REMARK  Name = BDB052495
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.845  -0.914   0.093  0.00  0.00    +0.141 A 
ATOM      2  N   LIG    1        1.525  -0.552   0.234  0.00  0.00    -0.335 N 
ATOM      3  H   LIG    1        1.085   0.283  -0.117  0.00  0.00    +0.167 HD
ATOM      4  C   LIG    1        0.869  -1.524   0.943  0.00  0.00    +0.108 A 
ATOM      5  C   LIG    1        1.851  -2.461   1.206  0.00  0.00    +0.180 A 
ATOM      6  N   LIG    1        1.623  -3.599   1.894  0.00  0.00    -0.233 NA
ATOM      7  C   LIG    1        0.340  -3.737   2.302  0.00  0.00    +0.130 A 
ATOM      8  C   LIG    1       -0.703  -2.834   2.072  0.00  0.00    +0.059 A 
ATOM      9 BR   LIG    1       -2.408  -3.300   2.769  0.00  0.00    -0.047 Br
ATOM     10  C   LIG    1       -0.462  -1.648   1.354  0.00  0.00    +0.073 A 
ATOM     11  N   LIG    1        3.054  -2.080   0.684  0.00  0.00    -0.208 NA
ENDROOT
BRANCH   1  15
ATOM     12  C   LIG    1        5.880   1.344  -1.944  0.00  0.00    +0.120 A 
ATOM     13  C   LIG    1        4.576   1.835  -1.870  0.00  0.00    +0.046 A 
ATOM     14  C   LIG    1        3.572   1.115  -1.211  0.00  0.00    +0.015 A 
ATOM     15  C   LIG    1        3.858  -0.117  -0.610  0.00  0.00    +0.018 A 
ATOM     16  C   LIG    1        5.172  -0.601  -0.691  0.00  0.00    +0.015 A 
ATOM     17  C   LIG    1        6.176   0.119  -1.350  0.00  0.00    +0.046 A 
BRANCH  12  19
ATOM     18  C   LIG    1        8.101   1.689  -2.714  0.00  0.00    +0.277 C 
ATOM     19  O   LIG    1        6.758   2.148  -2.616  0.00  0.00    -0.495 OA
ENDBRANCH  12  19
ENDBRANCH   1  15
BRANCH  10  20
ATOM     20  N   LIG    1       -1.353  -0.638   1.029  0.00  0.00    -0.325 N 
ATOM     21  C   LIG    1       -2.434  -0.981   0.080  0.00  0.00    +0.120 C 
ATOM     22  C   LIG    1       -3.821  -0.475   0.545  0.00  0.00    +0.103 C 
ATOM     23  N   LIG    1       -3.890   0.936   0.971  0.00  0.00    -0.294 NA
ATOM     24  C   LIG    1       -2.626   1.386   1.596  0.00  0.00    +0.103 C 
ATOM     25  C   LIG    1       -1.750   0.240   2.148  0.00  0.00    +0.120 C 
BRANCH  23  26
ATOM     26  C   LIG    1       -4.294   1.864  -0.095  0.00  0.00    +0.140 C 
BRANCH  26  27
ATOM     27  C   LIG    1       -5.767   1.751  -0.382  0.00  0.00    +0.062 A 
ATOM     28  N   LIG    1       -6.675   2.347   0.488  0.00  0.00    -0.251 NA
ATOM     29  C   LIG    1       -7.901   2.134   0.067  0.00  0.00    +0.156 A 
ATOM     30  S   LIG    1       -8.056   1.252  -1.393  0.00  0.00    -0.084 S 
ATOM     31  C   LIG    1       -6.348   1.130  -1.475  0.00  0.00    +0.071 A 
ENDBRANCH  26  27
ENDBRANCH  23  26
ENDBRANCH  10  20
TORSDOF 5