REMARK  Name = BDB044782
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.836  -0.048   2.671  0.00  0.00    +0.066 C 
ATOM      2  C   LIG    1       -0.384  -0.601   2.650  0.00  0.00    +0.083 C 
ATOM      3  C   LIG    1       -1.231  -1.020   1.493  0.00  0.00    +0.261 C 
ATOM      4  O   LIG    1       -0.913  -0.952   0.315  0.00  0.00    -0.269 OA
ATOM      5  N   LIG    1       -2.427  -1.531   1.941  0.00  0.00    -0.219 N 
ATOM      6  C   LIG    1       -2.638  -1.568   3.288  0.00  0.00    +0.286 C 
ATOM      7  O   LIG    1       -3.638  -1.965   3.863  0.00  0.00    -0.262 OA
ATOM      8  S   LIG    1       -1.221  -0.977   4.127  0.00  0.00    -0.026 S 
ENDROOT
BRANCH   1  11
ATOM      9  C   LIG    1        3.484   0.608   0.355  0.00  0.00    +0.136 A 
ATOM     10  O   LIG    1        2.982   0.156   1.539  0.00  0.00    -0.455 OA
ATOM     11  C   LIG    1        1.615   0.327   1.545  0.00  0.00    +0.130 A 
ATOM     12  C   LIG    1        1.278   0.954   0.352  0.00  0.00    +0.050 A 
ATOM     13  C   LIG    1        2.461   1.121  -0.407  0.00  0.00    +0.050 A 
BRANCH   9  16
ATOM     14  C   LIG    1        4.678  -0.440  -2.186  0.00  0.00    +0.045 C 
ATOM     15  C   LIG    1        5.518   0.020  -1.020  0.00  0.00    -0.026 A 
ATOM     16  C   LIG    1        4.928   0.467   0.184  0.00  0.00    +0.021 A 
ATOM     17  C   LIG    1        5.757   0.804   1.273  0.00  0.00    +0.012 A 
ATOM     18  C   LIG    1        7.146   0.726   1.184  0.00  0.00    +0.002 A 
ATOM     19  C   LIG    1        7.735   0.327  -0.008  0.00  0.00    +0.015 A 
ATOM     20  C   LIG    1        6.930  -0.004  -1.103  0.00  0.00    +0.062 A 
BRANCH  20  21
ATOM     21  C   LIG    1        7.639  -0.372  -2.347  0.00  0.00    +0.337 C 
ATOM     22  O   LIG    1        8.401  -1.316  -2.436  0.00  0.00    -0.245 OA
BRANCH  21  23
ATOM     23  O   LIG    1        7.381   0.502  -3.344  0.00  0.00    -0.477 OA
ATOM     24  H   LIG    1        6.827   1.258  -3.073  0.00  0.00    +0.295 HD
ENDBRANCH  21  23
ENDBRANCH  20  21
ENDBRANCH   9  16
ENDBRANCH   1  11
BRANCH   5  25
ATOM     25  C   LIG    1       -3.477  -1.897   1.015  0.00  0.00    +0.213 C 
BRANCH  25  26
ATOM     26  C   LIG    1       -4.331  -0.663   0.697  0.00  0.00    +0.235 C 
ATOM     27  N   LIG    1       -5.358  -0.956  -0.190  0.00  0.00    -0.284 N 
ATOM     28  H   LIG    1       -5.424  -1.912  -0.519  0.00  0.00    +0.155 HD
ATOM     29  O   LIG    1       -4.091   0.434   1.193  0.00  0.00    -0.274 OA
BRANCH  27  30
ATOM     30  C   LIG    1       -6.332  -0.071  -0.698  0.00  0.00    +0.034 A 
ATOM     31  C   LIG    1       -7.271  -0.603  -1.595  0.00  0.00    +0.026 A 
ATOM     32  C   LIG    1       -8.269   0.206  -2.145  0.00  0.00    +0.040 A 
ATOM     33  C   LIG    1       -8.329   1.548  -1.798  0.00  0.00    +0.124 A 
ATOM     34  F   LIG    1       -9.285   2.325  -2.324  0.00  0.00    -0.205 F 
ATOM     35  C   LIG    1       -7.410   2.094  -0.912  0.00  0.00    +0.040 A 
ATOM     36  C   LIG    1       -6.411   1.284  -0.362  0.00  0.00    +0.026 A 
ENDBRANCH  27  30
ENDBRANCH  25  26
ENDBRANCH   5  25
TORSDOF 7