REMARK  Name = BDB017331
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.476   2.846   2.327  0.00  0.00    -0.325 N 
ATOM      2  H   LIG    1       -0.352   3.838   2.133  0.00  0.00    +0.148 HD
ENDROOT
BRANCH   1   3
ATOM      3  C   LIG    1        0.558   2.015   1.720  0.00  0.00    +0.072 C 
ATOM      4  C   LIG    1        1.924   2.691   1.855  0.00  0.00    +0.027 C 
ATOM      5  C   LIG    1        2.945   1.556   1.708  0.00  0.00    +0.011 C 
ATOM      6  C   LIG    1        2.200   0.273   2.137  0.00  0.00    +0.011 C 
ATOM      7  C   LIG    1        2.226  -0.649   0.914  0.00  0.00    +0.114 C 
ATOM      8  N   LIG    1        2.459   0.269  -0.211  0.00  0.00    -0.166 NA
ATOM      9  C   LIG    1        3.374   1.316   0.256  0.00  0.00    +0.114 C 
ATOM     10  C   LIG    1        0.783   0.725   2.509  0.00  0.00    +0.027 C 
BRANCH   8  11
ATOM     11  S   LIG    1        2.664  -0.388  -1.733  0.00  0.00    +0.097 S 
ATOM     12  O   LIG    1        2.925   0.690  -2.657  0.00  0.00    -0.141 OA
ATOM     13  O   LIG    1        1.620  -1.360  -1.950  0.00  0.00    -0.141 OA
BRANCH  11  14
ATOM     14  N   LIG    1        4.135  -1.189  -1.510  0.00  0.00    -0.177 NA
ATOM     15  H   LIG    1        4.880  -0.503  -1.634  0.00  0.00    +0.149 HD
BRANCH  14  16
ATOM     16  C   LIG    1        4.320  -2.364  -2.376  0.00  0.00    +0.078 C 
ATOM     17  C   LIG    1        5.699  -2.903  -2.637  0.00  0.00    +0.022 C 
ATOM     18  C   LIG    1        4.927  -2.243  -3.744  0.00  0.00    +0.022 C 
ENDBRANCH  14  16
ENDBRANCH  11  14
ENDBRANCH   8  11
ENDBRANCH   1   3
BRANCH   1  21
ATOM     19  C   LIG    1       -3.327   1.022   1.064  0.00  0.00    +0.221 A 
ATOM     20  N   LIG    1       -2.054   1.367   1.324  0.00  0.00    -0.198 NA
ATOM     21  C   LIG    1       -1.812   2.497   2.022  0.00  0.00    +0.143 A 
ATOM     22  C   LIG    1       -2.854   3.288   2.487  0.00  0.00    +0.099 A 
ATOM     23 CL   LIG    1       -2.616   4.740   3.376  0.00  0.00    -0.078 Cl
ATOM     24  C   LIG    1       -4.123   2.855   2.184  0.00  0.00    +0.137 A 
ATOM     25  N   LIG    1       -4.383   1.737   1.479  0.00  0.00    -0.221 NA
BRANCH  19  26
ATOM     26  N   LIG    1       -3.484  -0.141   0.312  0.00  0.00    -0.281 N 
ATOM     27  H   LIG    1       -2.561  -0.489   0.083  0.00  0.00    +0.155 HD
BRANCH  26  32
ATOM     28  C   LIG    1       -6.417  -3.300  -1.906  0.00  0.00    +0.172 C 
ATOM     29  N   LIG    1       -5.901  -2.196  -1.134  0.00  0.00    -0.273 N 
ATOM     30  N   LIG    1       -6.760  -1.338  -0.554  0.00  0.00    -0.178 NA
ATOM     31  C   LIG    1       -5.956  -0.460   0.059  0.00  0.00    +0.157 A 
ATOM     32  C   LIG    1       -4.592  -0.764  -0.130  0.00  0.00    +0.071 A 
ATOM     33  C   LIG    1       -4.589  -1.897  -0.906  0.00  0.00    +0.131 A 
ENDBRANCH  26  32
ENDBRANCH  19  26
ENDBRANCH   1  21
TORSDOF 7