REMARK  Name = BDB061944
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.320   0.547   2.794  0.00  0.00    -0.310 N 
ATOM      2  H   LIG    1       -1.250   0.725   2.415  0.00  0.00    +0.149 HD
ATOM      3  C   LIG    1        0.037  -0.761   3.038  0.00  0.00    +0.234 C 
ATOM      4  O   LIG    1        1.144  -1.083   3.461  0.00  0.00    -0.274 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -1.101  -1.777   2.784  0.00  0.00    +0.164 C 
ATOM      6  N   LIG    1       -1.519  -1.774   1.375  0.00  0.00    -0.287 N 
ATOM      7  C   LIG    1       -2.386  -0.832   0.867  0.00  0.00    +0.217 C 
ATOM      8  O   LIG    1       -2.754   0.113   1.565  0.00  0.00    -0.276 OA
ATOM      9  C   LIG    1       -0.956  -2.913   0.661  0.00  0.00    +0.140 C 
ATOM     10  C   LIG    1       -0.054  -3.620   1.675  0.00  0.00    +0.134 C 
ATOM     11  C   LIG    1       -0.655  -3.218   3.021  0.00  0.00    +0.065 C 
BRANCH  10  12
ATOM     12  O   LIG    1       -0.051  -5.029   1.504  0.00  0.00    -0.390 OA
ATOM     13  H   LIG    1       -0.931  -5.375   1.729  0.00  0.00    +0.210 HD
ENDBRANCH  10  12
BRANCH   7  14
ATOM     14  C   LIG    1       -2.804  -1.014  -0.589  0.00  0.00    +0.102 C 
BRANCH  14  15
ATOM     15  C   LIG    1       -3.833  -0.009  -1.165  0.00  0.00    -0.029 C 
ATOM     16  C   LIG    1       -3.295   1.432  -1.156  0.00  0.00    +0.011 C 
ATOM     17  C   LIG    1       -4.102  -0.405  -2.634  0.00  0.00    +0.011 C 
ATOM     18  C   LIG    1       -5.168  -0.074  -0.404  0.00  0.00    +0.011 C 
ENDBRANCH  14  15
ENDBRANCH   7  14
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  C   LIG    1        0.624   1.636   2.860  0.00  0.00    +0.139 C 
BRANCH  19  23
ATOM     20  C   LIG    1        3.100   2.045  -0.683  0.00  0.00    +0.002 A 
ATOM     21  C   LIG    1        1.772   1.600  -0.819  0.00  0.00    +0.063 A 
ATOM     22  C   LIG    1        0.969   1.489   0.336  0.00  0.00    +0.018 A 
ATOM     23  C   LIG    1        1.478   1.756   1.617  0.00  0.00    -0.030 A 
ATOM     24  C   LIG    1        2.803   2.188   1.730  0.00  0.00    +0.006 A 
ATOM     25  C   LIG    1        3.603   2.331   0.595  0.00  0.00    +0.010 A 
BRANCH  20  28
ATOM     26  C   LIG    1        5.262  -0.027  -1.873  0.00  0.00    +0.067 C 
ATOM     27  C   LIG    1        4.941   1.343  -2.355  0.00  0.00    +0.053 A 
ATOM     28  C   LIG    1        3.996   2.210  -1.826  0.00  0.00    +0.042 A 
ATOM     29  S   LIG    1        3.998   3.683  -2.708  0.00  0.00    -0.075 S 
ATOM     30  C   LIG    1        5.223   3.054  -3.724  0.00  0.00    +0.156 A 
ATOM     31  N   LIG    1        5.641   1.840  -3.445  0.00  0.00    -0.252 NA
ENDBRANCH  20  28
BRANCH  21  32
ATOM     32  C   LIG    1        1.182   1.244  -2.163  0.00  0.00    +0.418 C 
ATOM     33  F   LIG    1       -0.021   0.602  -2.061  0.00  0.00    -0.166 F 
ATOM     34  F   LIG    1        1.964   0.403  -2.893  0.00  0.00    -0.166 F 
ATOM     35  F   LIG    1        0.945   2.331  -2.947  0.00  0.00    -0.166 F 
ENDBRANCH  21  32
ENDBRANCH  19  23
ENDBRANCH   1  19
TORSDOF 8