REMARK  Name = BDB062172
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.981  -3.061   0.589  0.00  0.00    +0.239 C 
ATOM      2  N   LIG    1       -3.058  -2.064   0.302  0.00  0.00    -0.298 N 
ATOM      3  C   LIG    1       -3.305  -0.943  -0.600  0.00  0.00    +0.109 C 
ATOM      4  C   LIG    1       -2.566   0.329  -0.173  0.00  0.00    +0.040 C 
ATOM      5  C   LIG    1       -1.071   0.118   0.183  0.00  0.00    +0.076 C 
ATOM      6  C   LIG    1       -0.973  -1.084   1.157  0.00  0.00    +0.040 C 
ATOM      7  C   LIG    1       -1.664  -2.332   0.620  0.00  0.00    +0.109 C 
ATOM      8  O   LIG    1       -3.751  -4.016   1.327  0.00  0.00    -0.271 OA
ENDROOT
BRANCH   5   9
ATOM      9  C   LIG    1       -0.520   1.442   0.772  0.00  0.00    -0.032 A 
ATOM     10  C   LIG    1       -0.467   2.592  -0.045  0.00  0.00    +0.004 A 
ATOM     11  C   LIG    1        0.063   3.794   0.428  0.00  0.00    +0.000 A 
ATOM     12  C   LIG    1        0.548   3.877   1.728  0.00  0.00    +0.000 A 
ATOM     13  C   LIG    1        0.502   2.759   2.554  0.00  0.00    +0.000 A 
ATOM     14  C   LIG    1       -0.026   1.552   2.083  0.00  0.00    +0.004 A 
ENDBRANCH   5   9
BRANCH   5  15
ATOM     15  C   LIG    1       -0.242  -0.235  -1.083  0.00  0.00    +0.243 C 
ATOM     16  N   LIG    1        1.156  -0.206  -0.902  0.00  0.00    -0.185 N 
ATOM     17  H   LIG    1        1.538   0.125  -0.021  0.00  0.00    +0.177 HD
ATOM     18  O   LIG    1       -0.754  -0.518  -2.156  0.00  0.00    -0.273 OA
BRANCH  16  19
ATOM     19  S   LIG    1        2.222  -0.250  -2.180  0.00  0.00    +0.074 S 
ATOM     20  O   LIG    1        1.922   0.837  -3.086  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1        2.363  -1.620  -2.618  0.00  0.00    -0.150 OA
BRANCH  19  22
ATOM     22  C   LIG    1        3.731   0.195  -1.339  0.00  0.00    +0.109 A 
ATOM     23  C   LIG    1        3.993   1.545  -1.076  0.00  0.00    +0.030 A 
ATOM     24  C   LIG    1        5.169   1.898  -0.412  0.00  0.00    +0.022 A 
ATOM     25  C   LIG    1        6.073   0.907  -0.025  0.00  0.00    +0.041 A 
ATOM     26 CL   LIG    1        7.519   1.347   0.796  0.00  0.00    -0.084 Cl
ATOM     27  C   LIG    1        5.814  -0.437  -0.299  0.00  0.00    +0.022 A 
ATOM     28  C   LIG    1        4.640  -0.799  -0.962  0.00  0.00    +0.030 A 
ENDBRANCH  19  22
ENDBRANCH  16  19
ENDBRANCH   5  15
BRANCH   1  30
ATOM     29  C   LIG    1       -5.537  -3.164  -1.304  0.00  0.00    +0.013 C 
ATOM     30  C   LIG    1       -5.335  -2.943   0.001  0.00  0.00    +0.060 C 
ENDBRANCH   1  30
TORSDOF 5