REMARK  Name = BDB040416
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.877  -0.980   1.908  0.00  0.00    +0.223 C 
ATOM      2  N   LIG    1       -0.219  -1.740   2.273  0.00  0.00    -0.310 N 
ATOM      3  H   LIG    1       -0.332  -2.670   1.898  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1        0.971   0.198   2.249  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   1   6
ATOM      5  C   LIG    1        2.575  -2.803   2.021  0.00  0.00    +0.025 C 
ATOM      6  C   LIG    1        1.973  -1.727   1.089  0.00  0.00    +0.066 C 
ATOM      7  C   LIG    1        1.339  -2.456  -0.119  0.00  0.00    +0.025 C 
BRANCH   6   8
ATOM      8  C   LIG    1        3.024  -0.731   0.545  0.00  0.00    -0.033 A 
ATOM      9  C   LIG    1        4.383  -0.785   0.896  0.00  0.00    +0.006 A 
ATOM     10  C   LIG    1        5.306   0.126   0.368  0.00  0.00    +0.025 A 
ATOM     11  C   LIG    1        4.883   1.118  -0.510  0.00  0.00    +0.048 A 
ATOM     12  C   LIG    1        3.545   1.191  -0.883  0.00  0.00    +0.025 A 
ATOM     13  C   LIG    1        2.626   0.281  -0.355  0.00  0.00    +0.006 A 
BRANCH  11  14
ATOM     14  N   LIG    1        5.827   2.022  -1.080  0.00  0.00    -0.221 N 
ATOM     15  H   LIG    1        5.451   2.947  -1.298  0.00  0.00    +0.173 HD
BRANCH  14  16
ATOM     16  S   LIG    1        6.714   1.470  -2.413  0.00  0.00    +0.040 S 
ATOM     17  O   LIG    1        6.844   2.617  -3.289  0.00  0.00    -0.155 OA
ATOM     18  O   LIG    1        6.192   0.211  -2.892  0.00  0.00    -0.155 OA
ATOM     19  C   LIG    1        8.303   1.187  -1.667  0.00  0.00    +0.218 C 
ENDBRANCH  14  16
ENDBRANCH  11  14
ENDBRANCH   6   8
ENDBRANCH   1   6
BRANCH   2  20
ATOM     20  C   LIG    1       -1.359  -1.154   2.942  0.00  0.00    +0.139 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -2.429  -0.798   1.945  0.00  0.00    -0.028 A 
ATOM     22  C   LIG    1       -3.522  -1.635   1.727  0.00  0.00    +0.025 A 
ATOM     23  C   LIG    1       -4.493  -1.310   0.770  0.00  0.00    +0.047 A 
ATOM     24 CL   LIG    1       -5.818  -2.424   0.643  0.00  0.00    -0.083 Cl
ATOM     25  C   LIG    1       -4.403  -0.141  -0.027  0.00  0.00    +0.001 A 
ATOM     26  C   LIG    1       -3.299   0.701   0.222  0.00  0.00    +0.047 A 
ATOM     27 CL   LIG    1       -3.029   2.204  -0.588  0.00  0.00    -0.083 Cl
ATOM     28  C   LIG    1       -2.332   0.370   1.185  0.00  0.00    +0.025 A 
BRANCH  25  29
ATOM     29  C   LIG    1       -5.492   0.140  -1.065  0.00  0.00    +0.108 C 
ATOM     30  C   LIG    1       -5.026   0.749  -2.380  0.00  0.00    +0.227 C 
ATOM     31  O   LIG    1       -4.204   0.194  -3.107  0.00  0.00    -0.275 OA
ATOM     32  N   LIG    1       -5.559   1.965  -2.729  0.00  0.00    -0.256 N 
ATOM     33  H   LIG    1       -5.229   2.348  -3.605  0.00  0.00    +0.157 HD
ATOM     34  C   LIG    1       -6.214   2.856  -1.917  0.00  0.00    +0.219 C 
ATOM     35  O   LIG    1       -6.441   4.004  -2.288  0.00  0.00    -0.275 OA
ATOM     36  C   LIG    1       -6.565   2.375  -0.530  0.00  0.00    +0.097 C 
ATOM     37  C   LIG    1       -6.716   0.866  -0.492  0.00  0.00    +0.027 C 
ENDBRANCH  25  29
ENDBRANCH  20  21
ENDBRANCH   2  20
TORSDOF 7