REMARK  Name = BDB003061
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.818  -1.986  -1.041  0.00  0.00    +0.224 C 
ATOM      2  N   LIG    1       -0.294  -1.210  -0.795  0.00  0.00    -0.310 N 
ATOM      3  H   LIG    1       -0.576  -0.569  -1.531  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1        1.388  -2.610  -0.148  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   1   5
ATOM      5  C   LIG    1        1.247  -2.110  -2.497  0.00  0.00    +0.174 C 
BRANCH   5   6
ATOM      6  S   LIG    1        0.927  -0.614  -3.477  0.00  0.00    -0.056 S 
BRANCH   6   9
ATOM      7  C   LIG    1        3.335   1.417  -1.315  0.00  0.00    +0.253 A 
ATOM      8  O   LIG    1        2.976   0.212  -1.856  0.00  0.00    -0.411 OA
ATOM      9  C   LIG    1        1.888   0.544  -2.610  0.00  0.00    +0.278 A 
ATOM     10  N   LIG    1        1.612   1.829  -2.559  0.00  0.00    -0.101 NA
ATOM     11  N   LIG    1        2.554   2.399  -1.726  0.00  0.00    -0.106 NA
BRANCH   7  13
ATOM     12  C   LIG    1        5.016   0.331   0.240  0.00  0.00    +0.132 A 
ATOM     13  C   LIG    1        4.491   1.463  -0.422  0.00  0.00    +0.080 A 
ATOM     14  C   LIG    1        5.093   2.717  -0.197  0.00  0.00    +0.017 A 
ATOM     15  C   LIG    1        6.197   2.850   0.644  0.00  0.00    +0.001 A 
ATOM     16  C   LIG    1        6.717   1.729   1.278  0.00  0.00    +0.004 A 
ATOM     17  C   LIG    1        6.131   0.477   1.079  0.00  0.00    +0.046 A 
BRANCH  12  19
ATOM     18  C   LIG    1        4.749  -1.973   0.843  0.00  0.00    +0.277 C 
ATOM     19  O   LIG    1        4.393  -0.870   0.019  0.00  0.00    -0.494 OA
ENDBRANCH  12  19
ENDBRANCH   7  13
ENDBRANCH   6   9
ENDBRANCH   5   6
ENDBRANCH   1   5
BRANCH   2  20
ATOM     20  C   LIG    1       -0.619  -0.824   0.560  0.00  0.00    +0.143 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -1.960  -0.131   0.602  0.00  0.00    +0.016 A 
ATOM     22  C   LIG    1       -3.143  -0.904   0.569  0.00  0.00    +0.125 A 
ATOM     23  C   LIG    1       -4.415  -0.327   0.689  0.00  0.00    -0.002 A 
ATOM     24  C   LIG    1       -4.489   1.067   0.817  0.00  0.00    +0.027 A 
ATOM     25  C   LIG    1       -3.337   1.859   0.803  0.00  0.00    +0.045 A 
ATOM     26 CL   LIG    1       -3.567   3.566   0.982  0.00  0.00    -0.083 Cl
ATOM     27  C   LIG    1       -2.061   1.284   0.665  0.00  0.00    -0.024 A 
ATOM     28  C   LIG    1       -0.822   2.146   0.639  0.00  0.00    +0.046 C 
BRANCH  23  29
ATOM     29  C   LIG    1       -5.683  -1.169   0.680  0.00  0.00    +0.016 C 
ATOM     30  C   LIG    1       -6.457  -1.035   1.995  0.00  0.00    +0.012 C 
ATOM     31  C   LIG    1       -6.576  -0.825  -0.515  0.00  0.00    +0.012 C 
ENDBRANCH  23  29
BRANCH  22  32
ATOM     32  O   LIG    1       -3.083  -2.264   0.408  0.00  0.00    -0.506 OA
ATOM     33  H   LIG    1       -2.238  -2.501  -0.013  0.00  0.00    +0.292 HD
ENDBRANCH  22  32
ENDBRANCH  20  21
ENDBRANCH   2  20
TORSDOF 9