REMARK  Name = BDB004452
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.878  -0.690   1.056  0.00  0.00    +0.044 C 
ATOM      2  C   LIG    1       -3.052  -1.788   0.457  0.00  0.00    -0.042 A 
ATOM      3  C   LIG    1       -1.927  -1.534  -0.325  0.00  0.00    +0.022 A 
ATOM      4  C   LIG    1       -1.300  -0.229  -0.770  0.00  0.00    +0.190 C 
ATOM      5  N   LIG    1       -0.198  -0.678  -1.603  0.00  0.00    -0.257 N 
ATOM      6  C   LIG    1       -0.092  -2.051  -1.654  0.00  0.00    +0.250 C 
ATOM      7  O   LIG    1        0.722  -2.725  -2.256  0.00  0.00    -0.270 OA
ATOM      8  C   LIG    1       -1.183  -2.597  -0.844  0.00  0.00    +0.045 A 
ATOM      9  C   LIG    1       -1.492  -3.923  -0.610  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1       -2.603  -4.188   0.188  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1       -3.371  -3.135   0.717  0.00  0.00    +0.004 A 
ENDROOT
BRANCH   4  12
ATOM     12  C   LIG    1       -0.859   0.662   0.388  0.00  0.00    +0.007 A 
ATOM     13  C   LIG    1        0.033   0.182   1.369  0.00  0.00    +0.010 A 
ATOM     14  C   LIG    1        0.455   0.999   2.422  0.00  0.00    +0.020 A 
ATOM     15  C   LIG    1       -0.011   2.307   2.511  0.00  0.00    +0.041 A 
ATOM     16 CL   LIG    1        0.517   3.317   3.799  0.00  0.00    -0.084 Cl
ATOM     17  C   LIG    1       -0.898   2.804   1.561  0.00  0.00    +0.020 A 
ATOM     18  C   LIG    1       -1.319   1.987   0.507  0.00  0.00    +0.010 A 
ENDBRANCH   4  12
BRANCH   4  19
ATOM     19  O   LIG    1       -2.205   0.435  -1.637  0.00  0.00    -0.364 OA
ATOM     20  H   LIG    1       -2.542  -0.250  -2.236  0.00  0.00    +0.213 HD
ENDBRANCH   4  19
BRANCH   5  21
ATOM     21  C   LIG    1        0.666   0.222  -2.345  0.00  0.00    +0.146 C 
BRANCH  21  22
ATOM     22  C   LIG    1        1.841   0.726  -1.538  0.00  0.00    -0.030 A 
ATOM     23  C   LIG    1        1.935   2.083  -1.191  0.00  0.00    +0.007 A 
ATOM     24  C   LIG    1        3.002   2.548  -0.418  0.00  0.00    +0.033 A 
ATOM     25  C   LIG    1        3.988   1.650   0.007  0.00  0.00    +0.126 A 
ATOM     26  C   LIG    1        3.917   0.296  -0.343  0.00  0.00    +0.033 A 
ATOM     27  C   LIG    1        2.847  -0.159  -1.115  0.00  0.00    +0.007 A 
BRANCH  25  28
ATOM     28  N   LIG    1        5.105   2.132   0.827  0.00  0.00    +0.056 N 
ATOM     29  O   LIG    1        5.887   1.289   1.290  0.00  0.00    -0.126 OA
ATOM     30  O   LIG    1        5.203   3.354   1.008  0.00  0.00    -0.126 OA
ENDBRANCH  25  28
ENDBRANCH  21  22
ENDBRANCH   5  21
TORSDOF 5