REMARK  Name = BDB003577
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.067  -0.025  -0.353  0.00  0.00    +0.062 A 
ATOM      2  C   LIG    1       -0.985  -0.305  -1.365  0.00  0.00    +0.101 A 
ATOM      3  C   LIG    1       -2.090  -1.122  -1.090  0.00  0.00    +0.036 A 
ATOM      4  C   LIG    1       -2.315  -1.632   0.201  0.00  0.00    -0.014 A 
ATOM      5  C   LIG    1       -1.387  -1.323   1.210  0.00  0.00    +0.009 A 
ATOM      6  C   LIG    1       -0.274  -0.523   0.940  0.00  0.00    +0.015 A 
ENDROOT
BRANCH   4   7
ATOM      7  C   LIG    1       -3.497  -2.471   0.489  0.00  0.00    +0.003 A 
ATOM      8  C   LIG    1       -4.827  -2.017   0.265  0.00  0.00    +0.037 A 
ATOM      9  C   LIG    1       -5.894  -2.890   0.548  0.00  0.00    +0.024 A 
ATOM     10  C   LIG    1       -5.671  -4.180   1.032  0.00  0.00    +0.002 A 
ATOM     11  C   LIG    1       -4.373  -4.625   1.247  0.00  0.00    +0.001 A 
ATOM     12  C   LIG    1       -3.298  -3.779   0.979  0.00  0.00    +0.010 A 
BRANCH   8  13
ATOM     13  N   LIG    1       -5.057  -0.695  -0.196  0.00  0.00    -0.336 N 
ATOM     14  C   LIG    1       -6.108  -0.554  -1.204  0.00  0.00    +0.129 C 
ATOM     15  C   LIG    1       -5.167   0.240   0.927  0.00  0.00    +0.129 C 
ENDBRANCH   8  13
ENDBRANCH   4   7
BRANCH   1  18
ATOM     16  C   LIG    1        2.629  -1.084  -0.851  0.00  0.00    +0.132 C 
ATOM     17  N   LIG    1        2.357   0.331  -0.623  0.00  0.00    -0.300 N 
ATOM     18  C   LIG    1        1.079   0.875  -0.546  0.00  0.00    +0.248 C 
ATOM     19  O   LIG    1        0.826   2.076  -0.575  0.00  0.00    -0.270 OA
BRANCH  17  20
ATOM     20  C   LIG    1        3.475   1.252  -0.825  0.00  0.00    +0.111 C 
BRANCH  20  21
ATOM     21  C   LIG    1        3.905   1.966   0.473  0.00  0.00    +0.006 C 
ATOM     22  C   LIG    1        4.388   0.955   1.533  0.00  0.00    +0.005 C 
ATOM     23  C   LIG    1        5.299   1.611   2.562  0.00  0.00    +0.000 C 
ATOM     24  C   LIG    1        6.571   2.163   1.915  0.00  0.00    +0.000 C 
ATOM     25  C   LIG    1        6.381   2.571   0.453  0.00  0.00    +0.000 C 
ATOM     26  C   LIG    1        4.962   3.052   0.180  0.00  0.00    +0.005 C 
ENDBRANCH  20  21
ENDBRANCH  17  20
ENDBRANCH   1  18
BRANCH   2  27
ATOM     27  S   LIG    1       -0.753   0.279  -3.022  0.00  0.00    -0.005 S 
ATOM     28  O   LIG    1       -1.673  -0.463  -3.868  0.00  0.00    -0.170 OA
ATOM     29  O   LIG    1        0.665   0.240  -3.321  0.00  0.00    -0.170 OA
ATOM     30  C   LIG    1       -1.313   1.961  -3.006  0.00  0.00    +0.200 C 
ENDBRANCH   2  27
TORSDOF 6