REMARK  Name = BDB023169
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.542   1.717  -1.265  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -1.129   2.535  -0.836  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.885   0.483  -1.324  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.460  -0.542  -1.657  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.501   0.550  -0.908  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.161  -0.636  -0.702  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.430  -0.344  -0.314  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        2.611   1.028  -0.264  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        3.868   1.504   0.124  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        4.889   0.602   0.441  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        4.683  -0.784   0.371  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        4.103   2.821   0.201  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        3.421  -1.276  -0.006  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        1.369   1.600  -0.649  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        5.723  -1.679   0.707  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1        7.137  -1.434   0.640  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1        7.320  -2.950   0.761  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1        5.872  -3.040   0.271  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -3.070   1.979  -1.854  0.00  0.00    +0.076 S 
ATOM     20  O   LIG    1       -3.462   3.293  -1.387  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -3.012   1.717  -3.269  0.00  0.00    -0.150 OA
BRANCH  19  23
ATOM     22  C   LIG    1       -4.235   0.861   0.427  0.00  0.00    -0.020 A 
ATOM     23  C   LIG    1       -4.098   0.781  -0.992  0.00  0.00    +0.123 A 
ATOM     24  C   LIG    1       -4.794  -0.219  -1.725  0.00  0.00    +0.082 A 
ATOM     25  C   LIG    1       -5.600  -1.136  -1.017  0.00  0.00    +0.014 A 
ATOM     26  C   LIG    1       -5.749  -1.057   0.360  0.00  0.00    +0.001 A 
ATOM     27  C   LIG    1       -5.089  -0.062   1.067  0.00  0.00    +0.005 A 
BRANCH  24  28
ATOM     28  C   LIG    1       -4.768  -0.364  -3.235  0.00  0.00    +0.419 C 
ATOM     29  F   LIG    1       -3.550  -0.675  -3.744  0.00  0.00    -0.166 F 
ATOM     30  F   LIG    1       -5.236   0.738  -3.879  0.00  0.00    -0.166 F 
ATOM     31  F   LIG    1       -5.585  -1.376  -3.671  0.00  0.00    -0.166 F 
ENDBRANCH  24  28
BRANCH  22  32
ATOM     32  C   LIG    1       -3.598   1.922   1.313  0.00  0.00    +0.037 C 
BRANCH  32  34
ATOM     33  C   LIG    1       -1.688   0.551   2.311  0.00  0.00    +0.004 C 
ATOM     34  C   LIG    1       -2.908   1.416   2.591  0.00  0.00    +0.001 C 
ENDBRANCH  32  34
ENDBRANCH  22  32
ENDBRANCH  19  23
ENDBRANCH   1  19
TORSDOF 7