REMARK  Name = BDB017987
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        2.479  -2.367  -1.978  0.00  0.00    -0.275 OA
ATOM      2  C   LIG    1        1.522  -2.654  -1.264  0.00  0.00    +0.218 C 
ATOM      3  C   LIG    1        0.947  -1.718  -0.212  0.00  0.00    +0.102 C 
ATOM      4  C   LIG    1        1.095  -0.238  -0.628  0.00  0.00    +0.069 C 
ATOM      5  C   LIG    1       -0.157   0.434  -0.013  0.00  0.00    +0.134 C 
ATOM      6  C   LIG    1       -0.494   1.770  -0.634  0.00  0.00    +0.004 A 
ATOM      7  C   LIG    1       -0.433   2.763   0.346  0.00  0.00    +0.040 A 
ATOM      8  C   LIG    1       -0.679   4.092   0.075  0.00  0.00    +0.038 A 
ATOM      9  C   LIG    1       -1.001   4.421  -1.243  0.00  0.00    +0.015 A 
ATOM     10  C   LIG    1       -1.076   3.435  -2.245  0.00  0.00    +0.015 A 
ATOM     11  I   LIG    1       -1.385   6.407  -1.736  0.00  0.00    -0.044 I 
ATOM     12  N   LIG    1       -0.112   2.207   1.575  0.00  0.00    -0.283 N 
ATOM     13  H   LIG    1       -0.028   2.707   2.448  0.00  0.00    +0.155 HD
ATOM     14  C   LIG    1       -0.822   2.094  -1.942  0.00  0.00    +0.009 A 
ATOM     15  N   LIG    1       -1.185  -0.606  -0.226  0.00  0.00    -0.281 NA
ATOM     16  C   LIG    1        0.049   0.826   1.488  0.00  0.00    +0.243 C 
ATOM     17  O   LIG    1        0.284   0.094   2.436  0.00  0.00    -0.273 OA
ATOM     18  C   LIG    1       -0.563  -1.902   0.071  0.00  0.00    +0.072 C 
ATOM     19  C   LIG    1       -1.204  -3.053  -0.707  0.00  0.00    +0.038 C 
ATOM     20  C   LIG    1       -0.267  -4.246  -0.682  0.00  0.00    +0.106 C 
ATOM     21  N   LIG    1        0.965  -3.900  -1.342  0.00  0.00    -0.315 N 
ATOM     22  H   LIG    1        1.376  -4.519  -2.031  0.00  0.00    +0.149 HD
ENDROOT
BRANCH   4  23
ATOM     23  C   LIG    1        2.428   0.460  -0.390  0.00  0.00    -0.004 A 
ATOM     24  C   LIG    1        3.244   0.243   0.728  0.00  0.00    +0.145 A 
ATOM     25  F   LIG    1        2.868  -0.627   1.676  0.00  0.00    -0.204 F 
ATOM     26  C   LIG    1        4.451   0.930   0.891  0.00  0.00    +0.076 A 
ATOM     27 CL   LIG    1        5.436   0.656   2.278  0.00  0.00    -0.081 Cl
ATOM     28  C   LIG    1        4.869   1.854  -0.064  0.00  0.00    +0.023 A 
ATOM     29  C   LIG    1        4.077   2.087  -1.184  0.00  0.00    +0.002 A 
ATOM     30  C   LIG    1        2.871   1.398  -1.344  0.00  0.00    +0.007 A 
ENDBRANCH   4  23
BRANCH  15  31
ATOM     31  C   LIG    1       -2.553  -0.386   0.223  0.00  0.00    +0.089 C 
BRANCH  31  32
ATOM     32  C   LIG    1       -2.827  -0.494   1.691  0.00  0.00    +0.003 C 
ATOM     33  C   LIG    1       -3.138  -1.810   2.360  0.00  0.00    +0.005 C 
ATOM     34  C   LIG    1       -4.230  -0.800   2.160  0.00  0.00    +0.005 C 
ENDBRANCH  31  32
ENDBRANCH  15  31
TORSDOF 3