REMARK  Name = BDB053939
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.364  -0.922  -2.782  0.00  0.00    +0.109 C 
ENDROOT
BRANCH   1   2
ATOM      2  C   LIG    1       -1.278  -1.576  -1.723  0.00  0.00    +0.023 C 
ATOM      3  C   LIG    1       -1.931  -0.495  -0.838  0.00  0.00    +0.110 C 
ATOM      4  N   LIG    1       -2.791  -1.022   0.235  0.00  0.00    -0.330 N 
ATOM      5  C   LIG    1       -2.546  -2.384   0.714  0.00  0.00    +0.105 C 
ATOM      6  C   LIG    1       -3.203  -3.425  -0.196  0.00  0.00    +0.019 C 
ATOM      7  C   LIG    1       -3.498  -2.968  -1.625  0.00  0.00    +0.002 C 
ATOM      8  C   LIG    1       -2.294  -2.490  -2.438  0.00  0.00    +0.006 C 
BRANCH   4   9
ATOM      9  C   LIG    1       -3.703  -0.189   0.876  0.00  0.00    +0.030 A 
ATOM     10  C   LIG    1       -3.605   1.211   0.811  0.00  0.00    +0.038 A 
ATOM     11  C   LIG    1       -4.529   2.057   1.450  0.00  0.00    +0.061 A 
ATOM     12  C   LIG    1       -5.588   1.510   2.174  0.00  0.00    +0.015 A 
ATOM     13  C   LIG    1       -5.717   0.128   2.251  0.00  0.00    +0.003 A 
ATOM     14  C   LIG    1       -4.788  -0.702   1.609  0.00  0.00    +0.023 A 
BRANCH  11  15
ATOM     15  C   LIG    1       -4.335   3.521   1.325  0.00  0.00    +0.337 C 
ATOM     16  O   LIG    1       -3.452   4.073   0.693  0.00  0.00    -0.245 OA
BRANCH  15  17
ATOM     17  O   LIG    1       -5.258   4.231   1.998  0.00  0.00    -0.477 OA
ATOM     18  H   LIG    1       -5.006   5.163   1.830  0.00  0.00    +0.295 HD
ENDBRANCH  15  17
ENDBRANCH  11  15
ENDBRANCH   4   9
ENDBRANCH   1   2
BRANCH   1  20
ATOM     19  C   LIG    1        1.899  -0.959  -1.776  0.00  0.00    +0.253 C 
ATOM     20  N   LIG    1        0.791  -0.253  -2.212  0.00  0.00    -0.311 N 
ATOM     21  H   LIG    1        0.700   0.717  -1.945  0.00  0.00    +0.149 HD
ATOM     22  O   LIG    1        1.955  -2.182  -1.883  0.00  0.00    -0.270 OA
BRANCH  19  25
ATOM     23  C   LIG    1        2.932   2.058  -2.500  0.00  0.00    +0.067 C 
ATOM     24  C   LIG    1        3.381   1.131  -1.427  0.00  0.00    +0.058 A 
ATOM     25  C   LIG    1        2.935  -0.154  -1.162  0.00  0.00    +0.097 A 
ATOM     26  S   LIG    1        3.861  -0.825   0.117  0.00  0.00    -0.062 S 
ATOM     27  C   LIG    1        4.744   0.641   0.276  0.00  0.00    +0.109 A 
ATOM     28  N   LIG    1        4.389   1.577  -0.585  0.00  0.00    -0.243 NA
BRANCH  27  29
ATOM     29  C   LIG    1        5.802   0.823   1.293  0.00  0.00    +0.007 A 
ATOM     30  C   LIG    1        6.424   2.081   1.404  0.00  0.00    +0.012 A 
ATOM     31  C   LIG    1        7.431   2.316   2.346  0.00  0.00    +0.020 A 
ATOM     32  C   LIG    1        7.833   1.291   3.195  0.00  0.00    +0.041 A 
ATOM     33 CL   LIG    1        9.070   1.573   4.356  0.00  0.00    -0.084 Cl
ATOM     34  C   LIG    1        7.238   0.036   3.107  0.00  0.00    +0.020 A 
ATOM     35  C   LIG    1        6.229  -0.196   2.163  0.00  0.00    +0.012 A 
ENDBRANCH  27  29
ENDBRANCH  19  25
ENDBRANCH   1  20
TORSDOF 7