REMARK  Name = BDB015618
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.896   0.195   1.334  0.00  0.00    +0.145 A 
ATOM      2  N   LIG    1        1.501   1.318   1.938  0.00  0.00    -0.178 NA
ATOM      3  C   LIG    1        0.307   1.787   1.559  0.00  0.00    +0.326 A 
ATOM      4  N   LIG    1       -0.465   1.257   0.596  0.00  0.00    -0.194 NA
ATOM      5  C   LIG    1       -0.015   0.137   0.002  0.00  0.00    +0.081 A 
ATOM      6  C   LIG    1        1.204  -0.423   0.322  0.00  0.00    +0.073 A 
ENDROOT
BRANCH   5   7
ATOM      7  C   LIG    1       -0.893  -0.422  -1.056  0.00  0.00    +0.017 A 
ATOM      8  C   LIG    1       -1.048  -1.754  -1.174  0.00  0.00    +0.098 A 
ATOM      9  N   LIG    1       -1.866  -2.321  -2.140  0.00  0.00    -0.317 N 
ATOM     10  C   LIG    1       -1.968  -3.771  -2.193  0.00  0.00    +0.152 C 
ATOM     11  C   LIG    1       -2.596  -1.556  -3.050  0.00  0.00    +0.254 A 
ATOM     12  O   LIG    1       -3.319  -2.027  -3.925  0.00  0.00    -0.267 OA
ATOM     13  C   LIG    1       -2.463  -0.071  -2.907  0.00  0.00    +0.015 A 
ATOM     14  C   LIG    1       -3.264   0.773  -3.845  0.00  0.00    +0.049 C 
ATOM     15  C   LIG    1       -1.656   0.428  -1.957  0.00  0.00    +0.020 A 
ENDBRANCH   5   7
BRANCH   1  16
ATOM     16  N   LIG    1        3.195  -0.164   1.750  0.00  0.00    -0.198 N 
ATOM     17  H   LIG    1        3.519   0.429   2.515  0.00  0.00    +0.175 HD
BRANCH  16  18
ATOM     18  S   LIG    1        3.589  -1.780   2.000  0.00  0.00    +0.109 S 
ATOM     19  O   LIG    1        4.464  -1.777   3.158  0.00  0.00    -0.149 OA
ATOM     20  O   LIG    1        2.369  -2.565   2.018  0.00  0.00    -0.149 OA
BRANCH  18  21
ATOM     21  C   LIG    1        4.588  -2.191   0.502  0.00  0.00    +0.379 C 
ATOM     22  F   LIG    1        3.796  -2.277  -0.611  0.00  0.00    -0.179 F 
ATOM     23  F   LIG    1        5.485  -1.191   0.233  0.00  0.00    -0.179 F 
BRANCH  21  25
ATOM     24  C   LIG    1        4.494  -4.726   0.800  0.00  0.00    +0.012 C 
ATOM     25  C   LIG    1        5.368  -3.490   0.665  0.00  0.00    +0.099 C 
ENDBRANCH  21  25
ENDBRANCH  18  21
ENDBRANCH  16  18
ENDBRANCH   1  16
BRANCH   3  26
ATOM     26  O   LIG    1       -0.080   2.971   2.174  0.00  0.00    -0.420 OA
BRANCH  26  27
ATOM     27  C   LIG    1       -1.417   3.284   2.089  0.00  0.00    +0.170 A 
ATOM     28  C   LIG    1       -2.369   2.509   2.756  0.00  0.00    +0.166 A 
ATOM     29  F   LIG    1       -1.992   1.439   3.471  0.00  0.00    -0.202 F 
ATOM     30  C   LIG    1       -3.719   2.838   2.699  0.00  0.00    +0.042 A 
ATOM     31  C   LIG    1       -4.121   3.961   1.978  0.00  0.00    +0.003 A 
ATOM     32  C   LIG    1       -3.171   4.754   1.326  0.00  0.00    +0.007 A 
ATOM     33  C   LIG    1       -1.806   4.431   1.383  0.00  0.00    -0.005 A 
ATOM     34  C   LIG    1       -0.794   5.285   0.677  0.00  0.00    +0.047 C 
ENDBRANCH  26  27
ENDBRANCH   3  26
TORSDOF 7