REMARK  Name = BDB058949
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.348  -1.167   0.270  0.00  0.00    +0.045 A 
ATOM      2  C   LIG    1       -1.767  -2.493   0.276  0.00  0.00    +0.179 A 
ATOM      3  O   LIG    1       -2.904  -2.560   1.042  0.00  0.00    -0.353 OA
ATOM      4  N   LIG    1       -3.220  -1.328   1.561  0.00  0.00    -0.077 NA
ATOM      5  C   LIG    1       -2.281  -0.491   1.114  0.00  0.00    +0.121 A 
ENDROOT
BRANCH   5   6
ATOM      6  C   LIG    1       -2.317   0.919   1.483  0.00  0.00    +0.034 A 
ATOM      7  C   LIG    1       -3.216   1.800   0.840  0.00  0.00    +0.065 A 
ATOM      8  C   LIG    1       -3.241   3.155   1.227  0.00  0.00    +0.013 A 
ATOM      9  C   LIG    1       -2.388   3.632   2.221  0.00  0.00    +0.002 A 
ATOM     10  C   LIG    1       -1.499   2.765   2.847  0.00  0.00    +0.021 A 
ATOM     11  C   LIG    1       -1.462   1.415   2.486  0.00  0.00    +0.051 A 
ATOM     12 CL   LIG    1       -0.330   0.406   3.322  0.00  0.00    -0.083 Cl
BRANCH   7  13
ATOM     13  C   LIG    1       -4.149   1.326  -0.251  0.00  0.00    +0.418 C 
ATOM     14  F   LIG    1       -4.747   2.358  -0.917  0.00  0.00    -0.166 F 
ATOM     15  F   LIG    1       -5.166   0.551   0.205  0.00  0.00    -0.166 F 
ATOM     16  F   LIG    1       -3.509   0.609  -1.218  0.00  0.00    -0.166 F 
ENDBRANCH   7  13
ENDBRANCH   5   6
BRANCH   2  17
ATOM     17  C   LIG    1       -1.249  -3.681  -0.355  0.00  0.00    +0.057 A 
ATOM     18  S   LIG    1        0.385  -3.873  -0.828  0.00  0.00    -0.093 S 
ATOM     19  C   LIG    1        0.115  -5.457  -1.406  0.00  0.00    +0.046 A 
ATOM     20  C   LIG    1       -1.191  -5.851  -1.232  0.00  0.00    +0.008 A 
ATOM     21  C   LIG    1       -1.974  -4.830  -0.619  0.00  0.00    +0.019 A 
ENDBRANCH   2  17
BRANCH   1  22
ATOM     22  C   LIG    1       -0.209  -0.531  -0.454  0.00  0.00    +0.143 C 
BRANCH  22  23
ATOM     23  N   LIG    1        1.048  -0.514   0.285  0.00  0.00    -0.340 N 
ATOM     24  H   LIG    1        0.914  -0.442   1.292  0.00  0.00    +0.146 HD
BRANCH  23  28
ATOM     25  C   LIG    1        4.411   1.698  -0.992  0.00  0.00    +0.059 A 
ATOM     26  C   LIG    1        4.274   1.294   0.337  0.00  0.00    +0.017 A 
ATOM     27  C   LIG    1        3.145   0.571   0.737  0.00  0.00    +0.024 A 
ATOM     28  C   LIG    1        2.117   0.261  -0.166  0.00  0.00    +0.027 A 
ATOM     29  C   LIG    1        2.290   0.638  -1.503  0.00  0.00    +0.024 A 
ATOM     30  C   LIG    1        3.417   1.362  -1.914  0.00  0.00    +0.017 A 
BRANCH  25  32
ATOM     31  O   LIG    1        6.527   2.789  -0.632  0.00  0.00    -0.245 OA
ATOM     32  C   LIG    1        5.622   2.461  -1.378  0.00  0.00    +0.337 C 
BRANCH  32  33
ATOM     33  O   LIG    1        5.644   2.784  -2.683  0.00  0.00    -0.477 OA
ATOM     34  H   LIG    1        6.487   3.271  -2.789  0.00  0.00    +0.295 HD
ENDBRANCH  32  33
ENDBRANCH  25  32
ENDBRANCH  23  28
ENDBRANCH  22  23
ENDBRANCH   1  22
TORSDOF 8