REMARK  Name = BDB003669
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.984  -1.226  -0.026  0.00  0.00    +0.123 C 
ATOM      2  C   LIG    1       -1.476  -2.626   0.258  0.00  0.00    +0.212 C 
ATOM      3  O   LIG    1       -0.743  -3.493   0.730  0.00  0.00    -0.285 OA
ATOM      4  C   LIG    1       -2.873  -2.948  -0.036  0.00  0.00    +0.035 A 
ATOM      5  C   LIG    1       -3.630  -2.075  -0.795  0.00  0.00    +0.035 A 
ATOM      6  C   LIG    1       -4.957  -2.397  -1.111  0.00  0.00    +0.012 A 
ATOM      7  C   LIG    1       -5.518  -3.591  -0.656  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1       -4.753  -4.470   0.108  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1       -3.037  -0.826  -1.290  0.00  0.00    +0.213 C 
ATOM     10  O   LIG    1       -3.625  -0.222  -2.184  0.00  0.00    -0.285 OA
ATOM     11  C   LIG    1       -3.430  -4.154   0.416  0.00  0.00    +0.012 A 
ATOM     12  C   LIG    1       -1.749  -0.311  -0.678  0.00  0.00    +0.149 C 
ENDROOT
BRANCH   1  15
ATOM     13  N   LIG    1        2.318   0.011   0.399  0.00  0.00    -0.338 N 
ATOM     14  C   LIG    1        1.171  -0.064  -0.300  0.00  0.00    +0.181 A 
ATOM     15  N   LIG    1        0.321  -0.875   0.353  0.00  0.00    -0.302 N 
ATOM     16  C   LIG    1        0.946  -1.304   1.519  0.00  0.00    +0.110 A 
ATOM     17  C   LIG    1        2.185  -0.731   1.554  0.00  0.00    +0.105 A 
BRANCH  13  18
ATOM     18  C   LIG    1        3.415   0.906   0.047  0.00  0.00    +0.122 C 
BRANCH  18  19
ATOM     19  C   LIG    1        4.219   0.388  -1.143  0.00  0.00    +0.022 C 
BRANCH  19  20
ATOM     20  C   LIG    1        4.878  -0.978  -0.925  0.00  0.00    +0.001 C 
BRANCH  20  22
ATOM     21  C   LIG    1        6.632  -2.319   0.287  0.00  0.00    +0.004 C 
ATOM     22  C   LIG    1        5.940  -0.969   0.175  0.00  0.00    -0.003 C 
ENDBRANCH  20  22
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  13  18
ENDBRANCH   1  15
BRANCH  12  23
ATOM     23  N   LIG    1       -1.660   1.036  -0.907  0.00  0.00    -0.092 NA
BRANCH  23  24
ATOM     24  S   LIG    1       -1.121   1.921   0.310  0.00  0.00    +0.092 S 
ATOM     25  O   LIG    1       -1.348   1.368   1.643  0.00  0.00    -0.148 OA
ATOM     26  O   LIG    1        0.226   2.442   0.080  0.00  0.00    -0.148 OA
BRANCH  24  27
ATOM     27  C   LIG    1       -2.121   3.426   0.368  0.00  0.00    +0.110 A 
ATOM     28  C   LIG    1       -1.555   4.594   0.887  0.00  0.00    +0.030 A 
ATOM     29  C   LIG    1       -2.312   5.766   0.923  0.00  0.00    +0.022 A 
ATOM     30  C   LIG    1       -3.621   5.758   0.438  0.00  0.00    +0.041 A 
ATOM     31 CL   LIG    1       -4.554   7.205   0.483  0.00  0.00    -0.084 Cl
ATOM     32  C   LIG    1       -4.183   4.590  -0.082  0.00  0.00    +0.022 A 
ATOM     33  C   LIG    1       -3.430   3.415  -0.120  0.00  0.00    +0.030 A 
ENDBRANCH  24  27
ENDBRANCH  23  24
ENDBRANCH  12  23
TORSDOF 8