REMARK  Name = BDB012439
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.043  -0.804   0.259  0.00  0.00    -0.228 N 
ATOM      2  C   LIG    1        0.683  -0.915   0.239  0.00  0.00    +0.083 A 
ATOM      3  C   LIG    1       -0.494  -0.057   0.462  0.00  0.00    +0.161 C 
ATOM      4  N   LIG    1       -1.590  -1.046   0.148  0.00  0.00    -0.253 N 
ATOM      5  C   LIG    1       -1.058  -2.294  -0.300  0.00  0.00    +0.255 C 
ATOM      6  O   LIG    1       -1.625  -3.310  -0.662  0.00  0.00    -0.269 OA
ATOM      7  C   LIG    1        0.361  -2.148  -0.229  0.00  0.00    +0.083 A 
ATOM      8  C   LIG    1        1.563  -2.787  -0.488  0.00  0.00    +0.073 A 
ATOM      9  C   LIG    1        1.793  -4.146  -1.030  0.00  0.00    +0.068 C 
ATOM     10  N   LIG    1        2.594  -1.972  -0.205  0.00  0.00    -0.170 NA
ENDROOT
BRANCH   4  11
ATOM     11  C   LIG    1       -2.952  -0.773   0.313  0.00  0.00    +0.054 A 
ATOM     12  C   LIG    1       -3.929  -1.603  -0.103  0.00  0.00    +0.112 A 
ATOM     13  N   LIG    1       -5.278  -1.321   0.052  0.00  0.00    -0.316 N 
ATOM     14  C   LIG    1       -6.244  -2.286  -0.451  0.00  0.00    +0.152 C 
ATOM     15  C   LIG    1       -5.736  -0.149   0.644  0.00  0.00    +0.254 A 
ATOM     16  O   LIG    1       -6.921   0.143   0.785  0.00  0.00    -0.267 OA
ATOM     17  C   LIG    1       -4.673   0.781   1.134  0.00  0.00    +0.016 A 
ATOM     18  C   LIG    1       -5.138   2.036   1.801  0.00  0.00    +0.049 C 
ATOM     19  C   LIG    1       -3.380   0.456   0.968  0.00  0.00    +0.033 A 
ENDBRANCH   4  11
BRANCH   3  20
ATOM     20  C   LIG    1       -0.504   1.162  -0.450  0.00  0.00    -0.021 A 
ATOM     21  C   LIG    1       -0.378   2.451   0.098  0.00  0.00    +0.007 A 
ATOM     22  C   LIG    1       -0.370   3.581  -0.725  0.00  0.00    +0.020 A 
ATOM     23  C   LIG    1       -0.486   3.435  -2.105  0.00  0.00    +0.041 A 
ATOM     24 CL   LIG    1       -0.478   4.827  -3.114  0.00  0.00    -0.084 Cl
ATOM     25  C   LIG    1       -0.611   2.170  -2.669  0.00  0.00    +0.020 A 
ATOM     26  C   LIG    1       -0.618   1.039  -1.848  0.00  0.00    +0.007 A 
ENDBRANCH   3  20
BRANCH   1  28
ATOM     27  C   LIG    1        4.131   0.489   0.260  0.00  0.00    +0.241 A 
ATOM     28  C   LIG    1        2.848   0.248   0.754  0.00  0.00    +0.127 A 
ATOM     29  C   LIG    1        2.385   1.058   1.800  0.00  0.00    +0.034 A 
ATOM     30  C   LIG    1        3.199   2.069   2.303  0.00  0.00    +0.022 A 
ATOM     31  C   LIG    1        4.452   2.237   1.746  0.00  0.00    +0.115 A 
ATOM     32  N   LIG    1        4.928   1.477   0.740  0.00  0.00    -0.220 NA
BRANCH  27  33
ATOM     33  O   LIG    1        4.572  -0.204  -0.844  0.00  0.00    -0.475 OA
BRANCH  33  35
ATOM     34  C   LIG    1        6.771  -1.037  -0.220  0.00  0.00    +0.048 C 
ATOM     35  C   LIG    1        5.969  -0.111  -1.120  0.00  0.00    +0.227 C 
ENDBRANCH  33  35
ENDBRANCH  27  33
ENDBRANCH   1  28
TORSDOF 5