REMARK  Name = BDB049726
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.242  -2.020   0.139  0.00  0.00    -0.276 N 
ATOM      2  C   LIG    1        1.079  -1.268   0.243  0.00  0.00    +0.281 A 
ATOM      3  O   LIG    1        0.953  -0.131  -0.185  0.00  0.00    -0.265 OA
ATOM      4  C   LIG    1        0.049  -2.029   1.029  0.00  0.00    +0.128 A 
ATOM      5  C   LIG    1        0.602  -3.144   1.527  0.00  0.00    +0.121 A 
ATOM      6 CL   LIG    1       -0.228  -4.268   2.524  0.00  0.00    -0.072 Cl
ATOM      7  S   LIG    1        2.231  -3.451   1.045  0.00  0.00    +0.005 S 
ENDROOT
BRANCH   4   8
ATOM      8  N   LIG    1       -1.245  -1.635   1.269  0.00  0.00    -0.245 N 
ATOM      9  H   LIG    1       -1.773  -2.140   1.969  0.00  0.00    +0.158 HD
ATOM     10  C   LIG    1       -1.992  -0.721   0.585  0.00  0.00    +0.405 C 
ATOM     11  O   LIG    1       -1.700  -0.144  -0.447  0.00  0.00    -0.226 OA
BRANCH  10  12
ATOM     12  O   LIG    1       -3.187  -0.607   1.220  0.00  0.00    -0.445 OA
BRANCH  12  13
ATOM     13  C   LIG    1       -4.104   0.341   0.656  0.00  0.00    +0.269 C 
BRANCH  13  14
ATOM     14  C   LIG    1       -4.037   1.625   1.442  0.00  0.00    -0.010 A 
ATOM     15  C   LIG    1       -4.861   1.826   2.558  0.00  0.00    +0.007 A 
ATOM     16  C   LIG    1       -4.779   3.009   3.293  0.00  0.00    +0.000 A 
ATOM     17  C   LIG    1       -3.866   3.997   2.927  0.00  0.00    +0.000 A 
ATOM     18  C   LIG    1       -3.034   3.803   1.827  0.00  0.00    +0.000 A 
ATOM     19  C   LIG    1       -3.116   2.621   1.089  0.00  0.00    +0.007 A 
ENDBRANCH  13  14
ENDBRANCH  12  13
ENDBRANCH  10  12
ENDBRANCH   4   8
BRANCH   1  20
ATOM     20  C   LIG    1        3.467  -1.499  -0.442  0.00  0.00    +0.144 C 
BRANCH  20  21
ATOM     21  C   LIG    1        3.401  -1.482  -1.964  0.00  0.00    +0.143 C 
BRANCH  21  22
ATOM     22  C   LIG    1        4.684  -0.947  -2.539  0.00  0.00    +0.309 C 
ATOM     23  O   LIG    1        5.685  -0.669  -1.894  0.00  0.00    -0.251 OA
BRANCH  22  25
ATOM     24  C   LIG    1        5.735  -0.327  -4.538  0.00  0.00    +0.280 C 
ATOM     25  O   LIG    1        4.568  -0.837  -3.893  0.00  0.00    -0.468 OA
ENDBRANCH  22  25
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH   1  20
TORSDOF 8