REMARK  Name = BDB015637
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.140   2.779   0.350  0.00  0.00    +0.328 A 
ATOM      2  N   LIG    1       -0.946   1.720   0.299  0.00  0.00    -0.175 NA
ATOM      3  C   LIG    1       -0.330   0.540   0.237  0.00  0.00    +0.170 A 
ATOM      4  N   LIG    1        0.991   0.380   0.243  0.00  0.00    -0.193 NA
ATOM      5  C   LIG    1        1.661   1.513   0.357  0.00  0.00    +0.241 A 
ATOM      6  N   LIG    1        1.184   2.741   0.387  0.00  0.00    -0.160 NA
ENDROOT
BRANCH   3   7
ATOM      7  C   LIG    1       -1.174  -0.683   0.138  0.00  0.00    +0.036 A 
ATOM      8  C   LIG    1       -2.511  -0.562   0.019  0.00  0.00    +0.100 A 
ATOM      9  N   LIG    1       -3.354  -1.658  -0.085  0.00  0.00    -0.317 N 
ATOM     10  C   LIG    1       -4.783  -1.416  -0.212  0.00  0.00    +0.152 C 
ATOM     11  C   LIG    1       -2.885  -2.969  -0.077  0.00  0.00    +0.254 A 
ATOM     12  O   LIG    1       -3.603  -3.962  -0.176  0.00  0.00    -0.267 OA
ATOM     13  C   LIG    1       -1.402  -3.128   0.062  0.00  0.00    +0.015 A 
ATOM     14  C   LIG    1       -0.877  -4.527   0.089  0.00  0.00    +0.049 C 
ATOM     15  C   LIG    1       -0.628  -2.034   0.161  0.00  0.00    +0.021 A 
ENDBRANCH   3   7
BRANCH   5  16
ATOM     16  N   LIG    1        3.058   1.458   0.330  0.00  0.00    -0.188 N 
ATOM     17  H   LIG    1        3.427   2.404   0.237  0.00  0.00    +0.176 HD
BRANCH  16  18
ATOM     18  S   LIG    1        3.761   0.736   1.664  0.00  0.00    +0.045 S 
ATOM     19  O   LIG    1        4.802   1.656   2.077  0.00  0.00    -0.155 OA
ATOM     20  O   LIG    1        2.764   0.284   2.609  0.00  0.00    -0.155 OA
BRANCH  18  21
ATOM     21  C   LIG    1        4.583  -0.680   0.942  0.00  0.00    +0.189 C 
BRANCH  21  22
ATOM     22  C   LIG    1        3.625  -1.714   0.366  0.00  0.00    +0.027 C 
BRANCH  22  23
ATOM     23  C   LIG    1        4.335  -2.999  -0.099  0.00  0.00    -0.016 C 
ATOM     24  C   LIG    1        5.279  -2.745  -1.275  0.00  0.00    +0.007 C 
ATOM     25  C   LIG    1        3.298  -4.054  -0.487  0.00  0.00    +0.007 C 
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH  18  21
ENDBRANCH  16  18
ENDBRANCH   5  16
BRANCH   1  26
ATOM     26  O   LIG    1       -0.690   4.053   0.436  0.00  0.00    -0.420 OA
BRANCH  26  29
ATOM     27  C   LIG    1       -2.602   4.749   2.429  0.00  0.00    +0.047 C 
ATOM     28  C   LIG    1       -2.970   4.539   0.989  0.00  0.00    -0.005 A 
ATOM     29  C   LIG    1       -2.002   4.173   0.042  0.00  0.00    +0.170 A 
ATOM     30  C   LIG    1       -2.358   3.998  -1.298  0.00  0.00    +0.166 A 
ATOM     31  F   LIG    1       -1.426   3.686  -2.210  0.00  0.00    -0.202 F 
ATOM     32  C   LIG    1       -3.678   4.144  -1.708  0.00  0.00    +0.042 A 
ATOM     33  C   LIG    1       -4.653   4.482  -0.771  0.00  0.00    +0.003 A 
ATOM     34  C   LIG    1       -4.301   4.679   0.569  0.00  0.00    +0.007 A 
ENDBRANCH  26  29
ENDBRANCH   1  26
TORSDOF 8