REMARK  Name = BDB022126
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.050   1.621   0.389  0.00  0.00    +0.080 A 
ATOM      2  C   LIG    1        1.244   1.121   0.467  0.00  0.00    +0.086 A 
ATOM      3  N   LIG    1        1.951   1.669  -0.601  0.00  0.00    -0.199 N 
ATOM      4  N   LIG    1        1.148   2.500  -1.341  0.00  0.00    -0.171 NA
ATOM      5  C   LIG    1       -0.028   2.478  -0.723  0.00  0.00    +0.148 A 
ENDROOT
BRANCH   1  10
ATOM      6  N   LIG    1       -5.045   0.082  -0.237  0.00  0.00    -0.299 NA
ATOM      7  C   LIG    1       -3.750  -0.401  -0.760  0.00  0.00    +0.103 C 
ATOM      8  C   LIG    1       -2.610   0.630  -0.645  0.00  0.00    +0.123 C 
ATOM      9  N   LIG    1       -2.390   1.051   0.745  0.00  0.00    -0.295 N 
ATOM     10  C   LIG    1       -1.147   1.335   1.300  0.00  0.00    +0.250 C 
ATOM     11  O   LIG    1       -0.970   1.361   2.516  0.00  0.00    -0.270 OA
ATOM     12  C   LIG    1       -3.526   0.878   1.648  0.00  0.00    +0.123 C 
ATOM     13  C   LIG    1       -4.872   0.998   0.913  0.00  0.00    +0.103 C 
BRANCH   6  14
ATOM     14  C   LIG    1       -5.960  -1.022   0.086  0.00  0.00    +0.084 C 
BRANCH  14  16
ATOM     15  C   LIG    1       -7.034  -1.130  -2.227  0.00  0.00    +0.005 C 
ATOM     16  C   LIG    1       -6.344  -1.903  -1.112  0.00  0.00    +0.012 C 
ENDBRANCH  14  16
ENDBRANCH   6  14
ENDBRANCH   1  10
BRANCH   3  17
ATOM     17  C   LIG    1        3.337   1.476  -0.979  0.00  0.00    +0.252 A 
ATOM     18  N   LIG    1        4.139   0.746  -0.179  0.00  0.00    -0.210 NA
ATOM     19  C   LIG    1        5.423   0.594  -0.563  0.00  0.00    +0.083 A 
ATOM     20  C   LIG    1        5.931   1.142  -1.720  0.00  0.00    +0.049 A 
ATOM     21  C   LIG    1        5.049   1.881  -2.466  0.00  0.00    +0.117 A 
ATOM     22  N   LIG    1        3.765   2.064  -2.121  0.00  0.00    -0.219 NA
BRANCH  19  23
ATOM     23  C   LIG    1        6.261  -0.220   0.324  0.00  0.00    +0.038 A 
ATOM     24  S   LIG    1        6.166  -0.016   2.029  0.00  0.00    -0.095 S 
ATOM     25  C   LIG    1        7.362  -1.204   2.311  0.00  0.00    +0.046 A 
ATOM     26  C   LIG    1        7.836  -1.747   1.139  0.00  0.00    +0.008 A 
ATOM     27  C   LIG    1        7.205  -1.177  -0.005  0.00  0.00    +0.017 A 
ENDBRANCH  19  23
ENDBRANCH   3  17
BRANCH   2  28
ATOM     28  C   LIG    1        1.806   0.141   1.427  0.00  0.00    +0.215 C 
BRANCH  28  29
ATOM     29  O   LIG    1        1.798  -1.109   0.742  0.00  0.00    -0.377 OA
ATOM     30  C   LIG    1        2.408  -2.128   1.521  0.00  0.00    +0.194 C 
ENDBRANCH  28  29
ENDBRANCH   2  28
TORSDOF 7