REMARK  Name = BDB049586
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.249   0.653  -0.124  0.00  0.00    +0.044 A 
ATOM      2  N   LIG    1        0.703  -0.114  -1.145  0.00  0.00    -0.215 N 
ATOM      3  C   LIG    1        0.708   0.592  -2.343  0.00  0.00    +0.073 A 
ATOM      4  C   LIG    1        1.132   1.891  -2.027  0.00  0.00    +0.003 A 
ATOM      5  C   LIG    1        1.196   2.870  -3.039  0.00  0.00    +0.030 A 
ATOM      6  C   LIG    1        0.853   2.528  -4.347  0.00  0.00    +0.042 A 
ATOM      7  C   LIG    1        0.459   1.235  -4.662  0.00  0.00    +0.022 A 
ATOM      8 CL   LIG    1        0.933   3.720  -5.585  0.00  0.00    -0.084 Cl
ATOM      9  C   LIG    1        0.383   0.249  -3.671  0.00  0.00    +0.029 A 
ATOM     10  C   LIG    1        1.452   1.916  -0.647  0.00  0.00    +0.033 A 
ENDROOT
BRANCH   2  11
ATOM     11  S   LIG    1        0.104  -1.714  -0.942  0.00  0.00    +0.085 S 
ATOM     12  O   LIG    1        1.192  -2.425  -0.290  0.00  0.00    -0.148 OA
ATOM     13  O   LIG    1       -0.433  -2.170  -2.208  0.00  0.00    -0.148 OA
BRANCH  11  14
ATOM     14  C   LIG    1       -1.261  -1.588   0.201  0.00  0.00    +0.119 A 
ATOM     15  C   LIG    1       -2.371  -0.726  -0.026  0.00  0.00    +0.009 A 
ATOM     16  C   LIG    1       -3.337  -0.625   1.009  0.00  0.00    -0.016 A 
ATOM     17  C   LIG    1       -4.440   0.234   0.872  0.00  0.00    +0.008 A 
ATOM     18  C   LIG    1       -4.627   0.987  -0.284  0.00  0.00    +0.001 A 
ATOM     19  C   LIG    1       -3.720   0.876  -1.326  0.00  0.00    +0.001 A 
ATOM     20  C   LIG    1       -3.208  -1.391   2.178  0.00  0.00    +0.008 A 
ATOM     21  C   LIG    1       -2.147  -2.273   2.349  0.00  0.00    +0.003 A 
ATOM     22  C   LIG    1       -2.616   0.028  -1.202  0.00  0.00    +0.010 A 
ATOM     23  C   LIG    1       -1.175  -2.375   1.363  0.00  0.00    +0.029 A 
ENDBRANCH  11  14
ENDBRANCH   2  11
BRANCH   1  24
ATOM     24  C   LIG    1        1.576   0.188   1.262  0.00  0.00    +0.056 C 
BRANCH  24  25
ATOM     25  C   LIG    1        3.051  -0.222   1.367  0.00  0.00    +0.017 C 
BRANCH  25  26
ATOM     26  C   LIG    1        3.373  -0.956   2.668  0.00  0.00    +0.121 C 
BRANCH  26  28
ATOM     27  O   LIG    1        3.072   1.127   3.885  0.00  0.00    -0.251 OA
ATOM     28  C   LIG    1        3.332  -0.065   3.887  0.00  0.00    +0.305 C 
BRANCH  28  29
ATOM     29  O   LIG    1        3.618  -0.740   5.024  0.00  0.00    -0.481 OA
ATOM     30  H   LIG    1        3.821  -1.684   4.881  0.00  0.00    +0.295 HD
ENDBRANCH  28  29
ENDBRANCH  26  28
ENDBRANCH  25  26
ENDBRANCH  24  25
ENDBRANCH   1  24
TORSDOF 7