REMARK  Name = BDB002554
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.104  -1.096  -1.126  0.00  0.00    +0.114 A 
ATOM      2  C   LIG    1       -1.137  -0.944  -2.093  0.00  0.00    +0.025 A 
ATOM      3  C   LIG    1       -2.309  -1.458  -1.520  0.00  0.00    +0.051 A 
ATOM      4  C   LIG    1       -3.533  -1.456  -2.212  0.00  0.00    +0.026 A 
ATOM      5  C   LIG    1       -3.565  -0.925  -3.504  0.00  0.00    +0.002 A 
ATOM      6  C   LIG    1       -2.415  -0.415  -4.095  0.00  0.00    +0.001 A 
ATOM      7  N   LIG    1       -1.981  -1.909  -0.254  0.00  0.00    -0.340 N 
ATOM      8  C   LIG    1       -1.200  -0.419  -3.403  0.00  0.00    +0.012 A 
ATOM      9  C   LIG    1       -0.646  -1.700  -0.012  0.00  0.00    +0.114 A 
ENDROOT
BRANCH   1  10
ATOM     10  S   LIG    1        1.538  -0.571  -1.295  0.00  0.00    +0.007 S 
ATOM     11  O   LIG    1        1.910  -0.986  -2.629  0.00  0.00    -0.169 OA
ATOM     12  O   LIG    1        2.195  -1.090  -0.110  0.00  0.00    -0.169 OA
BRANCH  10  13
ATOM     13  C   LIG    1        1.395   1.188  -1.179  0.00  0.00    +0.267 C 
BRANCH  13  15
ATOM     14  O   LIG    1        3.136   2.138  -2.453  0.00  0.00    -0.274 OA
ATOM     15  C   LIG    1        2.757   1.793  -1.330  0.00  0.00    +0.237 C 
ATOM     16  N   LIG    1        3.544   1.992  -0.211  0.00  0.00    -0.296 N 
ATOM     17  C   LIG    1        3.220   1.639   1.179  0.00  0.00    +0.136 C 
ATOM     18  C   LIG    1        4.368   0.844   1.815  0.00  0.00    +0.179 C 
ATOM     19  O   LIG    1        5.606   1.567   1.718  0.00  0.00    -0.377 OA
ATOM     20  C   LIG    1        5.944   1.802   0.341  0.00  0.00    +0.179 C 
ATOM     21  C   LIG    1        4.859   2.630  -0.356  0.00  0.00    +0.136 C 
ENDBRANCH  13  15
ENDBRANCH  10  13
ENDBRANCH   1  10
BRANCH   7  22
ATOM     22  C   LIG    1       -2.887  -2.550   0.694  0.00  0.00    +0.157 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -3.301  -1.597   1.790  0.00  0.00    -0.028 A 
ATOM     24  C   LIG    1       -2.748  -1.708   3.075  0.00  0.00    +0.007 A 
ATOM     25  C   LIG    1       -3.121  -0.822   4.089  0.00  0.00    +0.020 A 
ATOM     26  C   LIG    1       -4.048   0.183   3.823  0.00  0.00    +0.041 A 
ATOM     27 CL   LIG    1       -4.506   1.276   5.070  0.00  0.00    -0.084 Cl
ATOM     28  C   LIG    1       -4.605   0.309   2.553  0.00  0.00    +0.020 A 
ATOM     29  C   LIG    1       -4.233  -0.577   1.539  0.00  0.00    +0.007 A 
ENDBRANCH  22  23
ENDBRANCH   7  22
TORSDOF 5