REMARK  Name = BDB002126
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.416   0.791   0.246  0.00  0.00    +0.106 C 
ATOM      2  C   LIG    1        2.809   0.260   0.119  0.00  0.00    +0.210 C 
ATOM      3  O   LIG    1        3.754   1.039   0.005  0.00  0.00    -0.285 OA
ATOM      4  C   LIG    1        3.023  -1.189   0.117  0.00  0.00    +0.034 A 
ATOM      5  C   LIG    1        1.961  -2.048   0.357  0.00  0.00    +0.034 A 
ATOM      6  C   LIG    1        2.175  -3.434   0.359  0.00  0.00    +0.012 A 
ATOM      7  C   LIG    1        3.450  -3.948   0.117  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1        4.516  -3.083  -0.123  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1        0.616  -1.517   0.630  0.00  0.00    +0.210 C 
ATOM     10  O   LIG    1       -0.275  -2.299   0.955  0.00  0.00    -0.285 OA
ATOM     11  C   LIG    1        4.305  -1.704  -0.121  0.00  0.00    +0.012 A 
ATOM     12  C   LIG    1        0.371  -0.024   0.511  0.00  0.00    +0.103 C 
ENDROOT
BRANCH   1  15
ATOM     13  C   LIG    1        0.678   4.443  -0.236  0.00  0.00    +0.109 C 
ATOM     14  C   LIG    1        0.357   2.974  -0.354  0.00  0.00    +0.214 C 
ATOM     15  N   LIG    1        1.377   2.177   0.123  0.00  0.00    -0.281 N 
ATOM     16  H   LIG    1        2.306   2.599   0.106  0.00  0.00    +0.155 HD
ATOM     17  O   LIG    1       -0.679   2.604  -0.893  0.00  0.00    -0.276 OA
ENDBRANCH   1  15
BRANCH  12  18
ATOM     18  N   LIG    1       -0.935   0.429   0.823  0.00  0.00    -0.324 N 
ATOM     19  C   LIG    1       -1.159   0.844   2.219  0.00  0.00    +0.130 C 
BRANCH  18  20
ATOM     20  C   LIG    1       -2.134  -0.179   0.181  0.00  0.00    +0.096 C 
ATOM     21  C   LIG    1       -3.330   0.778   0.184  0.00  0.00    +0.188 C 
ATOM     22  S   LIG    1       -4.456   0.089  -1.006  0.00  0.00    -0.029 S 
ATOM     23  O   LIG    1       -5.386  -0.777  -0.309  0.00  0.00    -0.174 OA
ATOM     24  O   LIG    1       -4.910   1.136  -1.898  0.00  0.00    -0.174 OA
ATOM     25  C   LIG    1       -3.270  -0.930  -1.857  0.00  0.00    +0.168 C 
ATOM     26  C   LIG    1       -1.915  -0.511  -1.309  0.00  0.00    +0.046 C 
ENDBRANCH  18  20
ENDBRANCH  12  18
TORSDOF 3