REMARK  Name = BDB048926
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.440   1.739  -1.436  0.00  0.00    -0.282 N 
ATOM      2  C   LIG    1       -2.070   0.614  -0.891  0.00  0.00    +0.307 C 
ATOM      3  N   LIG    1       -3.442   0.710  -0.819  0.00  0.00    -0.269 N 
ATOM      4  H   LIG    1       -3.812   1.646  -0.816  0.00  0.00    +0.156 HD
ATOM      5  O   LIG    1       -1.428  -0.357  -0.501  0.00  0.00    -0.252 OA
ENDROOT
BRANCH   1   6
ATOM      6  C   LIG    1        0.030   1.824  -1.408  0.00  0.00    +0.086 C 
ATOM      7  C   LIG    1        0.678   1.756  -0.002  0.00  0.00    +0.058 C 
ATOM      8  C   LIG    1        2.068   1.311  -0.349  0.00  0.00    -0.041 A 
ATOM      9  C   LIG    1        2.117   0.761  -1.635  0.00  0.00    -0.042 A 
ATOM     10  C   LIG    1        3.298   0.257  -2.150  0.00  0.00    +0.005 A 
ATOM     11  C   LIG    1        4.446   0.315  -1.355  0.00  0.00    +0.015 A 
ATOM     12  C   LIG    1        4.398   0.847  -0.053  0.00  0.00    +0.009 A 
ATOM     13  C   LIG    1        3.199   1.364   0.450  0.00  0.00    +0.018 A 
ATOM     14  C   LIG    1        0.765   0.781  -2.284  0.00  0.00    +0.058 C 
BRANCH  12  15
ATOM     15  S   LIG    1        5.886   0.919   0.926  0.00  0.00    -0.108 S 
BRANCH  15  16
ATOM     16  C   LIG    1        5.788  -0.657   1.919  0.00  0.00    +0.112 C 
ATOM     17  C   LIG    1        5.753  -1.886   1.000  0.00  0.00    +0.034 C 
ATOM     18  C   LIG    1        4.571  -0.669   2.852  0.00  0.00    +0.034 C 
BRANCH  16  19
ATOM     19  C   LIG    1        7.078  -0.711   2.751  0.00  0.00    +0.321 C 
ATOM     20  O   LIG    1        8.072  -1.383   2.518  0.00  0.00    -0.249 OA
BRANCH  19  21
ATOM     21  O   LIG    1        7.077   0.107   3.827  0.00  0.00    -0.480 OA
ATOM     22  H   LIG    1        7.975  -0.002   4.204  0.00  0.00    +0.295 HD
ENDBRANCH  19  21
ENDBRANCH  16  19
ENDBRANCH  15  16
ENDBRANCH  12  15
ENDBRANCH   1   6
BRANCH   3  23
ATOM     23  C   LIG    1       -4.356  -0.306  -0.470  0.00  0.00    +0.035 A 
ATOM     24  C   LIG    1       -5.680   0.073  -0.232  0.00  0.00    +0.027 A 
ATOM     25  C   LIG    1       -6.643  -0.884   0.106  0.00  0.00    +0.048 A 
ATOM     26  C   LIG    1       -6.304  -2.235   0.206  0.00  0.00    +0.130 A 
ATOM     27  C   LIG    1       -4.987  -2.617  -0.042  0.00  0.00    +0.048 A 
ATOM     28  C   LIG    1       -4.021  -1.658  -0.381  0.00  0.00    +0.027 A 
BRANCH  26  29
ATOM     29  O   LIG    1       -7.341  -3.055   0.544  0.00  0.00    -0.406 OA
BRANCH  29  30
ATOM     30  C   LIG    1       -7.070  -4.439   0.685  0.00  0.00    +0.575 C 
ATOM     31  F   LIG    1       -8.215  -5.069   1.030  0.00  0.00    -0.133 F 
ATOM     32  F   LIG    1       -6.633  -4.971  -0.476  0.00  0.00    -0.133 F 
ATOM     33  F   LIG    1       -6.161  -4.662   1.658  0.00  0.00    -0.133 F 
ENDBRANCH  29  30
ENDBRANCH  26  29
ENDBRANCH   3  23
BRANCH   1  35
ATOM     34  C   LIG    1       -2.382   4.021  -1.311  0.00  0.00    +0.024 C 
ATOM     35  C   LIG    1       -2.134   2.797  -2.178  0.00  0.00    +0.106 C 
ENDBRANCH   1  35
TORSDOF 9