REMARK  Name = BDB059844
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.331   1.939   0.587  0.00  0.00    +0.056 A 
ATOM      2  C   LIG    1        0.589   1.121  -0.543  0.00  0.00    +0.005 A 
ATOM      3  C   LIG    1        1.557   0.084  -0.433  0.00  0.00    -0.013 A 
ATOM      4  C   LIG    1        1.796  -0.725  -1.569  0.00  0.00    +0.009 A 
ATOM      5  C   LIG    1        1.116  -0.535  -2.773  0.00  0.00    +0.001 A 
ATOM      6  C   LIG    1        0.174   0.472  -2.878  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1        2.238  -0.105   0.804  0.00  0.00    -0.039 A 
ATOM      8  C   LIG    1        1.954   0.730   1.896  0.00  0.00    +0.006 A 
ATOM      9  C   LIG    1       -0.085   1.289  -1.778  0.00  0.00    +0.010 A 
ATOM     10  C   LIG    1        1.007   1.738   1.789  0.00  0.00    +0.025 A 
ENDROOT
BRANCH   1  11
ATOM     11  N   LIG    1       -0.662   2.968   0.551  0.00  0.00    -0.216 N 
ATOM     12  H   LIG    1       -0.774   3.506  -0.304  0.00  0.00    +0.174 HD
BRANCH  11  13
ATOM     13  S   LIG    1       -2.111   2.752   1.388  0.00  0.00    +0.072 S 
ATOM     14  O   LIG    1       -1.833   2.584   2.799  0.00  0.00    -0.150 OA
ATOM     15  O   LIG    1       -2.994   3.801   0.921  0.00  0.00    -0.150 OA
BRANCH  13  19
ATOM     16  C   LIG    1       -3.740  -1.208  -0.217  0.00  0.00    +0.120 A 
ATOM     17  C   LIG    1       -2.903  -1.190   0.903  0.00  0.00    +0.047 A 
ATOM     18  C   LIG    1       -2.405   0.015   1.402  0.00  0.00    +0.032 A 
ATOM     19  C   LIG    1       -2.734   1.210   0.760  0.00  0.00    +0.109 A 
ATOM     20  C   LIG    1       -3.588   1.208  -0.347  0.00  0.00    +0.032 A 
ATOM     21  C   LIG    1       -4.085  -0.004  -0.838  0.00  0.00    +0.047 A 
BRANCH  16  23
ATOM     22  C   LIG    1       -5.015  -2.533  -1.726  0.00  0.00    +0.277 C 
ATOM     23  O   LIG    1       -4.154  -2.455  -0.597  0.00  0.00    -0.495 OA
ENDBRANCH  16  23
ENDBRANCH  13  19
ENDBRANCH  11  13
ENDBRANCH   1  11
BRANCH   7  24
ATOM     24  C   LIG    1        3.305  -1.166   1.004  0.00  0.00    +0.047 C 
BRANCH  24  25
ATOM     25  C   LIG    1        4.672  -0.679   0.525  0.00  0.00    +0.125 C 
BRANCH  25  26
ATOM     26  C   LIG    1        5.726  -1.741   0.706  0.00  0.00    +0.305 C 
ATOM     27  O   LIG    1        5.524  -2.873   1.114  0.00  0.00    -0.251 OA
BRANCH  26  28
ATOM     28  O   LIG    1        6.958  -1.309   0.350  0.00  0.00    -0.481 OA
ATOM     29  H   LIG    1        6.979  -0.384   0.039  0.00  0.00    +0.295 HD
ENDBRANCH  26  28
ENDBRANCH  25  26
ENDBRANCH  24  25
ENDBRANCH   7  24
TORSDOF 8