REMARK  Name = BDB039802
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.652   1.660  -1.126  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1        2.847   1.121  -1.624  0.00  0.00    -0.183 N 
ATOM      3  H   LIG    1        2.988   0.116  -1.629  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        1.589   2.801  -0.691  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1       -3.520  -1.176  -0.175  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1       -2.719  -0.038   0.046  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1       -1.448   0.012  -0.531  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1       -0.904  -0.996  -1.306  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        0.386  -0.542  -1.685  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        0.559   0.711  -1.117  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1       -1.673  -2.144  -1.528  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1       -0.571   1.045  -0.416  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1       -2.958  -2.212  -0.953  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1       -5.744  -2.240  -0.214  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1       -4.800  -1.299   0.390  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1       -5.406  -0.135   1.037  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1        4.286   1.940  -1.630  0.00  0.00    +0.051 S 
ATOM     18  O   LIG    1        4.098   3.172  -2.368  0.00  0.00    -0.155 OA
ATOM     19  O   LIG    1        5.261   0.976  -2.102  0.00  0.00    -0.155 OA
BRANCH  17  20
ATOM     20  C   LIG    1        4.644   2.342   0.087  0.00  0.00    +0.243 C 
BRANCH  20  21
ATOM     21  C   LIG    1        4.064   1.303   1.003  0.00  0.00    +0.064 A 
ATOM     22  N   LIG    1        4.454   0.015   0.841  0.00  0.00    -0.258 NA
ATOM     23  C   LIG    1        3.939  -0.913   1.679  0.00  0.00    +0.111 A 
ATOM     24  C   LIG    1        3.030  -0.623   2.680  0.00  0.00    +0.020 A 
ATOM     25  C   LIG    1        2.636   0.698   2.839  0.00  0.00    +0.003 A 
ATOM     26  C   LIG    1        3.163   1.676   2.000  0.00  0.00    +0.025 A 
ENDBRANCH  20  21
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 5