REMARK  Name = BDB028653
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.148  -1.603   0.494  0.00  0.00    +0.135 A 
ATOM      2  C   LIG    1        0.382  -1.210  -0.620  0.00  0.00    +0.106 A 
ATOM      3  C   LIG    1        0.989  -0.532  -1.658  0.00  0.00    +0.173 A 
ATOM      4  O   LIG    1        0.063  -0.244  -2.611  0.00  0.00    -0.353 OA
ATOM      5  N   LIG    1       -1.172  -0.729  -2.215  0.00  0.00    -0.060 NA
ATOM      6  C   LIG    1        2.338  -0.202  -1.700  0.00  0.00    +0.055 A 
ATOM      7  C   LIG    1        3.115  -0.597  -0.596  0.00  0.00    -0.019 A 
ATOM      8  C   LIG    1       -0.973  -1.311  -1.030  0.00  0.00    +0.192 A 
ATOM      9  C   LIG    1        2.519  -1.284   0.482  0.00  0.00    +0.052 A 
ENDROOT
BRANCH   1  11
ATOM     10  C   LIG    1        1.250  -2.626   2.646  0.00  0.00    +0.277 C 
ATOM     11  O   LIG    1        0.491  -2.259   1.500  0.00  0.00    -0.494 OA
ENDBRANCH   1  11
BRANCH   8  12
ATOM     12  N   LIG    1       -1.960  -1.923  -0.273  0.00  0.00    -0.196 N 
ATOM     13  H   LIG    1       -1.720  -2.240   0.668  0.00  0.00    +0.175 HD
BRANCH  12  14
ATOM     14  S   LIG    1       -3.582  -1.923  -0.624  0.00  0.00    +0.074 S 
ATOM     15  O   LIG    1       -4.261  -2.510   0.511  0.00  0.00    -0.150 OA
ATOM     16  O   LIG    1       -3.789  -2.462  -1.950  0.00  0.00    -0.150 OA
BRANCH  14  17
ATOM     17  C   LIG    1       -4.010  -0.189  -0.632  0.00  0.00    +0.120 A 
ATOM     18  C   LIG    1       -4.098   0.560   0.558  0.00  0.00    +0.081 A 
ATOM     19  C   LIG    1       -4.495   1.910   0.459  0.00  0.00    +0.014 A 
ATOM     20  C   LIG    1       -4.782   2.493  -0.777  0.00  0.00    +0.001 A 
ATOM     21  C   LIG    1       -4.686   1.739  -1.942  0.00  0.00    +0.002 A 
ATOM     22  C   LIG    1       -4.308   0.400  -1.872  0.00  0.00    +0.029 A 
BRANCH  18  23
ATOM     23  C   LIG    1       -3.814  -0.007   1.929  0.00  0.00    +0.419 C 
ATOM     24  F   LIG    1       -3.540   0.971   2.845  0.00  0.00    -0.166 F 
ATOM     25  F   LIG    1       -4.861  -0.696   2.451  0.00  0.00    -0.166 F 
ATOM     26  F   LIG    1       -2.729  -0.829   1.977  0.00  0.00    -0.166 F 
ENDBRANCH  18  23
ENDBRANCH  14  17
ENDBRANCH  12  14
ENDBRANCH   8  12
BRANCH   7  27
ATOM     27  C   LIG    1        4.591  -0.264  -0.568  0.00  0.00    +0.178 C 
BRANCH  27  28
ATOM     28  N   LIG    1        4.814   1.147  -0.289  0.00  0.00    -0.267 N 
ATOM     29  N   LIG    1        5.036   2.009  -1.303  0.00  0.00    -0.179 NA
ATOM     30  C   LIG    1        5.208   3.182  -0.689  0.00  0.00    +0.134 A 
ATOM     31  C   LIG    1        5.110   3.074   0.710  0.00  0.00    +0.041 A 
ATOM     32  C   LIG    1        4.861   1.742   0.941  0.00  0.00    +0.108 A 
ENDBRANCH  27  28
ENDBRANCH   7  27
TORSDOF 7