REMARK  Name = BDB001716
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.021  -0.187  -0.490  0.00  0.00    -0.128 NA
ATOM      2  C   LIG    1        1.251  -0.333  -0.279  0.00  0.00    +0.095 C 
ATOM      3  C   LIG    1        2.077  -1.560  -0.108  0.00  0.00    +0.013 A 
ATOM      4  C   LIG    1        3.231  -1.483   0.682  0.00  0.00    +0.032 A 
ATOM      5  C   LIG    1        4.015  -2.621   0.926  0.00  0.00    +0.012 A 
ATOM      6  C   LIG    1        3.677  -3.836   0.338  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1        2.577  -3.906  -0.511  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1        3.698  -0.183   1.208  0.00  0.00    +0.200 C 
ATOM      9  O   LIG    1        4.558  -0.133   2.079  0.00  0.00    -0.286 OA
ATOM     10  C   LIG    1        3.123   1.035   0.571  0.00  0.00    +0.058 C 
ATOM     11  C   LIG    1        1.789  -2.772  -0.743  0.00  0.00    +0.011 A 
ATOM     12  C   LIG    1        1.993   0.949  -0.137  0.00  0.00    +0.048 C 
ENDROOT
BRANCH   1  13
ATOM     13  S   LIG    1       -1.125  -1.363  -0.482  0.00  0.00    +0.099 S 
ATOM     14  O   LIG    1       -1.189  -1.936  -1.814  0.00  0.00    -0.146 OA
ATOM     15  O   LIG    1       -0.929  -2.222   0.669  0.00  0.00    -0.146 OA
BRANCH  13  21
ATOM     16  C   LIG    1       -6.418   1.581   0.309  0.00  0.00    +0.044 C 
ATOM     17  C   LIG    1       -5.114   0.859   0.098  0.00  0.00    -0.047 A 
ATOM     18  C   LIG    1       -4.811   0.238  -1.126  0.00  0.00    -0.046 A 
ATOM     19  C   LIG    1       -5.774   0.267  -2.282  0.00  0.00    +0.044 C 
ATOM     20  C   LIG    1       -3.586  -0.429  -1.268  0.00  0.00    +0.033 A 
ATOM     21  C   LIG    1       -2.662  -0.477  -0.212  0.00  0.00    +0.116 A 
ATOM     22  C   LIG    1       -2.949   0.144   1.016  0.00  0.00    -0.023 A 
ATOM     23  C   LIG    1       -2.025   0.107   2.201  0.00  0.00    +0.046 C 
ATOM     24  C   LIG    1       -4.184   0.801   1.151  0.00  0.00    +0.009 A 
ENDBRANCH  13  21
ENDBRANCH   1  13
BRANCH  10  25
ATOM     25  S   LIG    1        3.880   2.572   0.847  0.00  0.00    -0.110 S 
BRANCH  25  26
ATOM     26  C   LIG    1        5.595   2.217   0.328  0.00  0.00    +0.194 C 
BRANCH  26  27
ATOM     27  C   LIG    1        6.433   3.478   0.274  0.00  0.00    +0.315 C 
ATOM     28  O   LIG    1        7.410   3.597  -0.455  0.00  0.00    -0.250 OA
BRANCH  27  29
ATOM     29  O   LIG    1        6.066   4.451   1.139  0.00  0.00    -0.480 OA
ATOM     30  H   LIG    1        5.255   4.204   1.631  0.00  0.00    +0.295 HD
ENDBRANCH  27  29
ENDBRANCH  26  27
ENDBRANCH  25  26
ENDBRANCH  10  25
TORSDOF 6