REMARK  Name = BDB049575
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.616  -1.769   0.727  0.00  0.00    -0.215 N 
ATOM      2  C   LIG    1       -1.368  -2.424  -0.245  0.00  0.00    +0.073 A 
ATOM      3  C   LIG    1       -2.636  -1.827  -0.227  0.00  0.00    +0.003 A 
ATOM      4  C   LIG    1       -3.646  -2.298  -1.091  0.00  0.00    +0.030 A 
ATOM      5  C   LIG    1       -3.367  -3.350  -1.962  0.00  0.00    +0.042 A 
ATOM      6  C   LIG    1       -2.109  -3.935  -1.986  0.00  0.00    +0.022 A 
ATOM      7 CL   LIG    1       -4.596  -3.923  -3.022  0.00  0.00    -0.084 Cl
ATOM      8  C   LIG    1       -2.607  -0.785   0.731  0.00  0.00    +0.033 A 
ATOM      9  C   LIG    1       -1.095  -3.485  -1.132  0.00  0.00    +0.029 A 
ATOM     10  C   LIG    1       -1.334  -0.705   1.268  0.00  0.00    +0.044 A 
ENDROOT
BRANCH   1  11
ATOM     11  S   LIG    1        1.018  -2.154   1.115  0.00  0.00    +0.085 S 
ATOM     12  O   LIG    1        1.108  -2.049   2.559  0.00  0.00    -0.148 OA
ATOM     13  O   LIG    1        1.369  -3.385   0.437  0.00  0.00    -0.148 OA
BRANCH  11  16
ATOM     14  C   LIG    1        2.521   0.488  -1.552  0.00  0.00    +0.122 A 
ATOM     15  C   LIG    1        1.795  -0.555  -0.974  0.00  0.00    +0.074 A 
ATOM     16  C   LIG    1        1.971  -0.860   0.379  0.00  0.00    +0.114 A 
ATOM     17  C   LIG    1        2.890  -0.153   1.157  0.00  0.00    +0.029 A 
ATOM     18  C   LIG    1        3.616   0.884   0.576  0.00  0.00    +0.005 A 
ATOM     19  C   LIG    1        3.429   1.208  -0.772  0.00  0.00    +0.046 A 
BRANCH  14  21
ATOM     20  C   LIG    1        2.937   1.775  -3.507  0.00  0.00    +0.277 C 
ATOM     21  O   LIG    1        2.250   0.702  -2.875  0.00  0.00    -0.495 OA
ENDBRANCH  14  21
ENDBRANCH  11  16
ENDBRANCH   1  11
BRANCH  10  22
ATOM     22  C   LIG    1       -0.845   0.308   2.261  0.00  0.00    +0.056 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -0.406   1.627   1.616  0.00  0.00    +0.017 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -1.567   2.475   1.095  0.00  0.00    +0.121 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -1.090   3.817   0.606  0.00  0.00    +0.305 C 
ATOM     26  O   LIG    1        0.059   4.214   0.526  0.00  0.00    -0.251 OA
BRANCH  25  27
ATOM     27  O   LIG    1       -2.116   4.604   0.228  0.00  0.00    -0.481 OA
ATOM     28  H   LIG    1       -1.686   5.432  -0.071  0.00  0.00    +0.295 HD
ENDBRANCH  25  27
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH  10  22
TORSDOF 8