REMARK  Name = BDB016022
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.314   2.862  -1.258  0.00  0.00    +0.067 A 
ATOM      2  C   LIG    1        1.038   1.612  -0.700  0.00  0.00    +0.132 A 
ATOM      3  N   LIG    1       -0.223   1.226  -0.418  0.00  0.00    -0.212 NA
ATOM      4  C   LIG    1       -1.229   2.091  -0.650  0.00  0.00    +0.162 A 
ATOM      5  N   LIG    1       -1.057   3.322  -1.157  0.00  0.00    -0.235 NA
ATOM      6  C   LIG    1        0.211   3.674  -1.448  0.00  0.00    +0.127 A 
ENDROOT
BRANCH   1  10
ATOM      7  C   LIG    1        5.725   4.903  -3.274  0.00  0.00    +0.075 C 
ATOM      8  C   LIG    1        4.681   4.211  -2.479  0.00  0.00    +0.099 A 
ATOM      9  S   LIG    1        3.029   4.280  -2.941  0.00  0.00    -0.051 S 
ATOM     10  C   LIG    1        2.673   3.300  -1.569  0.00  0.00    +0.137 A 
ATOM     11  N   LIG    1        3.744   2.979  -0.866  0.00  0.00    -0.141 NA
ATOM     12  N   LIG    1        4.904   3.507  -1.391  0.00  0.00    -0.146 NA
ENDBRANCH   1  10
BRANCH   4  13
ATOM     13  C   LIG    1       -2.603   1.651  -0.334  0.00  0.00    +0.020 A 
ATOM     14  C   LIG    1       -2.875   0.326   0.065  0.00  0.00    +0.020 A 
ATOM     15  C   LIG    1       -4.175  -0.112   0.368  0.00  0.00    -0.014 A 
ATOM     16  C   LIG    1       -5.232   0.799   0.272  0.00  0.00    +0.008 A 
ATOM     17  C   LIG    1       -4.995   2.115  -0.120  0.00  0.00    +0.001 A 
ATOM     18  C   LIG    1       -3.696   2.533  -0.420  0.00  0.00    +0.011 A 
BRANCH  15  19
ATOM     19  C   LIG    1       -4.403  -1.492   0.757  0.00  0.00    +0.020 A 
ATOM     20  C   LIG    1       -5.373  -1.924   1.638  0.00  0.00    +0.116 A 
ATOM     21  N   LIG    1       -5.227  -3.278   1.737  0.00  0.00    -0.274 N 
ATOM     22  C   LIG    1       -6.006  -4.179   2.550  0.00  0.00    +0.172 C 
ATOM     23  N   LIG    1       -4.231  -3.767   0.976  0.00  0.00    -0.179 NA
ATOM     24  C   LIG    1       -3.728  -2.679   0.387  0.00  0.00    +0.142 A 
ENDBRANCH  15  19
ENDBRANCH   4  13
BRANCH   2  25
ATOM     25  N   LIG    1        2.078   0.673  -0.519  0.00  0.00    -0.327 N 
ATOM     26  H   LIG    1        2.902   1.161  -0.154  0.00  0.00    +0.148 HD
BRANCH  25  27
ATOM     27  C   LIG    1        1.729  -0.491   0.299  0.00  0.00    +0.120 C 
BRANCH  27  28
ATOM     28  C   LIG    1        2.922  -1.458   0.372  0.00  0.00    +0.124 C 
BRANCH  28  29
ATOM     29  N   LIG    1        2.573  -2.641   1.172  0.00  0.00    -0.193 NA
ATOM     30  H   LIG    1        1.823  -3.243   0.831  0.00  0.00    +0.148 HD
BRANCH  29  31
ATOM     31  S   LIG    1        3.777  -3.456   1.999  0.00  0.00    +0.027 S 
ATOM     32  O   LIG    1        4.518  -2.492   2.779  0.00  0.00    -0.158 OA
ATOM     33  O   LIG    1        3.139  -4.602   2.604  0.00  0.00    -0.158 OA
ATOM     34  C   LIG    1        4.821  -4.042   0.679  0.00  0.00    +0.214 C 
ENDBRANCH  29  31
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH  25  27
ENDBRANCH   2  25
TORSDOF 8