REMARK  Name = BDB059140
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.845  -0.842  -0.057  0.00  0.00    +0.053 C 
ATOM      2  S   LIG    1        1.281   0.780   0.081  0.00  0.00    -0.100 S 
ATOM      3  C   LIG    1       -0.549   0.575  -0.023  0.00  0.00    +0.131 C 
ATOM      4  C   LIG    1       -1.151   0.417   1.361  0.00  0.00    -0.001 A 
ATOM      5  C   LIG    1       -1.943   1.530   1.651  0.00  0.00    +0.038 A 
ATOM      6  C   LIG    1       -2.630   1.673   2.839  0.00  0.00    +0.023 A 
ATOM      7  C   LIG    1       -2.504   0.651   3.781  0.00  0.00    +0.002 A 
ATOM      8  C   LIG    1       -1.697  -0.469   3.517  0.00  0.00    +0.000 A 
ATOM      9  N   LIG    1       -1.915   2.432   0.602  0.00  0.00    -0.284 N 
ATOM     10  H   LIG    1       -2.397   3.317   0.570  0.00  0.00    +0.155 HD
ATOM     11  C   LIG    1       -1.011  -0.591   2.304  0.00  0.00    +0.007 A 
ATOM     12  C   LIG    1       -1.115   1.975  -0.438  0.00  0.00    +0.239 C 
ATOM     13  O   LIG    1       -0.915   2.581  -1.482  0.00  0.00    -0.274 OA
ATOM     14  C   LIG    1       -0.944  -0.462  -1.107  0.00  0.00    +0.053 C 
ATOM     15  C   LIG    1       -0.346  -1.859  -0.859  0.00  0.00    +0.038 C 
ATOM     16  C   LIG    1        1.093  -1.884  -0.443  0.00  0.00    -0.008 C 
ENDROOT
BRANCH  14  17
ATOM     17  C   LIG    1       -2.446  -0.542  -1.400  0.00  0.00    -0.042 A 
ATOM     18  C   LIG    1       -3.347  -1.203  -0.551  0.00  0.00    +0.005 A 
ATOM     19  C   LIG    1       -4.714  -1.237  -0.844  0.00  0.00    +0.015 A 
ATOM     20  C   LIG    1       -5.193  -0.608  -1.989  0.00  0.00    +0.018 A 
ATOM     21 BR   LIG    1       -7.041  -0.651  -2.381  0.00  0.00    -0.050 Br
ATOM     22  C   LIG    1       -4.319   0.056  -2.844  0.00  0.00    +0.015 A 
ATOM     23  C   LIG    1       -2.954   0.089  -2.550  0.00  0.00    +0.005 A 
ENDBRANCH  14  17
BRANCH   1  25
ATOM     24  O   LIG    1        3.480  -2.130   1.090  0.00  0.00    -0.286 OA
ATOM     25  C   LIG    1        3.246  -1.149   0.385  0.00  0.00    +0.199 C 
BRANCH  25  26
ATOM     26  C   LIG    1        4.368  -0.270  -0.040  0.00  0.00    +0.023 A 
ATOM     27  C   LIG    1        5.463  -0.132   0.823  0.00  0.00    +0.012 A 
ATOM     28  C   LIG    1        6.549   0.665   0.457  0.00  0.00    +0.001 A 
ATOM     29  C   LIG    1        6.551   1.317  -0.775  0.00  0.00    +0.000 A 
ATOM     30  C   LIG    1        5.473   1.167  -1.647  0.00  0.00    +0.001 A 
ATOM     31  C   LIG    1        4.384   0.370  -1.286  0.00  0.00    +0.012 A 
ENDBRANCH  25  26
ENDBRANCH   1  25
TORSDOF 3