REMARK  Name = BDB015629
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.500   0.480   0.226  0.00  0.00    +0.241 A 
ATOM      2  N   LIG    1        1.000   1.617  -0.227  0.00  0.00    -0.193 NA
ATOM      3  C   LIG    1       -0.285   1.541  -0.567  0.00  0.00    +0.170 A 
ATOM      4  N   LIG    1       -1.016   0.430  -0.507  0.00  0.00    -0.175 NA
ATOM      5  C   LIG    1       -0.359  -0.658  -0.104  0.00  0.00    +0.328 A 
ATOM      6  N   LIG    1        0.910  -0.698   0.272  0.00  0.00    -0.160 NA
ENDROOT
BRANCH   3   7
ATOM      7  C   LIG    1       -0.940   2.788  -1.050  0.00  0.00    +0.036 A 
ATOM      8  C   LIG    1       -2.225   2.756  -1.459  0.00  0.00    +0.100 A 
ATOM      9  N   LIG    1       -2.891   3.883  -1.921  0.00  0.00    -0.318 N 
ATOM     10  C   LIG    1       -4.276   3.744  -2.342  0.00  0.00    +0.152 C 
ATOM     11  C   LIG    1       -2.280   5.131  -2.001  0.00  0.00    +0.251 A 
ATOM     12  O   LIG    1       -2.815   6.159  -2.406  0.00  0.00    -0.268 OA
ATOM     13  C   LIG    1       -0.866   5.181  -1.552  0.00  0.00    +0.071 A 
ATOM     14  C   LIG    1       -0.255   4.074  -1.110  0.00  0.00    +0.018 A 
ENDBRANCH   3   7
BRANCH   1  15
ATOM     15  N   LIG    1        2.870   0.538   0.492  0.00  0.00    -0.188 N 
ATOM     16  H   LIG    1        3.233   1.479   0.361  0.00  0.00    +0.176 HD
BRANCH  15  17
ATOM     17  S   LIG    1        3.345  -0.074   1.971  0.00  0.00    +0.045 S 
ATOM     18  O   LIG    1        4.596   0.599   2.257  0.00  0.00    -0.155 OA
ATOM     19  O   LIG    1        2.244  -0.003   2.906  0.00  0.00    -0.155 OA
BRANCH  17  20
ATOM     20  C   LIG    1        3.716  -1.785   1.579  0.00  0.00    +0.188 C 
BRANCH  20  21
ATOM     21  C   LIG    1        4.043  -2.625   2.812  0.00  0.00    +0.024 C 
BRANCH  21  23
ATOM     22  C   LIG    1        6.583  -2.376   2.682  0.00  0.00    +0.004 C 
ATOM     23  C   LIG    1        5.338  -2.269   3.547  0.00  0.00    -0.002 C 
ENDBRANCH  21  23
ENDBRANCH  20  21
ENDBRANCH  17  20
ENDBRANCH  15  17
ENDBRANCH   1  15
BRANCH   5  24
ATOM     24  O   LIG    1       -1.037  -1.867   0.004  0.00  0.00    -0.420 OA
BRANCH  24  25
ATOM     25  C   LIG    1       -2.227  -1.956  -0.678  0.00  0.00    +0.170 A 
ATOM     26  C   LIG    1       -2.243  -1.970  -2.075  0.00  0.00    +0.166 A 
ATOM     27  F   LIG    1       -1.098  -1.869  -2.766  0.00  0.00    -0.202 F 
ATOM     28  C   LIG    1       -3.441  -2.090  -2.771  0.00  0.00    +0.042 A 
ATOM     29  C   LIG    1       -4.636  -2.210  -2.064  0.00  0.00    +0.003 A 
ATOM     30  C   LIG    1       -4.625  -2.218  -0.665  0.00  0.00    +0.007 A 
ATOM     31  C   LIG    1       -3.420  -2.103   0.045  0.00  0.00    -0.005 A 
ATOM     32  C   LIG    1       -3.419  -2.110   1.546  0.00  0.00    +0.047 C 
ENDBRANCH  24  25
ENDBRANCH   5  24
TORSDOF 8