REMARK  Name = BDB002054
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.353  -1.955  -1.064  0.00  0.00    +0.238 A 
ATOM      2  N   LIG    1        1.361  -2.430   0.177  0.00  0.00    -0.111 NA
ATOM      3  N   LIG    1        0.123  -2.081   0.609  0.00  0.00    -0.097 N 
ATOM      4  C   LIG    1       -0.539  -1.337  -0.353  0.00  0.00    +0.238 A 
ATOM      5  N   LIG    1        0.227  -1.275  -1.418  0.00  0.00    -0.179 NA
ENDROOT
BRANCH   3   6
ATOM      6  S   LIG    1       -0.405  -2.127   2.233  0.00  0.00    +0.070 S 
ATOM      7  O   LIG    1       -1.857  -2.205   2.178  0.00  0.00    -0.152 OA
ATOM      8  O   LIG    1        0.370  -3.175   2.875  0.00  0.00    -0.152 OA
ATOM      9  C   LIG    1        0.057  -0.572   2.947  0.00  0.00    +0.223 C 
ENDBRANCH   3   6
BRANCH   1  10
ATOM     10  N   LIG    1        2.322  -2.040  -1.981  0.00  0.00    -0.308 N 
ATOM     11  H   LIG    1        2.236  -1.403  -2.763  0.00  0.00    +0.149 HD
BRANCH  10  12
ATOM     12  C   LIG    1        3.680  -2.374  -1.614  0.00  0.00    +0.139 C 
BRANCH  12  16
ATOM     13  C   LIG    1        5.805   1.162  -0.301  0.00  0.00    +0.120 A 
ATOM     14  C   LIG    1        5.647   0.895  -1.663  0.00  0.00    +0.046 A 
ATOM     15  C   LIG    1        4.966  -0.246  -2.093  0.00  0.00    +0.009 A 
ATOM     16  C   LIG    1        4.433  -1.145  -1.161  0.00  0.00    -0.030 A 
ATOM     17  C   LIG    1        4.585  -0.868   0.205  0.00  0.00    +0.009 A 
ATOM     18  C   LIG    1        5.269   0.275   0.633  0.00  0.00    +0.046 A 
BRANCH  13  20
ATOM     19  C   LIG    1        6.707   2.610   1.354  0.00  0.00    +0.277 C 
ATOM     20  O   LIG    1        6.492   2.310  -0.019  0.00  0.00    -0.495 OA
ENDBRANCH  13  20
ENDBRANCH  12  16
ENDBRANCH  10  12
ENDBRANCH   1  10
BRANCH   4  21
ATOM     21  N   LIG    1       -1.758  -0.762  -0.188  0.00  0.00    -0.308 N 
ATOM     22  H   LIG    1       -2.393  -1.154   0.517  0.00  0.00    +0.149 HD
BRANCH  21  23
ATOM     23  C   LIG    1       -2.450  -0.278  -1.371  0.00  0.00    +0.139 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -3.723   0.412  -0.943  0.00  0.00    -0.030 A 
ATOM     25  C   LIG    1       -4.932  -0.293  -0.876  0.00  0.00    +0.009 A 
ATOM     26  C   LIG    1       -6.106   0.341  -0.452  0.00  0.00    +0.046 A 
ATOM     27  C   LIG    1       -6.084   1.686  -0.083  0.00  0.00    +0.120 A 
ATOM     28  C   LIG    1       -4.878   2.388  -0.139  0.00  0.00    +0.046 A 
ATOM     29  C   LIG    1       -3.705   1.759  -0.560  0.00  0.00    +0.009 A 
BRANCH  27  30
ATOM     30  O   LIG    1       -7.154   2.421   0.348  0.00  0.00    -0.495 OA
ATOM     31  C   LIG    1       -8.405   1.750   0.426  0.00  0.00    +0.277 C 
ENDBRANCH  27  30
ENDBRANCH  23  24
ENDBRANCH  21  23
ENDBRANCH   4  21
TORSDOF 9