REMARK  Name = BDB004514
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.247  -1.296  -0.768  0.00  0.00    +0.150 C 
ATOM      2  C   LIG    1       -1.236  -0.029   0.096  0.00  0.00    +0.069 C 
ATOM      3  C   LIG    1        0.112   0.613  -0.291  0.00  0.00    +0.101 C 
ATOM      4  C   LIG    1        0.562   1.744   0.622  0.00  0.00    -0.009 A 
ATOM      5  C   LIG    1        0.815   2.888  -0.137  0.00  0.00    +0.039 A 
ATOM      6  C   LIG    1        1.233   4.083   0.410  0.00  0.00    +0.043 A 
ATOM      7  C   LIG    1        1.381   4.129   1.795  0.00  0.00    +0.043 A 
ATOM      8  C   LIG    1        1.100   3.006   2.589  0.00  0.00    +0.020 A 
ATOM      9 CL   LIG    1        1.897   5.590   2.545  0.00  0.00    -0.083 Cl
ATOM     10  N   LIG    1        0.530   2.650  -1.468  0.00  0.00    -0.284 N 
ATOM     11  H   LIG    1        0.562   3.334  -2.209  0.00  0.00    +0.155 HD
ATOM     12  C   LIG    1        0.678   1.807   2.003  0.00  0.00    +0.008 A 
ATOM     13  C   LIG    1        0.030   1.371  -1.661  0.00  0.00    +0.230 C 
ATOM     14  O   LIG    1       -0.382   0.954  -2.732  0.00  0.00    -0.274 OA
ATOM     15  C   LIG    1        1.062  -0.642  -0.411  0.00  0.00    +0.041 C 
ATOM     16  C   LIG    1        2.221  -0.460  -1.421  0.00  0.00    +0.039 C 
ATOM     17  C   LIG    1        3.195  -1.644  -1.452  0.00  0.00    +0.086 C 
ATOM     18  N   LIG    1        3.756  -1.997  -0.145  0.00  0.00    -0.305 NA
ATOM     19  C   LIG    1        4.754  -1.033   0.315  0.00  0.00    +0.104 C 
ATOM     20  C   LIG    1        2.696  -2.226   0.837  0.00  0.00    +0.086 C 
ATOM     21  C   LIG    1        1.692  -1.070   0.948  0.00  0.00    +0.039 C 
ATOM     22  N   LIG    1        0.173  -1.749  -0.890  0.00  0.00    -0.298 NA
ATOM     23  H   LIG    1        0.304  -2.578  -0.309  0.00  0.00    +0.123 HD
ENDROOT
BRANCH   2  24
ATOM     24  C   LIG    1       -2.467   0.862   0.023  0.00  0.00    -0.004 A 
ATOM     25  C   LIG    1       -2.934   1.480   1.196  0.00  0.00    +0.145 A 
ATOM     26  F   LIG    1       -2.288   1.261   2.353  0.00  0.00    -0.204 F 
ATOM     27  C   LIG    1       -4.052   2.317   1.185  0.00  0.00    +0.076 A 
ATOM     28 CL   LIG    1       -4.596   3.073   2.633  0.00  0.00    -0.081 Cl
ATOM     29  C   LIG    1       -4.734   2.551  -0.005  0.00  0.00    +0.023 A 
ATOM     30  C   LIG    1       -4.292   1.946  -1.180  0.00  0.00    +0.002 A 
ATOM     31  C   LIG    1       -3.170   1.109  -1.167  0.00  0.00    +0.007 A 
ENDBRANCH   2  24
BRANCH   1  35
ATOM     32  C   LIG    1       -2.645  -4.818  -0.509  0.00  0.00    +0.128 C 
ATOM     33  N   LIG    1       -2.012  -3.597  -0.930  0.00  0.00    -0.317 N 
ATOM     34  H   LIG    1       -1.306  -3.626  -1.660  0.00  0.00    +0.148 HD
ATOM     35  C   LIG    1       -2.093  -2.439  -0.178  0.00  0.00    +0.230 C 
ATOM     36  O   LIG    1       -2.760  -2.343   0.846  0.00  0.00    -0.274 OA
ENDBRANCH   1  35
TORSDOF 2