REMARK  Name = BDB012422
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.014   0.387   0.370  0.00  0.00    -0.253 N 
ATOM      2  C   LIG    1        0.189  -0.758   0.699  0.00  0.00    +0.157 C 
ATOM      3  C   LIG    1       -1.203  -0.155   0.875  0.00  0.00    +0.049 C 
ATOM      4  C   LIG    1       -1.183   1.166   0.622  0.00  0.00    +0.077 C 
ATOM      5  C   LIG    1        0.202   1.517   0.220  0.00  0.00    +0.255 C 
ATOM      6  O   LIG    1        0.530   2.632  -0.148  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1  14
ATOM      7  C   LIG    1        5.247  -2.208   0.782  0.00  0.00    +0.049 C 
ATOM      8  C   LIG    1        4.476  -0.965   0.470  0.00  0.00    +0.016 A 
ATOM      9  C   LIG    1        5.270   0.222   0.026  0.00  0.00    +0.254 A 
ATOM     10  O   LIG    1        6.491   0.140  -0.077  0.00  0.00    -0.267 OA
ATOM     11  N   LIG    1        4.531   1.369  -0.240  0.00  0.00    -0.316 N 
ATOM     12  C   LIG    1        5.224   2.574  -0.673  0.00  0.00    +0.152 C 
ATOM     13  C   LIG    1        3.150   1.414  -0.126  0.00  0.00    +0.112 A 
ATOM     14  C   LIG    1        2.409   0.355   0.257  0.00  0.00    +0.054 A 
ATOM     15  C   LIG    1        3.139  -0.867   0.572  0.00  0.00    +0.033 A 
ENDBRANCH   1  14
BRANCH   2  16
ATOM     16  C   LIG    1        0.187  -1.858  -0.363  0.00  0.00    -0.021 A 
ATOM     17  C   LIG    1        0.289  -1.571  -1.737  0.00  0.00    +0.007 A 
ATOM     18  C   LIG    1        0.266  -2.598  -2.685  0.00  0.00    +0.020 A 
ATOM     19  C   LIG    1        0.133  -3.920  -2.272  0.00  0.00    +0.041 A 
ATOM     20 CL   LIG    1        0.104  -5.183  -3.438  0.00  0.00    -0.084 Cl
ATOM     21  C   LIG    1        0.024  -4.226  -0.918  0.00  0.00    +0.020 A 
ATOM     22  C   LIG    1        0.050  -3.201   0.032  0.00  0.00    +0.007 A 
ENDBRANCH   2  16
BRANCH   4  23
ATOM     23  C   LIG    1       -2.288   2.136   0.812  0.00  0.00    +0.049 C 
ATOM     24  N   LIG    1       -3.318   1.975   1.573  0.00  0.00    -0.303 NA
ATOM     25  H   LIG    1       -3.283   1.061   2.038  0.00  0.00    +0.186 HD
BRANCH  23  26
ATOM     26  C   LIG    1       -2.205   3.421   0.065  0.00  0.00    +0.038 C 
ATOM     27  C   LIG    1       -1.653   4.647   0.757  0.00  0.00    +0.010 C 
ATOM     28  C   LIG    1       -3.104   4.594   0.388  0.00  0.00    +0.010 C 
ENDBRANCH  23  26
ENDBRANCH   4  23
BRANCH   3  29
ATOM     29  N   LIG    1       -2.220  -0.983   1.331  0.00  0.00    -0.301 N 
ATOM     30  H   LIG    1       -1.882  -1.692   1.984  0.00  0.00    +0.153 HD
BRANCH  29  31
ATOM     31  C   LIG    1       -3.517  -1.143   0.948  0.00  0.00    +0.121 A 
ATOM     32  N   LIG    1       -4.106  -0.774  -0.246  0.00  0.00    -0.254 N 
ATOM     33  C   LIG    1       -3.509  -0.216  -1.434  0.00  0.00    +0.174 C 
ATOM     34  N   LIG    1       -5.417  -1.101  -0.313  0.00  0.00    -0.178 NA
ATOM     35  C   LIG    1       -5.663  -1.696   0.852  0.00  0.00    +0.136 A 
ATOM     36  C   LIG    1       -4.519  -1.774   1.659  0.00  0.00    +0.065 A 
ENDBRANCH  29  31
ENDBRANCH   3  29
TORSDOF 6