REMARK  Name = BDB012939
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.879   0.361   0.381  0.00  0.00    +0.264 C 
ATOM      2  N   LIG    1        0.668   0.926   0.749  0.00  0.00    -0.294 N 
ATOM      3  C   LIG    1       -0.453   0.066   1.105  0.00  0.00    +0.130 C 
ATOM      4  C   LIG    1       -1.610   1.034   1.386  0.00  0.00    +0.092 C 
ATOM      5  C   LIG    1       -1.304   2.188   0.434  0.00  0.00    +0.043 C 
ATOM      6  C   LIG    1        0.215   2.288   0.497  0.00  0.00    +0.110 C 
ATOM      7  O   LIG    1        2.011  -0.860   0.314  0.00  0.00    -0.268 OA
ENDROOT
BRANCH   1  12
ATOM      8  C   LIG    1        4.787   2.261  -0.730  0.00  0.00    +0.066 A 
ATOM      9  N   LIG    1        4.334   3.063   0.242  0.00  0.00    -0.178 NA
ATOM     10  N   LIG    1        3.277   2.403   0.740  0.00  0.00    -0.272 N 
ATOM     11  H   LIG    1        2.812   2.791   1.552  0.00  0.00    +0.189 HD
ATOM     12  C   LIG    1        2.967   1.253   0.072  0.00  0.00    +0.121 A 
ATOM     13  C   LIG    1        3.975   1.109  -0.862  0.00  0.00    +0.057 A 
BRANCH   8  15
ATOM     14  C   LIG    1        5.697   2.820  -2.999  0.00  0.00    +0.014 C 
ATOM     15  C   LIG    1        6.013   2.636  -1.513  0.00  0.00    +0.033 C 
ATOM     16  C   LIG    1        7.136   1.615  -1.325  0.00  0.00    +0.014 C 
ENDBRANCH   8  15
ENDBRANCH   1  12
BRANCH   4  17
ATOM     17  N   LIG    1       -2.920   0.463   1.171  0.00  0.00    -0.308 N 
ATOM     18  H   LIG    1       -3.279   0.390   0.225  0.00  0.00    +0.149 HD
ATOM     19  C   LIG    1       -3.438  -0.443   2.072  0.00  0.00    +0.257 C 
ATOM     20  O   LIG    1       -2.959  -0.659   3.179  0.00  0.00    -0.271 OA
BRANCH  19  21
ATOM     21  C   LIG    1       -4.654  -1.180   1.586  0.00  0.00    +0.186 C 
ATOM     22  C   LIG    1       -5.433  -2.119   2.478  0.00  0.00    +0.062 C 
ATOM     23  C   LIG    1       -5.994  -0.766   2.165  0.00  0.00    +0.062 C 
BRANCH  21  24
ATOM     24  O   LIG    1       -4.697  -1.450   0.162  0.00  0.00    -0.476 OA
BRANCH  24  25
ATOM     25  C   LIG    1       -3.791  -2.346  -0.352  0.00  0.00    +0.122 A 
ATOM     26  C   LIG    1       -2.958  -3.175   0.401  0.00  0.00    +0.046 A 
ATOM     27  C   LIG    1       -2.053  -4.024  -0.242  0.00  0.00    +0.004 A 
ATOM     28  C   LIG    1       -1.985  -4.053  -1.634  0.00  0.00    +0.000 A 
ATOM     29  C   LIG    1       -2.826  -3.237  -2.388  0.00  0.00    +0.004 A 
ATOM     30  C   LIG    1       -3.727  -2.387  -1.747  0.00  0.00    +0.046 A 
ENDBRANCH  24  25
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   4  17
TORSDOF 6