REMARK  Name = BDB049594
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.644   0.321   0.677  0.00  0.00    -0.215 N 
ATOM      2  C   LIG    1        0.743   1.697   0.500  0.00  0.00    +0.073 A 
ATOM      3  C   LIG    1        1.331   1.892  -0.755  0.00  0.00    +0.002 A 
ATOM      4  C   LIG    1        1.568   3.201  -1.222  0.00  0.00    +0.022 A 
ATOM      5  C   LIG    1        1.225   4.309  -0.432  0.00  0.00    +0.055 A 
ATOM      6  C   LIG    1        0.635   4.095   0.816  0.00  0.00    +0.014 A 
ATOM      7  C   LIG    1        1.562   0.616  -1.325  0.00  0.00    +0.033 A 
ATOM      8  C   LIG    1        0.391   2.803   1.298  0.00  0.00    +0.029 A 
ATOM      9  C   LIG    1        1.124  -0.353  -0.442  0.00  0.00    +0.044 A 
ENDROOT
BRANCH   5  10
ATOM     10  C   LIG    1        1.456   5.713  -0.935  0.00  0.00    +0.417 C 
ATOM     11  F   LIG    1        0.326   6.265  -1.456  0.00  0.00    -0.166 F 
ATOM     12  F   LIG    1        2.396   5.787  -1.918  0.00  0.00    -0.166 F 
ATOM     13  F   LIG    1        1.873   6.566   0.042  0.00  0.00    -0.166 F 
ENDBRANCH   5  10
BRANCH   1  14
ATOM     14  S   LIG    1       -0.170  -0.436   1.991  0.00  0.00    +0.084 S 
ATOM     15  O   LIG    1       -0.424   0.565   3.006  0.00  0.00    -0.148 OA
ATOM     16  O   LIG    1        0.602  -1.627   2.291  0.00  0.00    -0.148 OA
BRANCH  14  20
ATOM     17  C   LIG    1       -4.203  -1.669   0.237  0.00  0.00    +0.120 A 
ATOM     18  C   LIG    1       -3.387  -2.612   0.871  0.00  0.00    +0.047 A 
ATOM     19  C   LIG    1       -2.156  -2.241   1.414  0.00  0.00    +0.032 A 
ATOM     20  C   LIG    1       -1.736  -0.914   1.312  0.00  0.00    +0.111 A 
ATOM     21  C   LIG    1       -2.547   0.041   0.692  0.00  0.00    +0.032 A 
ATOM     22  C   LIG    1       -3.779  -0.341   0.151  0.00  0.00    +0.047 A 
BRANCH  17  24
ATOM     23  C   LIG    1       -6.263  -1.251  -0.878  0.00  0.00    +0.277 C 
ATOM     24  O   LIG    1       -5.379  -2.170  -0.248  0.00  0.00    -0.495 OA
ENDBRANCH  17  24
ENDBRANCH  14  20
ENDBRANCH   1  14
BRANCH   9  25
ATOM     25  C   LIG    1        1.143  -1.838  -0.665  0.00  0.00    +0.056 C 
BRANCH  25  26
ATOM     26  C   LIG    1        2.562  -2.414  -0.713  0.00  0.00    +0.017 C 
BRANCH  26  27
ATOM     27  C   LIG    1        3.272  -2.401   0.641  0.00  0.00    +0.121 C 
BRANCH  27  28
ATOM     28  C   LIG    1        4.661  -2.970   0.537  0.00  0.00    +0.305 C 
ATOM     29  O   LIG    1        5.201  -3.434  -0.453  0.00  0.00    -0.251 OA
BRANCH  28  30
ATOM     30  O   LIG    1        5.311  -2.929   1.716  0.00  0.00    -0.481 OA
ATOM     31  H   LIG    1        6.185  -3.326   1.522  0.00  0.00    +0.295 HD
ENDBRANCH  28  30
ENDBRANCH  27  28
ENDBRANCH  26  27
ENDBRANCH  25  26
ENDBRANCH   9  25
TORSDOF 9