REMARK  Name = BDB059141
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.890  -0.935   0.756  0.00  0.00    +0.056 C 
ATOM      2  S   LIG    1        1.102   0.592   0.609  0.00  0.00    -0.100 S 
ATOM      3  C   LIG    1       -0.162   0.250  -0.665  0.00  0.00    +0.132 C 
ATOM      4  C   LIG    1       -1.126   1.425  -0.867  0.00  0.00    +0.013 A 
ATOM      5  C   LIG    1       -1.095   1.808  -2.216  0.00  0.00    +0.040 A 
ATOM      6  C   LIG    1       -1.878   2.811  -2.757  0.00  0.00    +0.024 A 
ATOM      7  C   LIG    1       -2.733   3.490  -1.898  0.00  0.00    +0.003 A 
ATOM      8  C   LIG    1       -2.755   3.172  -0.532  0.00  0.00    +0.016 A 
ATOM      9  N   LIG    1       -0.129   1.102  -2.906  0.00  0.00    -0.284 N 
ATOM     10  H   LIG    1        0.159   1.277  -3.858  0.00  0.00    +0.155 HD
ATOM     11  C   LIG    1       -1.942   2.152  -0.007  0.00  0.00    +0.025 A 
ATOM     12 BR   LIG    1       -1.981   1.935   1.872  0.00  0.00    -0.050 Br
ATOM     13  C   LIG    1        0.569   0.255  -2.063  0.00  0.00    +0.239 C 
ATOM     14  O   LIG    1        1.558  -0.375  -2.408  0.00  0.00    -0.274 OA
ATOM     15  C   LIG    1       -0.855  -1.148  -0.561  0.00  0.00    +0.053 C 
ATOM     16  C   LIG    1        0.158  -2.321  -0.496  0.00  0.00    +0.038 C 
ATOM     17  C   LIG    1        1.418  -2.100   0.288  0.00  0.00    -0.008 C 
ENDROOT
BRANCH  15  18
ATOM     18  C   LIG    1       -1.941  -1.304   0.503  0.00  0.00    -0.042 A 
ATOM     19  C   LIG    1       -3.291  -1.170   0.128  0.00  0.00    +0.004 A 
ATOM     20  C   LIG    1       -4.316  -1.333   1.062  0.00  0.00    +0.000 A 
ATOM     21  C   LIG    1       -4.011  -1.636   2.385  0.00  0.00    +0.000 A 
ATOM     22  C   LIG    1       -2.682  -1.775   2.774  0.00  0.00    +0.000 A 
ATOM     23  C   LIG    1       -1.654  -1.610   1.842  0.00  0.00    +0.004 A 
ENDBRANCH  15  18
BRANCH   1  25
ATOM     24  O   LIG    1        3.223  -1.695   2.540  0.00  0.00    -0.283 OA
ATOM     25  C   LIG    1        3.176  -0.980   1.536  0.00  0.00    +0.234 C 
BRANCH  25  26
ATOM     26  C   LIG    1        4.304  -0.210   1.041  0.00  0.00    +0.175 A 
ATOM     27  O   LIG    1        5.402  -0.085   1.853  0.00  0.00    -0.460 OA
ATOM     28  C   LIG    1        6.322   0.657   1.188  0.00  0.00    +0.196 A 
ATOM     29  C   LIG    1        5.848   1.011  -0.052  0.00  0.00    +0.042 A 
ATOM     30  C   LIG    1        4.552   0.449  -0.152  0.00  0.00    +0.053 A 
ENDBRANCH  25  26
ENDBRANCH   1  25
TORSDOF 3