REMARK  Name = BDB047004
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.401   1.004   1.095  0.00  0.00    +0.065 C 
ATOM      2  C   LIG    1       -1.245  -0.079   0.021  0.00  0.00    +0.181 C 
ATOM      3  C   LIG    1       -1.460  -1.508   0.533  0.00  0.00    +0.065 C 
ENDROOT
BRANCH   2   4
ATOM      4  C   LIG    1       -2.337   0.189  -1.066  0.00  0.00    +0.275 C 
ATOM      5  N   LIG    1       -3.676   0.136  -0.616  0.00  0.00    -0.182 N 
ATOM      6  H   LIG    1       -3.907  -0.065   0.349  0.00  0.00    +0.177 HD
ATOM      7  O   LIG    1       -2.071   0.430  -2.236  0.00  0.00    -0.270 OA
BRANCH   5   8
ATOM      8  S   LIG    1       -4.973   0.399  -1.632  0.00  0.00    +0.074 S 
ATOM      9  O   LIG    1       -5.059  -0.694  -2.575  0.00  0.00    -0.150 OA
ATOM     10  O   LIG    1       -4.980   1.788  -2.032  0.00  0.00    -0.150 OA
BRANCH   8  11
ATOM     11  C   LIG    1       -6.312   0.188  -0.473  0.00  0.00    +0.109 A 
ATOM     12  C   LIG    1       -6.800   1.296   0.227  0.00  0.00    +0.029 A 
ATOM     13  C   LIG    1       -7.841   1.124   1.139  0.00  0.00    +0.002 A 
ATOM     14  C   LIG    1       -8.391  -0.143   1.341  0.00  0.00    +0.000 A 
ATOM     15  C   LIG    1       -7.908  -1.243   0.630  0.00  0.00    +0.002 A 
ATOM     16  C   LIG    1       -6.867  -1.081  -0.284  0.00  0.00    +0.029 A 
ENDBRANCH   8  11
ENDBRANCH   5   8
ENDBRANCH   2   4
BRANCH   2  17
ATOM     17  O   LIG    1       -0.005   0.063  -0.690  0.00  0.00    -0.477 OA
BRANCH  17  18
ATOM     18  C   LIG    1        1.236  -0.176  -0.195  0.00  0.00    +0.122 A 
ATOM     19  C   LIG    1        2.243  -0.110  -1.166  0.00  0.00    +0.046 A 
ATOM     20  C   LIG    1        3.585  -0.324  -0.839  0.00  0.00    +0.015 A 
ATOM     21  C   LIG    1        3.937  -0.591   0.484  0.00  0.00    +0.022 A 
ATOM     22  C   LIG    1        2.935  -0.674   1.457  0.00  0.00    +0.015 A 
ATOM     23  C   LIG    1        1.593  -0.460   1.119  0.00  0.00    +0.046 A 
BRANCH  21  24
ATOM     24  C   LIG    1        5.342  -0.840   0.892  0.00  0.00    +0.193 C 
ATOM     25  O   LIG    1        5.570  -1.635   1.800  0.00  0.00    -0.287 OA
BRANCH  24  26
ATOM     26  C   LIG    1        6.482  -0.153   0.233  0.00  0.00    +0.022 A 
ATOM     27  C   LIG    1        7.688  -0.851   0.090  0.00  0.00    +0.013 A 
ATOM     28  C   LIG    1        8.789  -0.234  -0.508  0.00  0.00    +0.021 A 
ATOM     29  C   LIG    1        8.687   1.084  -0.951  0.00  0.00    +0.041 A 
ATOM     30 CL   LIG    1       10.042   1.846  -1.687  0.00  0.00    -0.084 Cl
ATOM     31  C   LIG    1        7.496   1.793  -0.793  0.00  0.00    +0.021 A 
ATOM     32  C   LIG    1        6.393   1.178  -0.194  0.00  0.00    +0.013 A 
ENDBRANCH  24  26
ENDBRANCH  21  24
ENDBRANCH  17  18
ENDBRANCH   2  17
TORSDOF 7