REMARK  Name = BDB037114
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.003  -1.936   1.416  0.00  0.00    -0.181 N 
ATOM      2  H   LIG    1        0.635  -1.831   2.199  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.365  -1.694   0.089  0.00  0.00    +0.263 C 
ATOM      4  O   LIG    1       -0.423  -1.731  -0.843  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.802  -1.380  -0.155  0.00  0.00    +0.039 A 
ATOM      6  C   LIG    1        2.305  -1.574  -1.451  0.00  0.00    +0.025 A 
ATOM      7  C   LIG    1        3.653  -1.307  -1.770  0.00  0.00    +0.060 A 
ATOM      8  C   LIG    1        4.514  -0.827  -0.757  0.00  0.00    -0.014 A 
ATOM      9  C   LIG    1        3.998  -0.638   0.540  0.00  0.00    +0.007 A 
ATOM     10  C   LIG    1        2.659  -0.906   0.840  0.00  0.00    +0.013 A 
BRANCH   7  11
ATOM     11  C   LIG    1        4.133  -1.551  -3.186  0.00  0.00    +0.418 C 
ATOM     12  F   LIG    1        4.650  -0.428  -3.756  0.00  0.00    -0.166 F 
ATOM     13  F   LIG    1        3.164  -1.989  -4.033  0.00  0.00    -0.166 F 
ATOM     14  F   LIG    1        5.123  -2.485  -3.236  0.00  0.00    -0.166 F 
ENDBRANCH   7  11
BRANCH   8  15
ATOM     15  C   LIG    1        5.979  -0.507  -1.002  0.00  0.00    +0.179 C 
BRANCH  15  16
ATOM     16  N   LIG    1        6.249   0.921  -0.870  0.00  0.00    -0.267 N 
ATOM     17  N   LIG    1        6.693   1.419   0.304  0.00  0.00    -0.179 NA
ATOM     18  C   LIG    1        6.847   2.722   0.055  0.00  0.00    +0.134 A 
ATOM     19  C   LIG    1        6.510   3.060  -1.268  0.00  0.00    +0.041 A 
ATOM     20  C   LIG    1        6.132   1.871  -1.846  0.00  0.00    +0.108 A 
ENDBRANCH  15  16
ENDBRANCH   8  15
ENDBRANCH   3   5
BRANCH   1  21
ATOM     21  S   LIG    1       -1.560  -2.183   1.931  0.00  0.00    +0.078 S 
ATOM     22  O   LIG    1       -2.096  -3.324   1.219  0.00  0.00    -0.150 OA
ATOM     23  O   LIG    1       -1.510  -2.190   3.380  0.00  0.00    -0.150 OA
BRANCH  21  25
ATOM     24  C   LIG    1       -1.990   0.540   1.858  0.00  0.00    +0.147 A 
ATOM     25  C   LIG    1       -2.419  -0.717   1.425  0.00  0.00    +0.150 A 
ATOM     26  C   LIG    1       -3.544  -0.852   0.596  0.00  0.00    +0.036 A 
ATOM     27  C   LIG    1       -4.277   0.270   0.168  0.00  0.00    -0.040 A 
ATOM     28  C   LIG    1       -3.830   1.526   0.604  0.00  0.00    +0.008 A 
ATOM     29  C   LIG    1       -2.704   1.661   1.431  0.00  0.00    +0.048 A 
BRANCH  27  30
ATOM     30  C   LIG    1       -5.501   0.090  -0.747  0.00  0.00    -0.013 C 
ATOM     31  C   LIG    1       -5.069  -0.591  -2.064  0.00  0.00    +0.015 C 
ATOM     32  C   LIG    1       -6.198   1.416  -1.125  0.00  0.00    +0.015 C 
ATOM     33  C   LIG    1       -6.552  -0.793  -0.040  0.00  0.00    +0.015 C 
ENDBRANCH  27  30
BRANCH  24  35
ATOM     34  C   LIG    1       -0.751   1.752   3.478  0.00  0.00    +0.277 C 
ATOM     35  O   LIG    1       -0.863   0.612   2.631  0.00  0.00    -0.493 OA
ENDBRANCH  24  35
ENDBRANCH  21  25
ENDBRANCH   1  21
TORSDOF 8