REMARK  Name = BDB049531
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.844   0.442  -1.573  0.00  0.00    +0.121 A 
ATOM      2  C   LIG    1        2.027   1.156  -1.393  0.00  0.00    +0.046 A 
ATOM      3  C   LIG    1        3.152   0.525  -0.848  0.00  0.00    +0.011 A 
ATOM      4  C   LIG    1        3.101  -0.823  -0.476  0.00  0.00    -0.024 A 
ATOM      5  C   LIG    1        1.919  -1.541  -0.679  0.00  0.00    +0.011 A 
ATOM      6  C   LIG    1        0.799  -0.909  -1.226  0.00  0.00    +0.046 A 
ENDROOT
BRANCH   4   7
ATOM      7  C   LIG    1        4.270  -1.511   0.081  0.00  0.00    +0.028 C 
ATOM      8  C   LIG    1        4.889  -1.217   1.231  0.00  0.00    +0.080 C 
ATOM      9  C   LIG    1        6.062  -1.996   1.710  0.00  0.00    +0.258 C 
ATOM     10  O   LIG    1        6.576  -2.935   1.124  0.00  0.00    -0.269 OA
ATOM     11  N   LIG    1        6.483  -1.505   2.909  0.00  0.00    -0.243 N 
ATOM     12  H   LIG    1        7.271  -1.908   3.389  0.00  0.00    +0.159 HD
ATOM     13  C   LIG    1        5.814  -0.451   3.440  0.00  0.00    +0.283 C 
ATOM     14  O   LIG    1        6.075   0.104   4.493  0.00  0.00    -0.262 OA
ATOM     15  S   LIG    1        4.504   0.015   2.375  0.00  0.00    -0.026 S 
ENDBRANCH   4   7
BRANCH   1  16
ATOM     16  O   LIG    1       -0.314   0.936  -2.102  0.00  0.00    -0.490 OA
BRANCH  16  17
ATOM     17  C   LIG    1       -0.462   2.358  -2.117  0.00  0.00    +0.248 C 
BRANCH  17  18
ATOM     18  C   LIG    1       -1.915   2.724  -2.467  0.00  0.00    +0.147 C 
BRANCH  18  20
ATOM     19  C   LIG    1       -2.778   3.479  -0.255  0.00  0.00    +0.131 C 
ATOM     20  N   LIG    1       -2.853   2.518  -1.351  0.00  0.00    -0.309 N 
BRANCH  20  21
ATOM     21  C   LIG    1       -3.280   1.257  -1.018  0.00  0.00    +0.162 A 
ATOM     22  S   LIG    1       -3.527  -0.008  -2.178  0.00  0.00    -0.052 S 
ATOM     23  C   LIG    1       -4.015  -1.087  -0.938  0.00  0.00    +0.041 A 
ATOM     24  C   LIG    1       -3.992  -0.411   0.279  0.00  0.00    +0.080 A 
ATOM     25  C   LIG    1       -4.366  -1.105   1.448  0.00  0.00    +0.029 A 
ATOM     26  C   LIG    1       -4.747  -2.449   1.368  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1       -4.762  -3.104   0.141  0.00  0.00    +0.001 A 
ATOM     28  C   LIG    1       -4.397  -2.436  -1.032  0.00  0.00    +0.017 A 
ATOM     29  N   LIG    1       -3.595   0.911   0.213  0.00  0.00    -0.225 NA
ENDBRANCH  20  21
ENDBRANCH  18  20
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH   1  16
TORSDOF 6