REMARK  Name = BDB033598
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.961   2.395  -0.998  0.00  0.00    +0.192 A 
ATOM      2  C   LIG    1       -0.003   1.357  -1.138  0.00  0.00    +0.106 A 
ATOM      3  C   LIG    1        1.035   1.974  -1.808  0.00  0.00    +0.173 A 
ATOM      4  C   LIG    1        2.237   1.361  -2.137  0.00  0.00    +0.054 A 
ATOM      5  C   LIG    1        2.400   0.010  -1.764  0.00  0.00    -0.031 A 
ATOM      6  C   LIG    1        1.337  -0.685  -1.133  0.00  0.00    -0.001 A 
ATOM      7  C   LIG    1        1.478  -2.146  -0.767  0.00  0.00    +0.042 C 
ATOM      8  C   LIG    1        0.163  -2.774  -0.335  0.00  0.00    +0.046 C 
ATOM      9  C   LIG    1       -0.586  -1.792   0.537  0.00  0.00    +0.229 C 
ATOM     10  O   LIG    1       -0.937  -0.635  -0.221  0.00  0.00    -0.491 OA
ATOM     11  O   LIG    1        0.695   3.256  -2.100  0.00  0.00    -0.353 OA
ATOM     12  C   LIG    1        0.134  -0.004  -0.806  0.00  0.00    +0.138 A 
ATOM     13  N   LIG    1       -0.581   3.512  -1.628  0.00  0.00    -0.060 NA
ENDROOT
BRANCH   1  14
ATOM     14  N   LIG    1       -2.211   2.360  -0.390  0.00  0.00    -0.196 N 
ATOM     15  H   LIG    1       -2.747   3.208  -0.572  0.00  0.00    +0.175 HD
BRANCH  14  16
ATOM     16  S   LIG    1       -2.349   2.030   1.262  0.00  0.00    +0.081 S 
ATOM     17  O   LIG    1       -3.102   3.142   1.811  0.00  0.00    -0.150 OA
ATOM     18  O   LIG    1       -1.028   1.709   1.766  0.00  0.00    -0.150 OA
BRANCH  16  20
ATOM     19  C   LIG    1       -4.321   0.276   0.385  0.00  0.00    +0.150 A 
ATOM     20  C   LIG    1       -3.400   0.600   1.393  0.00  0.00    +0.191 A 
ATOM     21  C   LIG    1       -3.295  -0.215   2.539  0.00  0.00    +0.150 A 
ATOM     22  C   LIG    1       -4.098  -1.359   2.640  0.00  0.00    +0.048 A 
ATOM     23  C   LIG    1       -5.006  -1.682   1.633  0.00  0.00    +0.007 A 
ATOM     24  C   LIG    1       -5.129  -0.860   0.518  0.00  0.00    +0.048 A 
BRANCH  19  26
ATOM     25  C   LIG    1       -4.354   0.460  -1.937  0.00  0.00    +0.277 C 
ATOM     26  O   LIG    1       -4.531   1.115  -0.678  0.00  0.00    -0.493 OA
ENDBRANCH  19  26
BRANCH  21  27
ATOM     27  O   LIG    1       -2.430   0.179   3.521  0.00  0.00    -0.493 OA
ATOM     28  C   LIG    1       -2.251  -0.662   4.652  0.00  0.00    +0.277 C 
ENDBRANCH  21  27
ENDBRANCH  16  20
ENDBRANCH  14  16
ENDBRANCH   1  14
BRANCH   5  29
ATOM     29  C   LIG    1        3.740  -0.640  -2.083  0.00  0.00    +0.091 C 
BRANCH  29  30
ATOM     30  C   LIG    1        4.924   0.034  -1.421  0.00  0.00    +0.046 A 
ATOM     31  N   LIG    1        5.822   0.643  -2.236  0.00  0.00    -0.260 NA
ATOM     32  C   LIG    1        6.875   1.255  -1.652  0.00  0.00    +0.111 A 
ATOM     33  C   LIG    1        7.085   1.291  -0.285  0.00  0.00    +0.020 A 
ATOM     34  C   LIG    1        6.160   0.661   0.537  0.00  0.00    +0.003 A 
ATOM     35  C   LIG    1        5.063   0.022  -0.034  0.00  0.00    +0.023 A 
ENDBRANCH  29  30
ENDBRANCH   5  29
TORSDOF 7