REMARK  Name = BDB061039
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.551  -4.763  -0.512  0.00  0.00    +0.046 C 
ATOM      2  C   LIG    1       -0.585  -3.406   0.131  0.00  0.00    -0.024 A 
ATOM      3  C   LIG    1        0.459  -2.882   0.913  0.00  0.00    +0.110 A 
ATOM      4  C   LIG    1        0.356  -1.594   1.469  0.00  0.00    +0.052 A 
ATOM      5  C   LIG    1       -0.769  -0.799   1.236  0.00  0.00    +0.035 A 
ATOM      6  C   LIG    1       -1.818  -1.327   0.489  0.00  0.00    +0.023 A 
ATOM      7  C   LIG    1       -1.729  -2.615  -0.051  0.00  0.00    +0.007 A 
ENDROOT
BRANCH   5   8
ATOM      8  N   LIG    1       -0.749   0.508   1.764  0.00  0.00    -0.284 N 
ATOM      9  H   LIG    1        0.090   0.758   2.274  0.00  0.00    +0.155 HD
ATOM     10  C   LIG    1       -1.665   1.527   1.524  0.00  0.00    +0.239 C 
ATOM     11  O   LIG    1       -2.691   1.428   0.857  0.00  0.00    -0.273 OA
BRANCH  10  12
ATOM     12  C   LIG    1       -1.253   2.834   2.215  0.00  0.00    +0.243 C 
BRANCH  12  13
ATOM     13  N   LIG    1       -2.006   3.959   1.678  0.00  0.00    -0.219 N 
ATOM     14  C   LIG    1       -1.652   4.458   0.422  0.00  0.00    +0.289 A 
ATOM     15  O   LIG    1       -0.680   4.042  -0.209  0.00  0.00    -0.265 OA
ATOM     16  C   LIG    1       -2.523   5.535  -0.117  0.00  0.00    +0.143 A 
ATOM     17 CL   LIG    1       -2.163   6.194  -1.664  0.00  0.00    -0.075 Cl
ATOM     18  C   LIG    1       -3.553   5.957   0.605  0.00  0.00    +0.167 A 
ATOM     19  F   LIG    1       -4.406   6.925   0.221  0.00  0.00    -0.202 F 
ATOM     20  C   LIG    1       -3.785   5.355   1.914  0.00  0.00    +0.173 A 
ATOM     21  N   LIG    1       -3.064   4.419   2.437  0.00  0.00    -0.173 NA
ENDBRANCH  12  13
ENDBRANCH  10  12
ENDBRANCH   5   8
BRANCH   3  22
ATOM     22  S   LIG    1        1.962  -3.780   1.255  0.00  0.00    +0.059 S 
ATOM     23  O   LIG    1        1.707  -5.198   1.141  0.00  0.00    -0.153 OA
ATOM     24  O   LIG    1        2.576  -3.230   2.443  0.00  0.00    -0.153 OA
BRANCH  22  25
ATOM     25  N   LIG    1        2.909  -3.369  -0.070  0.00  0.00    -0.190 NA
ATOM     26  H   LIG    1        3.288  -4.184  -0.550  0.00  0.00    +0.148 HD
BRANCH  25  27
ATOM     27  C   LIG    1        3.728  -2.146  -0.012  0.00  0.00    +0.112 C 
BRANCH  27  28
ATOM     28  C   LIG    1        3.741  -1.440  -1.366  0.00  0.00    +0.072 C 
BRANCH  28  29
ATOM     29  C   LIG    1        2.509  -0.596  -1.569  0.00  0.00    +0.043 A 
ATOM     30  N   LIG    1        2.512   0.634  -0.995  0.00  0.00    -0.260 NA
ATOM     31  C   LIG    1        1.416   1.405  -1.180  0.00  0.00    +0.111 A 
ATOM     32  C   LIG    1        0.301   1.001  -1.893  0.00  0.00    +0.020 A 
ATOM     33  C   LIG    1        0.308  -0.267  -2.460  0.00  0.00    +0.003 A 
ATOM     34  C   LIG    1        1.427  -1.080  -2.299  0.00  0.00    +0.023 A 
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  25  27
ENDBRANCH  22  25
ENDBRANCH   3  22
TORSDOF 8