REMARK  Name = BDB050196
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.538  -0.152  -0.893  0.00  0.00    -0.241 N 
ATOM      2  C   LIG    1        1.374  -0.237  -2.256  0.00  0.00    +0.121 C 
ATOM      3  S   LIG    1        2.473  -0.026  -3.486  0.00  0.00    -0.027 S 
ATOM      4  S   LIG    1       -0.279  -0.688  -2.622  0.00  0.00    -0.060 S 
ATOM      5  C   LIG    1       -0.831  -0.521  -0.992  0.00  0.00    +0.089 C 
ATOM      6  C   LIG    1       -2.115  -0.577  -0.589  0.00  0.00    +0.065 C 
ATOM      7  C   LIG    1       -2.767  -0.355   0.728  0.00  0.00    +0.011 A 
ATOM      8  C   LIG    1       -4.120  -0.685   0.556  0.00  0.00    +0.042 A 
ATOM      9  C   LIG    1       -5.068  -0.605   1.560  0.00  0.00    +0.025 A 
ATOM     10  C   LIG    1       -4.646  -0.146   2.805  0.00  0.00    +0.017 A 
ATOM     11  C   LIG    1       -3.309   0.232   2.994  0.00  0.00    +0.019 A 
ATOM     12 BR   LIG    1       -2.770   0.895   4.683  0.00  0.00    -0.050 Br
ATOM     13  N   LIG    1       -4.375  -1.054  -0.754  0.00  0.00    -0.281 N 
ATOM     14  H   LIG    1       -5.274  -1.303  -1.137  0.00  0.00    +0.155 HD
ATOM     15  C   LIG    1       -2.368   0.143   1.958  0.00  0.00    +0.025 A 
ATOM     16  C   LIG    1       -3.239  -0.983  -1.534  0.00  0.00    +0.250 C 
ATOM     17  O   LIG    1       -3.200  -1.227  -2.723  0.00  0.00    -0.270 OA
ATOM     18  C   LIG    1        0.377  -0.310  -0.141  0.00  0.00    +0.260 C 
ATOM     19  O   LIG    1        0.362  -0.325   1.082  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1  20
ATOM     20  C   LIG    1        2.762   0.243  -0.135  0.00  0.00    +0.201 C 
BRANCH  20  21
ATOM     21  C   LIG    1        2.838   1.755   0.079  0.00  0.00    +0.326 C 
ATOM     22  O   LIG    1        3.633   2.315   0.820  0.00  0.00    -0.249 OA
BRANCH  21  23
ATOM     23  O   LIG    1        1.935   2.469  -0.622  0.00  0.00    -0.479 OA
ATOM     24  H   LIG    1        2.201   3.401  -0.463  0.00  0.00    +0.295 HD
ENDBRANCH  21  23
ENDBRANCH  20  21
BRANCH  20  25
ATOM     25  C   LIG    1        4.089  -0.415  -0.544  0.00  0.00    +0.154 C 
BRANCH  25  27
ATOM     26  O   LIG    1        4.863   1.585  -1.703  0.00  0.00    -0.251 OA
ATOM     27  C   LIG    1        5.069   0.452  -1.304  0.00  0.00    +0.307 C 
BRANCH  27  28
ATOM     28  O   LIG    1        6.250  -0.176  -1.518  0.00  0.00    -0.481 OA
ATOM     29  H   LIG    1        6.302  -1.088  -1.174  0.00  0.00    +0.295 HD
ENDBRANCH  27  28
ENDBRANCH  25  27
ENDBRANCH  20  25
ENDBRANCH   1  20
TORSDOF 6