REMARK  Name = BDB002454
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.516   0.041   0.761  0.00  0.00    +0.161 C 
ATOM      2  C   LIG    1       -0.787  -0.189  -0.028  0.00  0.00    +0.131 C 
ATOM      3  N   LIG    1       -1.566   1.036   0.073  0.00  0.00    -0.285 N 
ATOM      4  C   LIG    1       -1.081   1.902   1.019  0.00  0.00    +0.283 C 
ATOM      5  O   LIG    1       -1.526   2.966   1.384  0.00  0.00    -0.267 OA
ATOM      6  C   LIG    1        0.184   1.254   1.565  0.00  0.00    +0.230 C 
ATOM      7  O   LIG    1        0.826   1.681   2.506  0.00  0.00    -0.286 OA
ENDROOT
BRANCH   2   8
ATOM      8  C   LIG    1       -1.588  -1.331   0.561  0.00  0.00    +0.011 A 
ATOM      9  S   LIG    1       -1.927  -2.708  -0.408  0.00  0.00    -0.100 S 
ATOM     10  C   LIG    1       -2.786  -3.472   0.855  0.00  0.00    +0.045 A 
ATOM     11  C   LIG    1       -2.816  -2.705   1.997  0.00  0.00    +0.008 A 
ATOM     12  C   LIG    1       -2.123  -1.471   1.831  0.00  0.00    +0.013 A 
ENDBRANCH   2   8
BRANCH   1  13
ATOM     13  C   LIG    1        1.685   0.316  -0.153  0.00  0.00    +0.179 C 
ATOM     14  O   LIG    1        1.499   0.782  -1.277  0.00  0.00    -0.291 OA
BRANCH  13  20
ATOM     15  C   LIG    1        4.333  -0.023  -1.918  0.00  0.00    +0.066 C 
ATOM     16  C   LIG    1        4.197  -0.056  -0.436  0.00  0.00    +0.052 A 
ATOM     17  N   LIG    1        5.249  -0.247   0.461  0.00  0.00    -0.236 N 
ATOM     18  N   LIG    1        4.767  -0.504   1.708  0.00  0.00    -0.174 NA
ATOM     19  C   LIG    1        3.467  -0.242   1.638  0.00  0.00    +0.146 A 
ATOM     20  C   LIG    1        3.036   0.033   0.329  0.00  0.00    +0.059 A 
BRANCH  17  21
ATOM     21  C   LIG    1        6.665  -0.215   0.264  0.00  0.00    +0.066 A 
ATOM     22  C   LIG    1        7.499  -0.772   1.250  0.00  0.00    +0.028 A 
ATOM     23  C   LIG    1        8.888  -0.758   1.099  0.00  0.00    +0.002 A 
ATOM     24  C   LIG    1        9.460  -0.175  -0.027  0.00  0.00    +0.000 A 
ATOM     25  C   LIG    1        8.646   0.404  -0.997  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1        7.253   0.391  -0.852  0.00  0.00    +0.028 A 
ENDBRANCH  17  21
ENDBRANCH  13  20
ENDBRANCH   1  13
BRANCH   3  27
ATOM     27  C   LIG    1       -2.738   1.302  -0.753  0.00  0.00    +0.124 C 
BRANCH  27  28
ATOM     28  C   LIG    1       -4.064   1.183   0.025  0.00  0.00    +0.103 C 
BRANCH  28  29
ATOM     29  N   LIG    1       -5.245   1.264  -0.850  0.00  0.00    -0.297 NA
ATOM     30  C   LIG    1       -5.487   0.013  -1.605  0.00  0.00    +0.112 C 
ATOM     31  C   LIG    1       -6.592  -0.869  -1.002  0.00  0.00    +0.175 C 
ATOM     32  O   LIG    1       -7.860  -0.207  -0.917  0.00  0.00    -0.377 OA
ATOM     33  C   LIG    1       -7.742   1.216  -0.768  0.00  0.00    +0.175 C 
ATOM     34  C   LIG    1       -6.444   1.629  -0.061  0.00  0.00    +0.112 C 
ENDBRANCH  28  29
ENDBRANCH  27  28
ENDBRANCH   3  27
TORSDOF 7