REMARK  Name = BDB059826
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.556   0.553   2.044  0.00  0.00    -0.198 N 
ATOM      2  H   LIG    1        1.204   0.077   2.869  0.00  0.00    +0.175 HD
ENDROOT
BRANCH   1   7
ATOM      3  O   LIG    1       -2.361   1.331  -2.144  0.00  0.00    -0.272 OA
ATOM      4  C   LIG    1       -2.259   0.927  -0.994  0.00  0.00    +0.236 C 
ATOM      5  N   LIG    1       -0.993   0.955  -0.387  0.00  0.00    -0.274 N 
ATOM      6  C   LIG    1       -0.601   0.546   0.873  0.00  0.00    +0.140 A 
ATOM      7  C   LIG    1        0.746   0.807   0.960  0.00  0.00    +0.156 A 
ATOM      8  N   LIG    1        1.203   1.339  -0.203  0.00  0.00    -0.219 NA
ATOM      9  C   LIG    1        0.154   1.424  -0.989  0.00  0.00    +0.208 A 
BRANCH   4  10
ATOM     10  C   LIG    1       -3.387   0.375  -0.140  0.00  0.00    +0.078 C 
ATOM     11  C   LIG    1       -3.349  -1.161  -0.085  0.00  0.00    +0.013 C 
ATOM     12  C   LIG    1       -4.576  -1.633  -0.852  0.00  0.00    +0.001 C 
ATOM     13  C   LIG    1       -5.596  -0.544  -0.585  0.00  0.00    +0.001 C 
ATOM     14  C   LIG    1       -4.777   0.732  -0.701  0.00  0.00    +0.013 C 
ENDBRANCH   4  10
ENDBRANCH   1   7
BRANCH   1  15
ATOM     15  S   LIG    1        3.168   0.982   2.118  0.00  0.00    +0.077 S 
ATOM     16  O   LIG    1        3.679   0.403   3.344  0.00  0.00    -0.150 OA
ATOM     17  O   LIG    1        3.301   2.401   1.856  0.00  0.00    -0.150 OA
BRANCH  15  18
ATOM     18  C   LIG    1        3.912   0.097   0.779  0.00  0.00    +0.152 A 
ATOM     19  C   LIG    1        4.464   0.755  -0.325  0.00  0.00    +0.162 A 
ATOM     20  C   LIG    1        5.051  -0.013  -1.342  0.00  0.00    +0.085 A 
ATOM     21 CL   LIG    1        5.748   0.727  -2.741  0.00  0.00    -0.080 Cl
ATOM     22  C   LIG    1        5.089  -1.407  -1.256  0.00  0.00    +0.039 A 
ATOM     23  C   LIG    1        4.544  -2.043  -0.144  0.00  0.00    +0.021 A 
ATOM     24 BR   LIG    1        4.597  -3.928  -0.020  0.00  0.00    -0.050 Br
ATOM     25  C   LIG    1        3.960  -1.302   0.879  0.00  0.00    +0.048 A 
BRANCH  19  26
ATOM     26  O   LIG    1        4.470   2.116  -0.474  0.00  0.00    -0.503 OA
ATOM     27  H   LIG    1        3.940   2.553   0.228  0.00  0.00    +0.292 HD
ENDBRANCH  19  26
ENDBRANCH  15  18
ENDBRANCH   1  15
TORSDOF 5