REMARK  Name = BDB059617
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.047   0.975   0.486  0.00  0.00    +0.080 A 
ATOM      2  C   LIG    1       -1.756   1.182   0.964  0.00  0.00    +0.151 A 
ATOM      3  C   LIG    1       -0.825   0.147   0.884  0.00  0.00    +0.090 A 
ATOM      4  C   LIG    1       -1.190  -1.096   0.359  0.00  0.00    +0.033 A 
ATOM      5  C   LIG    1       -2.502  -1.361  -0.092  0.00  0.00    -0.025 A 
ATOM      6  C   LIG    1       -3.417  -0.285  -0.009  0.00  0.00    +0.022 A 
ENDROOT
BRANCH   1  10
ATOM      7  C   LIG    1       -2.929   3.483  -1.146  0.00  0.00    +0.128 C 
ATOM      8  N   LIG    1       -3.773   3.277   0.020  0.00  0.00    -0.314 N 
ATOM      9  H   LIG    1       -4.595   3.872   0.059  0.00  0.00    +0.149 HD
ATOM     10  C   LIG    1       -4.075   2.031   0.528  0.00  0.00    +0.247 C 
ATOM     11  O   LIG    1       -5.167   1.806   1.034  0.00  0.00    -0.270 OA
ENDBRANCH   1  10
BRANCH   5  12
ATOM     12  C   LIG    1       -2.934  -2.791  -0.685  0.00  0.00    +0.082 C 
ATOM     13  C   LIG    1       -2.228  -4.066  -0.096  0.00  0.00    +0.026 C 
ATOM     14  C   LIG    1       -3.583  -4.794  -0.151  0.00  0.00    +0.004 C 
ATOM     15  C   LIG    1       -4.260  -3.412  -0.111  0.00  0.00    +0.026 C 
BRANCH  12  16
ATOM     16  C   LIG    1       -2.907  -2.729  -2.147  0.00  0.00    +0.074 C 
ATOM     17  N   LIG    1       -2.910  -2.690  -3.307  0.00  0.00    -0.196 NA
ENDBRANCH  12  16
ENDBRANCH   5  12
BRANCH   2  18
ATOM     18  O   LIG    1       -1.337   2.355   1.543  0.00  0.00    -0.504 OA
ATOM     19  H   LIG    1       -2.043   3.023   1.442  0.00  0.00    +0.292 HD
ENDBRANCH   2  18
BRANCH   3  20
ATOM     20  N   LIG    1        0.532   0.402   1.306  0.00  0.00    -0.213 N 
ATOM     21  H   LIG    1        0.506   1.292   1.824  0.00  0.00    +0.174 HD
BRANCH  20  22
ATOM     22  S   LIG    1        1.608   0.697  -0.009  0.00  0.00    +0.075 S 
ATOM     23  O   LIG    1        1.461  -0.383  -0.962  0.00  0.00    -0.150 OA
ATOM     24  O   LIG    1        1.387   2.088  -0.344  0.00  0.00    -0.150 OA
BRANCH  22  25
ATOM     25  C   LIG    1        3.198   0.513   0.746  0.00  0.00    +0.135 A 
ATOM     26  C   LIG    1        4.305   1.045   0.081  0.00  0.00    +0.098 A 
ATOM     27  C   LIG    1        5.563   0.899   0.712  0.00  0.00    +0.003 A 
ATOM     28  C   LIG    1        6.699   1.421   0.078  0.00  0.00    +0.011 A 
ATOM     29  C   LIG    1        6.581   2.061  -1.148  0.00  0.00    +0.020 A 
ATOM     30  C   LIG    1        5.323   2.155  -1.701  0.00  0.00    +0.111 A 
ATOM     31  C   LIG    1        5.681   0.238   1.946  0.00  0.00    +0.025 A 
ATOM     32  C   LIG    1        4.556  -0.293   2.565  0.00  0.00    +0.020 A 
ATOM     33 BR   LIG    1        4.726  -1.196   4.215  0.00  0.00    -0.050 Br
ATOM     34  N   LIG    1        4.210   1.664  -1.115  0.00  0.00    -0.253 NA
ATOM     35  C   LIG    1        3.310  -0.165   1.971  0.00  0.00    +0.046 A 
ENDBRANCH  22  25
ENDBRANCH  20  22
ENDBRANCH   3  20
TORSDOF 7