REMARK  Name = BDB038882
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.397   0.795  -0.009  0.00  0.00    +0.099 A 
ATOM      2  C   LIG    1       -1.376  -0.175   0.158  0.00  0.00    +0.092 A 
ATOM      3  N   LIG    1       -1.350  -1.548   0.103  0.00  0.00    -0.351 N 
ATOM      4  H   LIG    1       -0.531  -2.104  -0.101  0.00  0.00    +0.166 HD
ATOM      5  C   LIG    1       -2.601  -2.070   0.346  0.00  0.00    +0.049 A 
ATOM      6  C   LIG    1       -3.464  -0.990   0.543  0.00  0.00    +0.026 A 
ATOM      7  C   LIG    1       -4.824  -1.250   0.805  0.00  0.00    +0.012 A 
ATOM      8  C   LIG    1       -5.271  -2.574   0.865  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1       -4.385  -3.631   0.664  0.00  0.00    +0.002 A 
ATOM     10  C   LIG    1       -3.031  -3.400   0.400  0.00  0.00    +0.026 A 
ATOM     11  C   LIG    1       -2.688   0.196   0.410  0.00  0.00    +0.101 A 
ATOM     12  N   LIG    1       -3.081   1.484   0.499  0.00  0.00    -0.220 NA
ATOM     13  C   LIG    1       -2.083   2.366   0.300  0.00  0.00    +0.240 A 
ATOM     14  N   LIG    1       -0.782   2.088   0.048  0.00  0.00    -0.220 NA
ENDROOT
BRANCH   1  18
ATOM     15  C   LIG    1        3.734   0.004  -0.766  0.00  0.00    +0.088 A 
ATOM     16  C   LIG    1        3.092  -0.654   0.283  0.00  0.00    +0.027 A 
ATOM     17  C   LIG    1        1.742  -0.392   0.535  0.00  0.00    +0.012 A 
ATOM     18  C   LIG    1        1.015   0.512  -0.261  0.00  0.00    +0.003 A 
ATOM     19  C   LIG    1        1.691   1.161  -1.312  0.00  0.00    +0.012 A 
ATOM     20  C   LIG    1        3.039   0.903  -1.575  0.00  0.00    +0.027 A 
BRANCH  15  22
ATOM     21  C   LIG    1        6.294   0.985  -0.270  0.00  0.00    +0.200 C 
ATOM     22  S   LIG    1        5.446  -0.332  -1.104  0.00  0.00    -0.006 S 
ATOM     23  O   LIG    1        5.784  -1.577  -0.441  0.00  0.00    -0.170 OA
ATOM     24  O   LIG    1        5.645  -0.173  -2.531  0.00  0.00    -0.170 OA
ENDBRANCH  15  22
ENDBRANCH   1  18
BRANCH  13  25
ATOM     25  C   LIG    1       -2.434   3.831   0.358  0.00  0.00    +0.374 C 
ATOM     26  O   LIG    1       -1.675   4.772   0.192  0.00  0.00    -0.242 OA
BRANCH  25  27
ATOM     27  O   LIG    1       -3.741   4.063   0.625  0.00  0.00    -0.475 OA
ATOM     28  H   LIG    1       -3.813   5.039   0.629  0.00  0.00    +0.296 HD
ENDBRANCH  25  27
ENDBRANCH  13  25
TORSDOF 4