REMARK  Name = BDB047722
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.248   1.587  -0.536  0.00  0.00    -0.300 N 
ATOM      2  C   LIG    1       -0.612   0.387  -0.365  0.00  0.00    +0.168 A 
ATOM      3  C   LIG    1        0.728   0.707  -0.219  0.00  0.00    +0.148 A 
ATOM      4  C   LIG    1        1.629  -0.360  -0.022  0.00  0.00    +0.151 A 
ATOM      5  N   LIG    1        1.120  -1.617   0.023  0.00  0.00    -0.200 NA
ATOM      6  C   LIG    1       -0.208  -1.773  -0.142  0.00  0.00    +0.226 A 
ATOM      7 CL   LIG    1       -0.773  -3.386  -0.068  0.00  0.00    -0.041 Cl
ATOM      8  N   LIG    1        0.914   2.071  -0.295  0.00  0.00    -0.231 NA
ATOM      9  N   LIG    1       -1.156  -0.839  -0.345  0.00  0.00    -0.198 NA
ATOM     10  C   LIG    1       -0.291   2.568  -0.482  0.00  0.00    +0.202 A 
ENDROOT
BRANCH   1  14
ATOM     11  C   LIG    1       -5.003   0.533  -0.392  0.00  0.00    +0.165 C 
ATOM     12  C   LIG    1       -4.741   1.047  -1.808  0.00  0.00    +0.168 C 
ATOM     13  C   LIG    1       -3.220   1.093  -2.000  0.00  0.00    +0.177 C 
ATOM     14  C   LIG    1       -2.665   1.812  -0.758  0.00  0.00    +0.179 C 
ATOM     15  S   LIG    1       -3.705   1.306   0.653  0.00  0.00    -0.118 S 
BRANCH  11  19
ATOM     16  C   LIG    1       -4.864  -2.904   1.217  0.00  0.00    +0.128 C 
ATOM     17  N   LIG    1       -5.057  -1.499   0.959  0.00  0.00    -0.317 N 
ATOM     18  H   LIG    1       -4.902  -0.854   1.727  0.00  0.00    +0.148 HD
ATOM     19  C   LIG    1       -4.893  -0.988  -0.314  0.00  0.00    +0.228 C 
ATOM     20  O   LIG    1       -4.713  -1.694  -1.303  0.00  0.00    -0.275 OA
ENDBRANCH  11  19
BRANCH  12  21
ATOM     21  O   LIG    1       -5.284   2.369  -1.973  0.00  0.00    -0.388 OA
ATOM     22  H   LIG    1       -4.918   2.689  -2.823  0.00  0.00    +0.210 HD
ENDBRANCH  12  21
BRANCH  13  23
ATOM     23  O   LIG    1       -2.940   1.833  -3.200  0.00  0.00    -0.386 OA
ATOM     24  H   LIG    1       -2.093   1.502  -3.554  0.00  0.00    +0.210 HD
ENDBRANCH  13  23
ENDBRANCH   1  14
BRANCH   4  25
ATOM     25  N   LIG    1        3.001  -0.138   0.107  0.00  0.00    -0.323 N 
ATOM     26  H   LIG    1        3.187   0.841   0.322  0.00  0.00    +0.148 HD
BRANCH  25  27
ATOM     27  C   LIG    1        3.708  -1.096   0.934  0.00  0.00    +0.138 C 
BRANCH  27  28
ATOM     28  C   LIG    1        5.140  -0.642   1.096  0.00  0.00    -0.029 A 
ATOM     29  C   LIG    1        5.570  -0.039   2.288  0.00  0.00    +0.019 A 
ATOM     30  C   LIG    1        6.893   0.390   2.419  0.00  0.00    +0.014 A 
ATOM     31  I   LIG    1        7.519   1.276   4.192  0.00  0.00    -0.044 I 
ATOM     32  C   LIG    1        7.796   0.231   1.368  0.00  0.00    +0.014 A 
ATOM     33  C   LIG    1        7.372  -0.357   0.177  0.00  0.00    +0.001 A 
ATOM     34  C   LIG    1        6.052  -0.788   0.040  0.00  0.00    +0.005 A 
ENDBRANCH  27  28
ENDBRANCH  25  27
ENDBRANCH   4  25
TORSDOF 7