REMARK  Name = BDB052586
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.110   2.076   0.003  0.00  0.00    +0.191 A 
ATOM      2  N   LIG    1        1.059   1.458  -0.193  0.00  0.00    -0.215 NA
ATOM      3  C   LIG    1        1.036   0.115  -0.310  0.00  0.00    +0.117 A 
ATOM      4  C   LIG    1       -0.143  -0.607  -0.250  0.00  0.00    +0.130 A 
ATOM      5  C   LIG    1       -1.318   0.118  -0.072  0.00  0.00    +0.139 A 
ATOM      6  N   LIG    1       -1.296   1.458   0.065  0.00  0.00    -0.206 NA
ENDROOT
BRANCH   1   8
ATOM      7  C   LIG    1       -1.670   4.155   0.897  0.00  0.00    +0.093 C 
ATOM      8  S   LIG    1       -0.048   3.842   0.160  0.00  0.00    -0.089 S 
ENDBRANCH   1   8
BRANCH   4   9
ATOM      9  C   LIG    1       -0.164  -2.069  -0.334  0.00  0.00    +0.343 C 
ATOM     10  O   LIG    1        0.467  -2.850   0.350  0.00  0.00    -0.245 OA
BRANCH   9  11
ATOM     11  O   LIG    1       -0.993  -2.490  -1.311  0.00  0.00    -0.477 OA
ATOM     12  H   LIG    1       -0.892  -3.467  -1.293  0.00  0.00    +0.295 HD
ENDBRANCH   9  11
ENDBRANCH   4   9
BRANCH   5  13
ATOM     13  N   LIG    1       -2.555  -0.542   0.054  0.00  0.00    -0.324 N 
ATOM     14  H   LIG    1       -2.631  -1.259  -0.671  0.00  0.00    +0.148 HD
BRANCH  13  15
ATOM     15  C   LIG    1       -3.730   0.319   0.080  0.00  0.00    +0.138 C 
BRANCH  15  16
ATOM     16  C   LIG    1       -4.965  -0.546   0.140  0.00  0.00    -0.028 A 
ATOM     17  C   LIG    1       -5.856  -0.610  -0.936  0.00  0.00    +0.025 A 
ATOM     18  C   LIG    1       -6.970  -1.428  -0.827  0.00  0.00    +0.111 A 
ATOM     19  N   LIG    1       -7.250  -2.177   0.260  0.00  0.00    -0.263 NA
ATOM     20  C   LIG    1       -6.377  -2.106   1.287  0.00  0.00    +0.111 A 
ATOM     21  C   LIG    1       -5.238  -1.318   1.275  0.00  0.00    +0.025 A 
ENDBRANCH  15  16
ENDBRANCH  13  15
ENDBRANCH   5  13
BRANCH   3  22
ATOM     22  S   LIG    1        2.618  -0.651  -0.658  0.00  0.00    -0.100 S 
BRANCH  22  23
ATOM     23  C   LIG    1        3.758   0.648  -0.078  0.00  0.00    +0.111 C 
BRANCH  23  24
ATOM     24  C   LIG    1        5.194   0.189  -0.159  0.00  0.00    -0.037 A 
ATOM     25  C   LIG    1        5.774  -0.527   0.898  0.00  0.00    +0.004 A 
ATOM     26  C   LIG    1        7.099  -0.960   0.818  0.00  0.00    +0.000 A 
ATOM     27  C   LIG    1        7.855  -0.685  -0.320  0.00  0.00    +0.000 A 
ATOM     28  C   LIG    1        7.287   0.018  -1.381  0.00  0.00    +0.000 A 
ATOM     29  C   LIG    1        5.962   0.451  -1.303  0.00  0.00    +0.004 A 
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH   3  22
TORSDOF 9