REMARK  Name = BDB038891
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.324  -0.035  -0.171  0.00  0.00    +0.128 A 
ATOM      2  N   LIG    1       -1.091  -0.558   0.089  0.00  0.00    -0.240 NA
ATOM      3  C   LIG    1       -0.007   0.257   0.050  0.00  0.00    +0.096 A 
ATOM      4  C   LIG    1       -0.197   1.599  -0.297  0.00  0.00    +0.074 A 
ATOM      5  N   LIG    1        0.711   2.622  -0.465  0.00  0.00    -0.352 N 
ATOM      6  H   LIG    1        1.712   2.524  -0.362  0.00  0.00    +0.166 HD
ATOM      7  C   LIG    1        0.080   3.795  -0.803  0.00  0.00    +0.048 A 
ATOM      8  C   LIG    1       -1.283   3.519  -0.876  0.00  0.00    +0.008 A 
ATOM      9  C   LIG    1       -2.165   4.566  -1.216  0.00  0.00    +0.010 A 
ATOM     10  C   LIG    1       -1.651   5.844  -1.467  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1       -0.282   6.086  -1.386  0.00  0.00    +0.002 A 
ATOM     12  C   LIG    1        0.612   5.065  -1.053  0.00  0.00    +0.026 A 
ATOM     13  C   LIG    1       -1.457   2.132  -0.569  0.00  0.00    +0.012 A 
ATOM     14  C   LIG    1       -2.575   1.289  -0.498  0.00  0.00    +0.043 A 
ENDROOT
BRANCH   3  15
ATOM     15  C   LIG    1        1.293  -0.334   0.365  0.00  0.00    +0.003 A 
ATOM     16  C   LIG    1        1.733  -1.485  -0.311  0.00  0.00    +0.012 A 
ATOM     17  C   LIG    1        2.972  -2.063  -0.024  0.00  0.00    +0.027 A 
ATOM     18  C   LIG    1        3.777  -1.500   0.966  0.00  0.00    +0.088 A 
ATOM     19  C   LIG    1        3.367  -0.356   1.653  0.00  0.00    +0.027 A 
ATOM     20  C   LIG    1        2.127   0.216   1.356  0.00  0.00    +0.012 A 
BRANCH  18  21
ATOM     21  S   LIG    1        5.362  -2.221   1.324  0.00  0.00    -0.006 S 
ATOM     22  O   LIG    1        5.816  -2.885   0.117  0.00  0.00    -0.170 OA
ATOM     23  O   LIG    1        6.170  -1.198   1.959  0.00  0.00    -0.170 OA
ATOM     24  C   LIG    1        4.984  -3.461   2.535  0.00  0.00    +0.200 C 
ENDBRANCH  18  21
ENDBRANCH   3  15
BRANCH   1  27
ATOM     25  N   LIG    1       -3.060  -2.285   0.308  0.00  0.00    -0.185 N 
ATOM     26  H   LIG    1       -2.065  -2.436   0.480  0.00  0.00    +0.176 HD
ATOM     27  C   LIG    1       -3.465  -1.001  -0.083  0.00  0.00    +0.281 C 
ATOM     28  O   LIG    1       -4.613  -0.701  -0.366  0.00  0.00    -0.267 OA
BRANCH  25  30
ATOM     29  C   LIG    1       -4.835  -3.917  -0.871  0.00  0.00    +0.218 C 
ATOM     30  S   LIG    1       -4.050  -3.545   0.684  0.00  0.00    +0.043 S 
ATOM     31  O   LIG    1       -5.045  -3.100   1.633  0.00  0.00    -0.155 OA
ATOM     32  O   LIG    1       -3.165  -4.647   1.001  0.00  0.00    -0.155 OA
ENDBRANCH  25  30
ENDBRANCH   1  27
TORSDOF 4