REMARK  Name = BDB028650
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.447   0.815  -0.427  0.00  0.00    +0.135 A 
ATOM      2  C   LIG    1       -0.436   0.034  -1.598  0.00  0.00    +0.106 A 
ATOM      3  C   LIG    1       -1.608  -0.053  -2.333  0.00  0.00    +0.173 A 
ATOM      4  O   LIG    1       -1.397  -0.808  -3.442  0.00  0.00    -0.353 OA
ATOM      5  N   LIG    1       -0.077  -1.218  -3.477  0.00  0.00    -0.060 NA
ATOM      6  C   LIG    1       -2.810   0.560  -1.989  0.00  0.00    +0.055 A 
ATOM      7  C   LIG    1       -2.814   1.343  -0.822  0.00  0.00    -0.019 A 
ATOM      8  C   LIG    1        0.475  -0.754  -2.351  0.00  0.00    +0.192 A 
ATOM      9  C   LIG    1       -1.638   1.474  -0.064  0.00  0.00    +0.052 A 
ENDROOT
BRANCH   1  11
ATOM     10  C   LIG    1        0.544   0.756   1.689  0.00  0.00    +0.277 C 
ATOM     11  O   LIG    1        0.712   0.987   0.289  0.00  0.00    -0.494 OA
ENDBRANCH   1  11
BRANCH   8  12
ATOM     12  N   LIG    1        1.826  -1.016  -2.118  0.00  0.00    -0.196 N 
ATOM     13  H   LIG    1        2.222  -1.500  -2.926  0.00  0.00    +0.175 HD
BRANCH  12  14
ATOM     14  S   LIG    1        2.260  -1.919  -0.758  0.00  0.00    +0.074 S 
ATOM     15  O   LIG    1        2.912  -3.097  -1.293  0.00  0.00    -0.150 OA
ATOM     16  O   LIG    1        1.158  -2.020   0.171  0.00  0.00    -0.150 OA
BRANCH  14  17
ATOM     17  C   LIG    1        3.535  -0.951   0.032  0.00  0.00    +0.114 A 
ATOM     18  C   LIG    1        4.298  -1.510   1.081  0.00  0.00    -0.024 A 
ATOM     19  C   LIG    1        4.087  -2.912   1.584  0.00  0.00    +0.046 C 
ATOM     20  C   LIG    1        5.312  -0.730   1.665  0.00  0.00    +0.008 A 
ATOM     21  C   LIG    1        5.550   0.573   1.227  0.00  0.00    +0.039 A 
ATOM     22  C   LIG    1        4.780   1.103   0.201  0.00  0.00    +0.125 A 
ATOM     23  F   LIG    1        5.010   2.356  -0.213  0.00  0.00    -0.205 F 
ATOM     24  C   LIG    1        3.778   0.357  -0.404  0.00  0.00    +0.067 A 
ENDBRANCH  14  17
ENDBRANCH  12  14
ENDBRANCH   8  12
BRANCH   7  25
ATOM     25  C   LIG    1       -4.079   2.057  -0.400  0.00  0.00    +0.178 C 
BRANCH  25  26
ATOM     26  N   LIG    1       -5.110   1.119   0.022  0.00  0.00    -0.267 N 
ATOM     27  N   LIG    1       -6.130   0.818  -0.808  0.00  0.00    -0.179 NA
ATOM     28  C   LIG    1       -6.869  -0.042  -0.101  0.00  0.00    +0.134 A 
ATOM     29  C   LIG    1       -6.337  -0.281   1.179  0.00  0.00    +0.041 A 
ATOM     30  C   LIG    1       -5.200   0.491   1.234  0.00  0.00    +0.108 A 
ENDBRANCH  25  26
ENDBRANCH   7  25
TORSDOF 6