REMARK  Name = BDB002722
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.305   1.331  -0.207  0.00  0.00    +0.140 C 
ATOM      2  N   LIG    1        0.052   1.932  -1.531  0.00  0.00    -0.169 NA
ATOM      3  C   LIG    1       -0.668   1.412  -2.717  0.00  0.00    +0.115 C 
ATOM      4  C   LIG    1       -0.713  -0.112  -2.714  0.00  0.00    +0.052 C 
ATOM      5  C   LIG    1       -1.425  -0.586  -1.478  0.00  0.00    -0.037 A 
ATOM      6  C   LIG    1       -2.250  -1.723  -1.514  0.00  0.00    +0.053 A 
ATOM      7  C   LIG    1       -2.933  -2.154  -0.370  0.00  0.00    +0.162 A 
ATOM      8  C   LIG    1       -2.754  -1.442   0.826  0.00  0.00    +0.162 A 
ATOM      9  C   LIG    1       -1.938  -0.306   0.860  0.00  0.00    +0.055 A 
ATOM     10  C   LIG    1       -1.250   0.127  -0.283  0.00  0.00    -0.017 A 
ENDROOT
BRANCH   1  14
ATOM     11  C   LIG    1        3.228   0.244   2.101  0.00  0.00    +0.162 A 
ATOM     12  C   LIG    1        3.126  -0.129   0.749  0.00  0.00    +0.162 A 
ATOM     13  C   LIG    1        1.988   0.219   0.011  0.00  0.00    +0.055 A 
ATOM     14  C   LIG    1        0.949   0.966   0.591  0.00  0.00    -0.021 A 
ATOM     15  C   LIG    1        1.074   1.352   1.933  0.00  0.00    +0.009 A 
ATOM     16  C   LIG    1        2.199   0.991   2.682  0.00  0.00    +0.050 A 
BRANCH  11  18
ATOM     17  C   LIG    1        4.522   0.248   4.108  0.00  0.00    +0.277 C 
ATOM     18  O   LIG    1        4.365  -0.158   2.756  0.00  0.00    -0.491 OA
ENDBRANCH  11  18
BRANCH  12  19
ATOM     19  O   LIG    1        4.161  -0.870   0.231  0.00  0.00    -0.491 OA
ATOM     20  C   LIG    1        4.406  -0.696  -1.159  0.00  0.00    +0.277 C 
ENDBRANCH  12  19
ENDBRANCH   1  14
BRANCH   2  21
ATOM     21  S   LIG    1        0.415   3.585  -1.541  0.00  0.00    +0.030 S 
ATOM     22  O   LIG    1        0.951   3.909  -2.847  0.00  0.00    -0.158 OA
ATOM     23  O   LIG    1        1.138   3.918  -0.334  0.00  0.00    -0.158 OA
ATOM     24  C   LIG    1       -1.193   4.350  -1.426  0.00  0.00    +0.215 C 
ENDBRANCH   2  21
BRANCH   7  25
ATOM     25  O   LIG    1       -3.796  -3.216  -0.345  0.00  0.00    -0.491 OA
ATOM     26  C   LIG    1       -3.999  -3.939  -1.552  0.00  0.00    +0.277 C 
ENDBRANCH   7  25
BRANCH   8  27
ATOM     27  O   LIG    1       -3.370  -1.729   2.019  0.00  0.00    -0.491 OA
ATOM     28  C   LIG    1       -3.286  -3.099   2.404  0.00  0.00    +0.277 C 
ENDBRANCH   8  27
TORSDOF 6