REMARK  Name = BDB052585
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.406   3.479   0.036  0.00  0.00    +0.191 A 
ATOM      2  N   LIG    1       -1.915   2.235   0.047  0.00  0.00    -0.206 NA
ATOM      3  C   LIG    1       -1.207   1.242  -0.525  0.00  0.00    +0.137 A 
ATOM      4  C   LIG    1        0.041   1.490  -1.067  0.00  0.00    +0.113 A 
ATOM      5  C   LIG    1        0.466   2.796  -1.042  0.00  0.00    +0.148 A 
ATOM      6 CL   LIG    1        1.968   3.313  -1.708  0.00  0.00    -0.061 Cl
ATOM      7  N   LIG    1       -0.226   3.809  -0.492  0.00  0.00    -0.209 NA
ENDROOT
BRANCH   4   8
ATOM      8  C   LIG    1        0.821   0.431  -1.698  0.00  0.00    +0.251 C 
ATOM      9  N   LIG    1        1.899  -0.100  -1.039  0.00  0.00    -0.307 N 
ATOM     10  H   LIG    1        2.313  -0.892  -1.521  0.00  0.00    +0.149 HD
ATOM     11  O   LIG    1        0.476   0.026  -2.803  0.00  0.00    -0.270 OA
BRANCH   9  12
ATOM     12  C   LIG    1        2.184   0.027   0.376  0.00  0.00    +0.139 C 
BRANCH  12  13
ATOM     13  C   LIG    1        3.527  -0.560   0.706  0.00  0.00    -0.030 A 
ATOM     14  C   LIG    1        4.701   0.147   0.407  0.00  0.00    +0.005 A 
ATOM     15  C   LIG    1        5.951  -0.403   0.694  0.00  0.00    +0.000 A 
ATOM     16  C   LIG    1        6.040  -1.666   1.276  0.00  0.00    +0.000 A 
ATOM     17  C   LIG    1        4.881  -2.382   1.568  0.00  0.00    +0.000 A 
ATOM     18  C   LIG    1        3.629  -1.834   1.281  0.00  0.00    +0.005 A 
ENDBRANCH  12  13
ENDBRANCH   9  12
ENDBRANCH   4   8
BRANCH   1  20
ATOM     19  C   LIG    1       -1.427   6.210   0.404  0.00  0.00    +0.093 C 
ATOM     20  S   LIG    1       -2.398   4.736   0.802  0.00  0.00    -0.089 S 
ENDBRANCH   1  20
BRANCH   3  21
ATOM     21  N   LIG    1       -1.711  -0.070  -0.471  0.00  0.00    -0.324 N 
ATOM     22  H   LIG    1       -1.589  -0.533  -1.375  0.00  0.00    +0.148 HD
BRANCH  21  23
ATOM     23  C   LIG    1       -3.088  -0.190  -0.005  0.00  0.00    +0.138 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -3.498  -1.643  -0.077  0.00  0.00    -0.030 A 
ATOM     25  C   LIG    1       -3.081  -2.546   0.912  0.00  0.00    +0.005 A 
ATOM     26  C   LIG    1       -3.441  -3.893   0.839  0.00  0.00    +0.000 A 
ATOM     27  C   LIG    1       -4.214  -4.351  -0.226  0.00  0.00    +0.000 A 
ATOM     28  C   LIG    1       -4.624  -3.466  -1.221  0.00  0.00    +0.000 A 
ATOM     29  C   LIG    1       -4.266  -2.118  -1.150  0.00  0.00    +0.005 A 
ENDBRANCH  23  24
ENDBRANCH  21  23
ENDBRANCH   3  21
TORSDOF 7