REMARK  Name = BDB012855
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.331   1.532   1.146  0.00  0.00    +0.264 C 
ATOM      2  N   LIG    1       -0.294   1.842   0.285  0.00  0.00    -0.294 N 
ATOM      3  C   LIG    1        0.060   1.213  -0.982  0.00  0.00    +0.130 C 
ATOM      4  C   LIG    1        1.536   1.579  -1.195  0.00  0.00    +0.092 C 
ATOM      5  C   LIG    1        1.621   2.956  -0.536  0.00  0.00    +0.043 C 
ATOM      6  C   LIG    1        0.722   2.804   0.684  0.00  0.00    +0.110 C 
ATOM      7  O   LIG    1       -1.349   2.004   2.283  0.00  0.00    -0.268 OA
ENDROOT
BRANCH   1  12
ATOM      8  C   LIG    1       -3.935  -0.682  -0.191  0.00  0.00    +0.066 A 
ATOM      9  N   LIG    1       -4.144  -0.751   1.128  0.00  0.00    -0.178 NA
ATOM     10  N   LIG    1       -3.223   0.076   1.645  0.00  0.00    -0.272 N 
ATOM     11  H   LIG    1       -3.202   0.224   2.650  0.00  0.00    +0.189 HD
ATOM     12  C   LIG    1       -2.379   0.637   0.720  0.00  0.00    +0.121 A 
ATOM     13  C   LIG    1       -2.851   0.179  -0.494  0.00  0.00    +0.057 A 
BRANCH   8  15
ATOM     14  C   LIG    1       -4.678  -2.958  -0.947  0.00  0.00    +0.014 C 
ATOM     15  C   LIG    1       -4.795  -1.447  -1.156  0.00  0.00    +0.033 C 
ATOM     16  C   LIG    1       -6.258  -1.005  -1.089  0.00  0.00    +0.014 C 
ENDBRANCH   8  15
ENDBRANCH   1  12
BRANCH   4  17
ATOM     17  N   LIG    1        2.432   0.631  -0.536  0.00  0.00    -0.307 N 
ATOM     18  H   LIG    1        2.059   0.084   0.230  0.00  0.00    +0.149 HD
ATOM     19  C   LIG    1        3.760   0.534  -0.899  0.00  0.00    +0.246 C 
ATOM     20  O   LIG    1        4.241   1.159  -1.837  0.00  0.00    -0.270 OA
BRANCH  19  21
ATOM     21  C   LIG    1        4.610  -0.395  -0.119  0.00  0.00    +0.055 A 
ATOM     22  C   LIG    1        4.366  -0.702   1.212  0.00  0.00    +0.123 A 
ATOM     23  N   LIG    1        5.128  -1.551   1.946  0.00  0.00    -0.263 NA
ATOM     24  C   LIG    1        6.196  -2.100   1.326  0.00  0.00    +0.111 A 
ATOM     25  C   LIG    1        6.537  -1.840   0.008  0.00  0.00    +0.020 A 
ATOM     26  C   LIG    1        5.731  -0.970  -0.723  0.00  0.00    +0.016 A 
ENDBRANCH  19  21
ENDBRANCH   4  17
TORSDOF 4