REMARK  Name = BDB061016
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        3.766  -0.057   0.644  0.00  0.00    +0.257 C 
ATOM      2  N   LIG    1        2.655  -0.367  -0.141  0.00  0.00    -0.296 N 
ATOM      3  C   LIG    1        2.243  -1.729  -0.499  0.00  0.00    +0.123 C 
ATOM      4  C   LIG    1        1.105  -2.207   0.430  0.00  0.00    +0.104 C 
ATOM      5  N   LIG    1       -0.060  -1.294   0.483  0.00  0.00    -0.292 NA
ATOM      6  C   LIG    1        0.400   0.085   0.776  0.00  0.00    +0.104 C 
ATOM      7  C   LIG    1        1.539   0.583  -0.141  0.00  0.00    +0.123 C 
ATOM      8  O   LIG    1        3.837   1.013   1.253  0.00  0.00    -0.272 OA
ENDROOT
BRANCH   1  17
ATOM      9  O   LIG    1        7.442   0.674   2.517  0.00  0.00    -0.245 OA
ATOM     10  C   LIG    1        6.779   0.245   1.583  0.00  0.00    +0.340 C 
ATOM     11  C   LIG    1        6.974   0.750   0.197  0.00  0.00    +0.062 A 
ATOM     12  C   LIG    1        6.443   0.051  -0.896  0.00  0.00    -0.029 A 
ATOM     13  C   LIG    1        6.690   0.508  -2.196  0.00  0.00    +0.004 A 
ATOM     14  C   LIG    1        7.442   1.666  -2.398  0.00  0.00    +0.000 A 
ATOM     15  C   LIG    1        7.961   2.366  -1.309  0.00  0.00    +0.001 A 
ATOM     16  C   LIG    1        5.650  -1.198  -0.641  0.00  0.00    +0.090 C 
ATOM     17  C   LIG    1        4.935  -1.071   0.701  0.00  0.00    +0.266 C 
ATOM     18  C   LIG    1        7.732   1.907  -0.011  0.00  0.00    +0.015 A 
ATOM     19  O   LIG    1        5.884  -0.766   1.740  0.00  0.00    -0.448 OA
ENDBRANCH   1  17
BRANCH   5  20
ATOM     20  C   LIG    1       -0.886  -1.402  -0.734  0.00  0.00    +0.158 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -2.309  -0.925  -0.450  0.00  0.00    +0.125 A 
ATOM     22  N   LIG    1       -2.587   0.375  -0.825  0.00  0.00    -0.309 N 
ATOM     23  H   LIG    1       -1.882   0.964  -1.238  0.00  0.00    +0.170 HD
ATOM     24  C   LIG    1       -3.811   0.976  -0.635  0.00  0.00    +0.260 A 
ATOM     25  O   LIG    1       -4.013   2.137  -0.975  0.00  0.00    -0.267 OA
ATOM     26  C   LIG    1       -4.797   0.114  -0.021  0.00  0.00    +0.075 A 
ATOM     27  C   LIG    1       -4.406  -1.173   0.294  0.00  0.00    +0.116 A 
ATOM     28  S   LIG    1       -5.681  -2.067   0.994  0.00  0.00    -0.073 S 
ATOM     29  C   LIG    1       -6.750  -0.748   0.879  0.00  0.00    -0.004 A 
ATOM     30  C   LIG    1       -8.163  -0.828   1.367  0.00  0.00    +0.043 C 
ATOM     31  C   LIG    1       -8.989   0.344   0.814  0.00  0.00    +0.005 C 
ATOM     32  C   LIG    1       -8.230   1.674   0.924  0.00  0.00    +0.005 C 
ATOM     33  C   LIG    1       -6.919   1.653   0.122  0.00  0.00    +0.037 C 
ATOM     34  C   LIG    1       -6.160   0.375   0.328  0.00  0.00    -0.023 A 
ATOM     35  N   LIG    1       -3.179  -1.722   0.095  0.00  0.00    -0.225 NA
ENDBRANCH  20  21
ENDBRANCH   5  20
TORSDOF 3