REMARK  Name = BDB059596
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.899   0.464   0.075  0.00  0.00    -0.025 A 
ATOM      2  C   LIG    1       -1.730  -0.360  -1.062  0.00  0.00    +0.024 A 
ATOM      3  C   LIG    1       -0.723  -1.339  -1.144  0.00  0.00    +0.102 A 
ATOM      4  C   LIG    1        0.131  -1.533  -0.064  0.00  0.00    +0.153 A 
ATOM      5  C   LIG    1        0.018  -0.712   1.060  0.00  0.00    +0.090 A 
ATOM      6  C   LIG    1       -0.982   0.263   1.129  0.00  0.00    +0.033 A 
ENDROOT
BRANCH   1   7
ATOM      7  C   LIG    1       -3.050   1.585   0.150  0.00  0.00    +0.082 C 
ATOM      8  C   LIG    1       -4.444   1.225  -0.479  0.00  0.00    +0.026 C 
ATOM      9  C   LIG    1       -5.120   1.946   0.702  0.00  0.00    +0.004 C 
ATOM     10  C   LIG    1       -3.831   1.704   1.509  0.00  0.00    +0.026 C 
BRANCH   7  12
ATOM     11  N   LIG    1       -2.086   3.877  -0.687  0.00  0.00    -0.196 NA
ATOM     12  C   LIG    1       -2.506   2.859  -0.322  0.00  0.00    +0.074 C 
ENDBRANCH   7  12
ENDBRANCH   1   7
BRANCH   3  13
ATOM     13  C   LIG    1       -0.651  -2.131  -2.386  0.00  0.00    +0.340 C 
ATOM     14  O   LIG    1       -1.614  -2.489  -3.040  0.00  0.00    -0.245 OA
BRANCH  13  15
ATOM     15  O   LIG    1        0.609  -2.340  -2.800  0.00  0.00    -0.477 OA
ATOM     16  H   LIG    1        0.518  -2.831  -3.641  0.00  0.00    +0.295 HD
ENDBRANCH  13  15
ENDBRANCH   3  13
BRANCH   4  17
ATOM     17  O   LIG    1        1.052  -2.546  -0.051  0.00  0.00    -0.504 OA
ATOM     18  H   LIG    1        1.423  -2.578   0.850  0.00  0.00    +0.292 HD
ENDBRANCH   4  17
BRANCH   5  19
ATOM     19  N   LIG    1        0.990  -0.843   2.105  0.00  0.00    -0.213 N 
ATOM     20  H   LIG    1        0.619  -0.928   3.055  0.00  0.00    +0.174 HD
BRANCH  19  21
ATOM     21  S   LIG    1        2.249   0.308   2.108  0.00  0.00    +0.076 S 
ATOM     22  O   LIG    1        1.692   1.616   1.832  0.00  0.00    -0.150 OA
ATOM     23  O   LIG    1        3.010   0.060   3.312  0.00  0.00    -0.150 OA
BRANCH  21  24
ATOM     24  C   LIG    1        3.237  -0.168   0.726  0.00  0.00    +0.152 A 
ATOM     25  C   LIG    1        3.118   0.479  -0.509  0.00  0.00    +0.162 A 
ATOM     26  C   LIG    1        3.890   0.023  -1.587  0.00  0.00    +0.085 A 
ATOM     27 CL   LIG    1        3.774   0.753  -3.149  0.00  0.00    -0.080 Cl
ATOM     28  C   LIG    1        4.786  -1.037  -1.425  0.00  0.00    +0.039 A 
ATOM     29  C   LIG    1        4.914  -1.647  -0.180  0.00  0.00    +0.021 A 
ATOM     30 BR   LIG    1        6.130  -3.076   0.044  0.00  0.00    -0.050 Br
ATOM     31  C   LIG    1        4.149  -1.218   0.901  0.00  0.00    +0.048 A 
BRANCH  25  32
ATOM     32  O   LIG    1        2.267   1.529  -0.733  0.00  0.00    -0.503 OA
ATOM     33  H   LIG    1        1.942   1.925   0.104  0.00  0.00    +0.292 HD
ENDBRANCH  25  32
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   5  19
TORSDOF 9