REMARK  Name = BDB048719
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.735  -0.393  -0.269  0.00  0.00    -0.300 N 
ATOM      2  C   LIG    1        0.847   0.626  -0.033  0.00  0.00    +0.168 A 
ATOM      3  C   LIG    1       -0.038   0.127   0.906  0.00  0.00    +0.148 A 
ATOM      4  C   LIG    1       -1.075   0.982   1.333  0.00  0.00    +0.151 A 
ATOM      5  N   LIG    1       -1.126   2.229   0.798  0.00  0.00    -0.200 NA
ATOM      6  C   LIG    1       -0.187   2.574  -0.103  0.00  0.00    +0.226 A 
ATOM      7 CL   LIG    1       -0.330   4.155  -0.742  0.00  0.00    -0.041 Cl
ATOM      8  N   LIG    1        0.292  -1.167   1.242  0.00  0.00    -0.231 NA
ATOM      9  N   LIG    1        0.842   1.848  -0.585  0.00  0.00    -0.198 NA
ATOM     10  C   LIG    1        1.356  -1.448   0.517  0.00  0.00    +0.202 A 
ENDROOT
BRANCH   1  12
ATOM     11  C   LIG    1        4.078   0.415  -0.543  0.00  0.00    +0.177 C 
ATOM     12  C   LIG    1        2.865  -0.282  -1.179  0.00  0.00    +0.179 C 
ATOM     13  S   LIG    1        3.538  -1.874  -1.787  0.00  0.00    -0.130 S 
ATOM     14  C   LIG    1        5.047  -1.833  -0.771  0.00  0.00    +0.105 C 
ATOM     15  C   LIG    1        4.874  -0.667   0.196  0.00  0.00    +0.156 C 
BRANCH  11  16
ATOM     16  O   LIG    1        4.938   1.030  -1.527  0.00  0.00    -0.386 OA
ATOM     17  H   LIG    1        4.959   0.464  -2.322  0.00  0.00    +0.210 HD
ENDBRANCH  11  16
BRANCH  15  18
ATOM     18  O   LIG    1        6.146  -0.161   0.597  0.00  0.00    -0.388 OA
ATOM     19  H   LIG    1        6.378   0.550  -0.036  0.00  0.00    +0.210 HD
ENDBRANCH  15  18
ENDBRANCH   1  12
BRANCH   4  20
ATOM     20  N   LIG    1       -2.006   0.566   2.288  0.00  0.00    -0.323 N 
ATOM     21  H   LIG    1       -1.957  -0.445   2.398  0.00  0.00    +0.148 HD
BRANCH  20  22
ATOM     22  C   LIG    1       -3.353   1.092   2.155  0.00  0.00    +0.138 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -4.107   0.389   1.049  0.00  0.00    -0.029 A 
ATOM     24  C   LIG    1       -4.629  -0.899   1.249  0.00  0.00    +0.019 A 
ATOM     25  C   LIG    1       -5.304  -1.550   0.215  0.00  0.00    +0.014 A 
ATOM     26  I   LIG    1       -6.073  -3.457   0.525  0.00  0.00    -0.044 I 
ATOM     27  C   LIG    1       -5.465  -0.932  -1.025  0.00  0.00    +0.014 A 
ATOM     28  C   LIG    1       -4.944   0.344  -1.233  0.00  0.00    +0.001 A 
ATOM     29  C   LIG    1       -4.267   1.000  -0.203  0.00  0.00    +0.005 A 
ENDBRANCH  22  23
ENDBRANCH  20  22
ENDBRANCH   4  20
TORSDOF 6