REMARK  Name = BDB039712
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.543  -2.390  -0.651  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1       -1.171  -2.197   0.579  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1       -0.792  -1.511   1.227  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -1.000  -3.091  -1.542  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1        4.053   1.349   0.142  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1        2.885   0.765   0.672  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1        2.189  -0.166  -0.101  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.562  -0.559  -1.375  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        1.586  -1.499  -1.796  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        0.674  -1.618  -0.764  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1        3.711   0.015  -1.929  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1        1.051  -0.808   0.278  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1        4.426   0.958  -1.163  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1        6.160   2.599   0.449  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1        4.785   2.308   0.859  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1        4.502   2.502   2.282  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1       -2.633  -2.825   1.008  0.00  0.00    +0.075 S 
ATOM     18  O   LIG    1       -2.987  -2.232   2.280  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -2.549  -4.264   0.877  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1       -3.790  -2.205  -0.199  0.00  0.00    +0.116 A 
ATOM     21  C   LIG    1       -3.876  -0.838  -0.536  0.00  0.00    +0.009 A 
ATOM     22  C   LIG    1       -4.840  -0.465  -1.496  0.00  0.00    +0.010 A 
ATOM     23  C   LIG    1       -5.680  -1.406  -2.097  0.00  0.00    +0.001 A 
ATOM     24  C   LIG    1       -5.574  -2.749  -1.756  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1       -4.634  -3.150  -0.810  0.00  0.00    +0.029 A 
BRANCH  21  26
ATOM     26  C   LIG    1       -3.018   0.222   0.016  0.00  0.00    -0.015 A 
ATOM     27  C   LIG    1       -3.179   0.686   1.330  0.00  0.00    +0.028 A 
ATOM     28  C   LIG    1       -2.348   1.689   1.832  0.00  0.00    +0.042 A 
ATOM     29 CL   LIG    1       -2.547   2.233   3.452  0.00  0.00    -0.084 Cl
ATOM     30  C   LIG    1       -1.354   2.253   1.035  0.00  0.00    +0.020 A 
ATOM     31  C   LIG    1       -1.197   1.820  -0.279  0.00  0.00    +0.002 A 
ATOM     32  C   LIG    1       -2.027   0.818  -0.785  0.00  0.00    +0.008 A 
ENDBRANCH  21  26
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 5