REMARK  Name = BDB041292
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.905  -1.118   0.374  0.00  0.00    +0.010 A 
ATOM      2  C   LIG    1        0.568  -2.452   0.053  0.00  0.00    +0.016 A 
ATOM      3  C   LIG    1       -0.772  -2.869   0.153  0.00  0.00    +0.044 A 
ATOM      4  C   LIG    1       -1.038  -4.209  -0.144  0.00  0.00    +0.146 A 
ATOM      5  N   LIG    1       -0.102  -5.099  -0.540  0.00  0.00    -0.157 NA
ATOM      6  N   LIG    1        1.179  -4.696  -0.656  0.00  0.00    -0.157 NA
ATOM      7  C   LIG    1       -1.755  -1.932   0.550  0.00  0.00    +0.128 A 
ATOM      8  N   LIG    1       -1.427  -0.670   0.889  0.00  0.00    -0.239 NA
ATOM      9  C   LIG    1        1.495  -3.415  -0.362  0.00  0.00    +0.144 A 
ATOM     10  C   LIG    1       -0.133  -0.292   0.788  0.00  0.00    +0.122 A 
ENDROOT
BRANCH   1  14
ATOM     11  C   LIG    1        4.876   0.432   0.153  0.00  0.00    +0.105 A 
ATOM     12  C   LIG    1        4.041   0.510  -0.964  0.00  0.00    +0.029 A 
ATOM     13  C   LIG    1        2.741   0.005  -0.886  0.00  0.00    +0.010 A 
ATOM     14  C   LIG    1        2.270  -0.587   0.298  0.00  0.00    -0.016 A 
ATOM     15  C   LIG    1        3.130  -0.665   1.406  0.00  0.00    +0.010 A 
ATOM     16  C   LIG    1        4.431  -0.162   1.336  0.00  0.00    +0.029 A 
BRANCH  11  17
ATOM     17  S   LIG    1        6.539   1.047   0.063  0.00  0.00    +0.058 S 
ATOM     18  O   LIG    1        7.377   0.150   0.826  0.00  0.00    -0.153 OA
ATOM     19  O   LIG    1        6.838   1.394  -1.308  0.00  0.00    -0.153 OA
BRANCH  17  21
ATOM     20  C   LIG    1        5.976   3.677   0.283  0.00  0.00    +0.127 C 
ATOM     21  N   LIG    1        6.433   2.467   0.953  0.00  0.00    -0.193 NA
ATOM     22  H   LIG    1        7.175   2.547   1.648  0.00  0.00    +0.148 HD
ENDBRANCH  17  21
ENDBRANCH  11  17
ENDBRANCH   1  14
BRANCH   7  23
ATOM     23  N   LIG    1       -3.099  -2.331   0.643  0.00  0.00    -0.324 N 
ATOM     24  H   LIG    1       -3.387  -2.788  -0.221  0.00  0.00    +0.148 HD
BRANCH  23  25
ATOM     25  C   LIG    1       -4.073  -1.304   1.012  0.00  0.00    +0.141 C 
BRANCH  25  26
ATOM     26  C   LIG    1       -4.460  -0.421  -0.146  0.00  0.00    +0.012 A 
ATOM     27  C   LIG    1       -4.365   0.967  -0.097  0.00  0.00    +0.005 A 
ATOM     28  C   LIG    1       -3.833   1.856   0.963  0.00  0.00    +0.080 C 
ATOM     29  C   LIG    1       -4.336   3.200   0.437  0.00  0.00    +0.234 C 
ATOM     30  O   LIG    1       -4.565   3.095  -0.986  0.00  0.00    -0.491 OA
ATOM     31  C   LIG    1       -4.736   1.749  -1.186  0.00  0.00    +0.124 A 
ATOM     32  C   LIG    1       -5.215   1.204  -2.360  0.00  0.00    +0.049 A 
ATOM     33  C   LIG    1       -5.338  -0.182  -2.427  0.00  0.00    +0.042 A 
ATOM     34  C   LIG    1       -4.968  -0.974  -1.331  0.00  0.00    +0.129 A 
ATOM     35  F   LIG    1       -5.091  -2.306  -1.437  0.00  0.00    -0.205 F 
ENDBRANCH  25  26
ENDBRANCH  23  25
ENDBRANCH   7  23
TORSDOF 6