   3.800  0.00  0.00    -0.325 N 
ATOM     14  H   LIG    1        3.585   2.767   4.783  0.00  0.00    +0.145 HD
ATOM     15  H   LIG    1        2.565   2.512   3.377  0.00  0.00    +0.145 HD
ATOM     16  C   LIG    1        4.611   2.391   3.043  0.00  0.00    +0.244 C 
ATOM     17  O   LIG    1        5.720   2.471   3.567  0.00  0.00    -0.270 OA
ENDBRANCH   3  16
ENDBRANCH   1   6
BRANCH   1  18
ATOM     18  C   LIG    1        0.529   1.330  -3.051  0.00  0.00    +0.138 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -0.023  -0.077  -2.989  0.00  0.00    -0.029 A 
ATOM     20  C   LIG    1       -1.038  -0.398  -2.070  0.00  0.00    +0.028 A 
ATOM     21  C   LIG    1       -1.561  -1.691  -2.000  0.00  0.00    +0.035 A 
ATOM     22  C   LIG    1       -1.036  -2.681  -2.836  0.00  0.00    +0.023 A 
ATOM     23  C   LIG    1       -0.024  -2.377  -3.750  0.00  0.00    +0.002 A 
ATOM     24  C   LIG    1        0.477  -1.079  -3.830  0.00  0.00    +0.005 A 
BRANCH  21  25
ATOM     25  N   LIG    1       -2.580  -2.068  -1.103  0.00  0.00    -0.269 N 
ATOM     26  H   LIG    1       -2.901  -3.023  -1.161  0.00  0.00    +0.156 HD
ATOM     27  C   LIG    1       -3.427  -1.233  -0.406  0.00  0.00    +0.307 C 
ATOM     28  N   LIG    1       -4.226  -1.917   0.521  0.00  0.00    -0.281 N 
ATOM     29  C   LIG    1       -3.646  -2.952   1.385  0.00  0.00    +0.137 C 
ATOM     30  C   LIG    1       -3.080  -2.304   2.660  0.00  0.00    +0.179 C 
ATOM     31  O   LIG    1       -4.096  -1.553   3.350  0.00  0.00    -0.377 OA
ATOM     32  C   LIG    1       -4.636  -0.519   2.504  0.00  0.00    +0.179 C 
ATOM     33  C   LIG    1       -5.236  -1.123   1.227  0.00  0.00    +0.137 C 
ATOM     34  O   LIG    1       -3.527  -0.022  -0.572  0.00  0.00    -0.252 OA
ENDBRANCH  21  25
ENDBRANCH  18  19
ENDBRANCH   1  18
TORSDOF 5