REMARK  Name = BDB001691
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.327  -0.309  -0.898  0.00  0.00    -0.231 NA
ATOM      2  C   LIG    1        0.531   0.966  -0.948  0.00  0.00    +0.146 C 
ENDROOT
BRANCH   1   6
ATOM      3  C   LIG    1       -3.354  -1.974   0.275  0.00  0.00    +0.059 A 
ATOM      4  C   LIG    1       -3.251  -1.304  -0.950  0.00  0.00    +0.017 A 
ATOM      5  C   LIG    1       -2.030  -0.748  -1.344  0.00  0.00    +0.028 A 
ATOM      6  C   LIG    1       -0.909  -0.837  -0.513  0.00  0.00    +0.066 A 
ATOM      7  C   LIG    1       -1.010  -1.532   0.695  0.00  0.00    +0.028 A 
ATOM      8  C   LIG    1       -2.226  -2.092   1.096  0.00  0.00    +0.017 A 
BRANCH   3  10
ATOM      9  O   LIG    1       -5.690  -2.486  -0.004  0.00  0.00    -0.245 OA
ATOM     10  C   LIG    1       -4.668  -2.548   0.654  0.00  0.00    +0.337 C 
BRANCH  10  11
ATOM     11  O   LIG    1       -4.641  -3.171   1.845  0.00  0.00    -0.477 OA
ATOM     12  H   LIG    1       -5.558  -3.499   1.958  0.00  0.00    +0.295 HD
ENDBRANCH  10  11
ENDBRANCH   3  10
ENDBRANCH   1   6
BRANCH   2  13
ATOM     13  C   LIG    1       -0.406   2.051  -0.568  0.00  0.00    +0.016 A 
ATOM     14  C   LIG    1       -0.923   2.114   0.729  0.00  0.00    +0.011 A 
ATOM     15  C   LIG    1       -1.787   3.153   1.079  0.00  0.00    +0.001 A 
ATOM     16  C   LIG    1       -2.125   4.127   0.138  0.00  0.00    +0.000 A 
ATOM     17  C   LIG    1       -1.602   4.069  -1.154  0.00  0.00    +0.001 A 
ATOM     18  C   LIG    1       -0.738   3.033  -1.510  0.00  0.00    +0.011 A 
ENDBRANCH   2  13
BRANCH   2  19
ATOM     19  N   LIG    1        1.766   1.466  -1.392  0.00  0.00    -0.199 N 
ATOM     20  H   LIG    1        1.984   2.456  -1.314  0.00  0.00    +0.175 HD
BRANCH  19  21
ATOM     21  S   LIG    1        3.061   0.586  -1.958  0.00  0.00    +0.073 S 
ATOM     22  O   LIG    1        4.144   1.541  -2.087  0.00  0.00    -0.150 OA
ATOM     23  O   LIG    1        2.643  -0.211  -3.090  0.00  0.00    -0.150 OA
BRANCH  21  24
ATOM     24  C   LIG    1        3.472  -0.484  -0.600  0.00  0.00    +0.109 A 
ATOM     25  C   LIG    1        4.202   0.026   0.479  0.00  0.00    +0.030 A 
ATOM     26  C   LIG    1        4.542  -0.818   1.539  0.00  0.00    +0.022 A 
ATOM     27  C   LIG    1        4.159  -2.160   1.508  0.00  0.00    +0.041 A 
ATOM     28 CL   LIG    1        4.572  -3.193   2.820  0.00  0.00    -0.084 Cl
ATOM     29  C   LIG    1        3.446  -2.671   0.423  0.00  0.00    +0.022 A 
ATOM     30  C   LIG    1        3.107  -1.833  -0.641  0.00  0.00    +0.030 A 
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   2  19
TORSDOF 7