REMARK  Name = BDB037102
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.103   1.185   1.860  0.00  0.00    -0.181 N 
ATOM      2  H   LIG    1        0.689   0.590   2.437  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.503   1.569   0.576  0.00  0.00    +0.263 C 
ATOM      4  O   LIG    1       -0.269   1.928  -0.298  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.967   1.497   0.314  0.00  0.00    +0.041 A 
ATOM      6  C   LIG    1        2.390   1.413  -1.018  0.00  0.00    +0.051 A 
ATOM      7  C   LIG    1        3.747   1.318  -1.306  0.00  0.00    +0.129 A 
ATOM      8  F   LIG    1        4.131   1.223  -2.587  0.00  0.00    -0.205 F 
ATOM      9  C   LIG    1        4.709   1.315  -0.295  0.00  0.00    +0.009 A 
ATOM     10  C   LIG    1        4.283   1.401   1.038  0.00  0.00    +0.009 A 
ATOM     11  C   LIG    1        2.920   1.495   1.342  0.00  0.00    +0.013 A 
BRANCH   9  12
ATOM     12  C   LIG    1        6.170   1.187  -0.634  0.00  0.00    +0.181 C 
BRANCH  12  13
ATOM     13  N   LIG    1        6.616  -0.193  -0.514  0.00  0.00    -0.267 N 
ATOM     14  N   LIG    1        7.112  -0.644   0.659  0.00  0.00    -0.179 NA
ATOM     15  C   LIG    1        7.430  -1.914   0.399  0.00  0.00    +0.134 A 
ATOM     16  C   LIG    1        7.145  -2.278  -0.930  0.00  0.00    +0.041 A 
ATOM     17  C   LIG    1        6.621  -1.142  -1.498  0.00  0.00    +0.108 A 
ENDBRANCH  12  13
ENDBRANCH   9  12
ENDBRANCH   3   5
BRANCH   1  18
ATOM     18  S   LIG    1       -1.486   1.109   2.358  0.00  0.00    +0.078 S 
ATOM     19  O   LIG    1       -2.042   2.443   2.275  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1       -1.478   0.401   3.623  0.00  0.00    -0.150 OA
BRANCH  18  22
ATOM     21  C   LIG    1       -1.803  -1.224   0.922  0.00  0.00    +0.147 A 
ATOM     22  C   LIG    1       -2.279   0.068   1.162  0.00  0.00    +0.150 A 
ATOM     23  C   LIG    1       -3.402   0.565   0.480  0.00  0.00    +0.036 A 
ATOM     24  C   LIG    1       -4.085  -0.215  -0.470  0.00  0.00    -0.040 A 
ATOM     25  C   LIG    1       -3.593  -1.507  -0.705  0.00  0.00    +0.008 A 
ATOM     26  C   LIG    1       -2.470  -2.003  -0.025  0.00  0.00    +0.048 A 
BRANCH  24  27
ATOM     27  C   LIG    1       -5.306   0.361  -1.208  0.00  0.00    -0.013 C 
ATOM     28  C   LIG    1       -5.949  -0.621  -2.212  0.00  0.00    +0.015 C 
ATOM     29  C   LIG    1       -4.887   1.618  -2.001  0.00  0.00    +0.015 C 
ATOM     30  C   LIG    1       -6.397   0.747  -0.185  0.00  0.00    +0.015 C 
ENDBRANCH  24  27
BRANCH  21  32
ATOM     31  C   LIG    1       -0.465  -3.038   1.679  0.00  0.00    +0.277 C 
ATOM     32  O   LIG    1       -0.682  -1.633   1.593  0.00  0.00    -0.493 OA
ENDBRANCH  21  32
ENDBRANCH  18  22
ENDBRANCH   1  18
TORSDOF 7