REMARK  Name = BDB023114
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.403  -0.365  -1.995  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.776  -0.004  -1.277  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -1.118  -1.629  -2.522  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.879  -2.257  -3.241  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.183  -2.107  -2.104  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        0.955  -1.327  -1.278  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.104  -2.014  -1.032  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        2.085  -3.235  -1.689  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        3.195  -4.073  -1.531  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        4.271  -3.664  -0.736  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        4.271  -2.417  -0.093  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        3.238  -5.270  -2.132  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        3.157  -1.570  -0.233  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        0.848  -3.288  -2.379  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        5.362  -2.028   0.716  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1        5.767  -0.689   1.042  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1        7.095  -1.295   1.508  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1        6.721  -2.487   0.621  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -2.939   0.257  -1.970  0.00  0.00    +0.078 S 
ATOM     20  O   LIG    1       -3.776  -0.587  -1.146  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -3.298   0.604  -3.328  0.00  0.00    -0.150 OA
BRANCH  19  24
ATOM     22  C   LIG    1       -3.265   4.158  -0.928  0.00  0.00    -0.046 A 
ATOM     23  C   LIG    1       -3.390   2.928  -1.584  0.00  0.00    +0.036 A 
ATOM     24  C   LIG    1       -2.746   1.788  -1.080  0.00  0.00    +0.150 A 
ATOM     25  C   LIG    1       -1.982   1.856   0.091  0.00  0.00    +0.147 A 
ATOM     26  C   LIG    1       -1.844   3.090   0.732  0.00  0.00    +0.048 A 
ATOM     27  C   LIG    1       -2.489   4.227   0.234  0.00  0.00    +0.007 A 
BRANCH  22  29
ATOM     28  C   LIG    1       -5.375   5.511  -0.878  0.00  0.00    +0.009 C 
ATOM     29  C   LIG    1       -3.973   5.380  -1.453  0.00  0.00    +0.032 C 
ENDBRANCH  22  29
BRANCH  25  30
ATOM     30  O   LIG    1       -1.330   0.729   0.515  0.00  0.00    -0.487 OA
BRANCH  30  31
ATOM     31  C   LIG    1       -1.358   0.467   1.928  0.00  0.00    +0.174 C 
ATOM     32  C   LIG    1       -0.445  -0.729   2.194  0.00  0.00    +0.044 C 
ATOM     33  C   LIG    1       -1.285  -1.925   1.771  0.00  0.00    +0.004 C 
ATOM     34  C   LIG    1       -2.714  -1.557   2.154  0.00  0.00    +0.004 C 
ATOM     35  C   LIG    1       -2.725  -0.044   2.386  0.00  0.00    +0.044 C 
ENDBRANCH  30  31
ENDBRANCH  25  30
ENDBRANCH  19  24
ENDBRANCH   1  19
TORSDOF 7