REMARK  Name = BDB049295
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.133   0.348  -1.895  0.00  0.00    +0.001 A 
ATOM      2  C   LIG    1       -0.895   0.278  -0.941  0.00  0.00    +0.022 A 
ATOM      3  C   LIG    1       -2.214   0.569  -1.337  0.00  0.00    +0.027 A 
ATOM      4  C   LIG    1       -2.412   0.902  -2.672  0.00  0.00    +0.139 A 
ATOM      5  N   LIG    1       -3.746   1.133  -2.858  0.00  0.00    -0.345 N 
ATOM      6  H   LIG    1       -4.147   1.395  -3.746  0.00  0.00    +0.167 HD
ATOM      7  C   LIG    1       -4.418   0.959  -1.676  0.00  0.00    +0.093 A 
ATOM      8  N   LIG    1       -1.486   0.991  -3.642  0.00  0.00    -0.237 NA
ATOM      9  C   LIG    1       -3.495   0.611  -0.704  0.00  0.00    +0.009 A 
ATOM     10  C   LIG    1       -0.236   0.702  -3.199  0.00  0.00    +0.121 A 
ENDROOT
BRANCH   1  14
ATOM     11  C   LIG    1        4.211  -0.492  -0.839  0.00  0.00    +0.048 A 
ATOM     12  C   LIG    1        3.206  -1.407  -0.538  0.00  0.00    +0.025 A 
ATOM     13  C   LIG    1        1.878  -1.130  -0.879  0.00  0.00    +0.010 A 
ATOM     14  C   LIG    1        1.530   0.061  -1.538  0.00  0.00    -0.016 A 
ATOM     15  C   LIG    1        2.560   0.964  -1.848  0.00  0.00    +0.010 A 
ATOM     16  C   LIG    1        3.889   0.690  -1.505  0.00  0.00    +0.025 A 
BRANCH  11  17
ATOM     17  N   LIG    1        5.572  -0.735  -0.503  0.00  0.00    -0.221 N 
ATOM     18  H   LIG    1        6.285  -0.214  -1.013  0.00  0.00    +0.173 HD
BRANCH  17  20
ATOM     19  C   LIG    1        5.475   0.461   1.919  0.00  0.00    +0.218 C 
ATOM     20  S   LIG    1        6.017  -1.024   1.094  0.00  0.00    +0.040 S 
ATOM     21  O   LIG    1        7.465  -1.018   1.100  0.00  0.00    -0.155 OA
ATOM     22  O   LIG    1        5.271  -2.145   1.621  0.00  0.00    -0.155 OA
ENDBRANCH  17  20
ENDBRANCH  11  17
ENDBRANCH   1  14
BRANCH   9  23
ATOM     23  C   LIG    1       -3.858   0.370   0.682  0.00  0.00    -0.016 A 
ATOM     24  C   LIG    1       -4.915  -0.494   1.004  0.00  0.00    +0.012 A 
ATOM     25  C   LIG    1       -5.257  -0.731   2.338  0.00  0.00    +0.046 A 
ATOM     26  C   LIG    1       -4.540  -0.099   3.349  0.00  0.00    +0.117 A 
ATOM     27  C   LIG    1       -3.492   0.763   3.048  0.00  0.00    +0.046 A 
ATOM     28  C   LIG    1       -3.150   0.997   1.715  0.00  0.00    +0.012 A 
BRANCH  26  29
ATOM     29  O   LIG    1       -4.838  -0.300   4.664  0.00  0.00    -0.507 OA
ATOM     30  H   LIG    1       -5.581  -0.922   4.722  0.00  0.00    +0.292 HD
ENDBRANCH  26  29
ENDBRANCH   9  23
TORSDOF 5