REMARK  Name = BDB059921
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.275  -1.454   0.212  0.00  0.00    +0.202 A 
ATOM      2  C   LIG    1       -1.413  -0.504  -0.337  0.00  0.00    +0.099 A 
ATOM      3  N   LIG    1       -0.302  -1.261  -0.717  0.00  0.00    -0.269 N 
ATOM      4  C   LIG    1        0.907  -0.715  -1.196  0.00  0.00    +0.202 A 
ATOM      5  N   LIG    1        0.992   0.574  -1.350  0.00  0.00    -0.224 NA
ATOM      6  C   LIG    1       -0.114   1.334  -1.066  0.00  0.00    +0.120 A 
ATOM      7  C   LIG    1       -0.606  -2.581  -0.522  0.00  0.00    +0.209 A 
ATOM      8  C   LIG    1       -1.312   0.914  -0.587  0.00  0.00    +0.001 A 
ATOM      9  N   LIG    1       -1.771  -2.738   0.051  0.00  0.00    -0.217 NA
ENDROOT
BRANCH   8  10
ATOM     10  C   LIG    1       -2.381   2.010  -0.479  0.00  0.00    +0.027 C 
ATOM     11  C   LIG    1       -2.882   2.318   0.929  0.00  0.00    +0.036 C 
ATOM     12  C   LIG    1       -3.805   3.540   0.918  0.00  0.00    +0.160 C 
ATOM     13  O   LIG    1       -4.437   3.766  -0.345  0.00  0.00    -0.380 OA
ATOM     14  C   LIG    1       -4.799   2.551  -0.999  0.00  0.00    +0.160 C 
ATOM     15  C   LIG    1       -3.541   1.829  -1.473  0.00  0.00    +0.036 C 
ENDBRANCH   8  10
BRANCH   1  17
ATOM     16  C   LIG    1       -4.362  -2.910   1.327  0.00  0.00    +0.202 C 
ATOM     17  S   LIG    1       -3.773  -1.259   1.070  0.00  0.00    +0.013 S 
ATOM     18  O   LIG    1       -4.668  -0.587   0.151  0.00  0.00    -0.168 OA
ATOM     19  O   LIG    1       -3.393  -0.696   2.351  0.00  0.00    -0.168 OA
ENDBRANCH   1  17
BRANCH   4  20
ATOM     20  N   LIG    1        1.965  -1.553  -1.480  0.00  0.00    -0.310 N 
ATOM     21  H   LIG    1        1.953  -2.505  -1.137  0.00  0.00    +0.149 HD
BRANCH  20  22
ATOM     22  C   LIG    1        3.304  -1.070  -1.758  0.00  0.00    +0.143 C 
BRANCH  22  23
ATOM     23  C   LIG    1        4.189  -1.294  -0.567  0.00  0.00    +0.012 A 
ATOM     24  C   LIG    1        4.300  -0.378   0.475  0.00  0.00    +0.005 A 
ATOM     25  C   LIG    1        3.606   0.913   0.698  0.00  0.00    +0.080 C 
ATOM     26  C   LIG    1        4.460   1.460   1.840  0.00  0.00    +0.234 C 
ATOM     27  O   LIG    1        5.102   0.354   2.517  0.00  0.00    -0.491 OA
ATOM     28  C   LIG    1        5.109  -0.640   1.574  0.00  0.00    +0.124 A 
ATOM     29  C   LIG    1        5.831  -1.811   1.700  0.00  0.00    +0.049 A 
ATOM     30  C   LIG    1        5.734  -2.745   0.670  0.00  0.00    +0.042 A 
ATOM     31  C   LIG    1        4.922  -2.483  -0.442  0.00  0.00    +0.129 A 
ATOM     32  F   LIG    1        4.834  -3.416  -1.401  0.00  0.00    -0.205 F 
ENDBRANCH  22  23
ENDBRANCH  20  22
ENDBRANCH   4  20
TORSDOF 5