REMARK  Name = BDB016168
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.410   1.145  -0.902  0.00  0.00    +0.075 A 
ATOM      2  N   LIG    1        1.161   1.647   0.152  0.00  0.00    -0.210 N 
ATOM      3  C   LIG    1        1.426   2.999  -0.029  0.00  0.00    +0.073 A 
ATOM      4  C   LIG    1        0.904   3.337  -1.283  0.00  0.00    +0.002 A 
ATOM      5  C   LIG    1        1.043   4.654  -1.765  0.00  0.00    +0.010 A 
ATOM      6  C   LIG    1        1.688   5.613  -0.982  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1        2.188   5.274   0.268  0.00  0.00    +0.002 A 
ATOM      8  C   LIG    1        2.065   3.972   0.765  0.00  0.00    +0.028 A 
ATOM      9  C   LIG    1        0.286   2.179  -1.814  0.00  0.00    +0.038 A 
ENDROOT
BRANCH   1  23
ATOM     10  C   LIG    1       -2.835  -1.041   2.314  0.00  0.00    +0.028 C 
ATOM     11  C   LIG    1       -3.179  -0.169   1.108  0.00  0.00    +0.076 C 
ATOM     12  N   LIG    1       -2.003   0.176   0.322  0.00  0.00    -0.339 N 
ATOM     13  H   LIG    1       -1.363   0.734   0.892  0.00  0.00    +0.146 HD
ATOM     14  C   LIG    1       -1.310  -0.702  -0.519  0.00  0.00    +0.058 A 
ATOM     15  C   LIG    1       -1.758  -1.982  -0.927  0.00  0.00    +0.055 A 
ATOM     16  C   LIG    1       -0.933  -2.788  -1.743  0.00  0.00    +0.025 A 
ATOM     17  C   LIG    1        0.277  -2.329  -2.246  0.00  0.00    +0.003 A 
ATOM     18  C   LIG    1        0.684  -1.042  -1.945  0.00  0.00    +0.012 A 
ATOM     19  N   LIG    1       -2.981  -2.603  -0.609  0.00  0.00    -0.284 N 
ATOM     20  H   LIG    1       -3.088  -3.575  -0.875  0.00  0.00    +0.155 HD
ATOM     21  C   LIG    1       -4.139  -2.127  -0.090  0.00  0.00    +0.219 C 
ATOM     22  O   LIG    1       -5.080  -2.911   0.060  0.00  0.00    -0.275 OA
ATOM     23  C   LIG    1       -0.082  -0.231  -1.088  0.00  0.00    +0.023 A 
ATOM     24  C   LIG    1       -4.294  -0.679   0.230  0.00  0.00    +0.118 C 
ENDBRANCH   1  23
BRANCH   2  25
ATOM     25  S   LIG    1        1.459   0.810   1.614  0.00  0.00    +0.085 S 
ATOM     26  O   LIG    1        2.546   1.486   2.293  0.00  0.00    -0.148 OA
ATOM     27  O   LIG    1        0.148   0.673   2.220  0.00  0.00    -0.148 OA
BRANCH  25  28
ATOM     28  C   LIG    1        2.085  -0.787   1.175  0.00  0.00    +0.111 A 
ATOM     29  C   LIG    1        1.402  -1.939   1.583  0.00  0.00    +0.032 A 
ATOM     30  C   LIG    1        1.910  -3.192   1.241  0.00  0.00    +0.040 A 
ATOM     31  C   LIG    1        3.094  -3.279   0.514  0.00  0.00    +0.124 A 
ATOM     32  F   LIG    1        3.576  -4.484   0.183  0.00  0.00    -0.205 F 
ATOM     33  C   LIG    1        3.789  -2.136   0.128  0.00  0.00    +0.040 A 
ATOM     34  C   LIG    1        3.288  -0.878   0.463  0.00  0.00    +0.032 A 
ENDBRANCH  25  28
ENDBRANCH   2  25
TORSDOF 3