REMARK  Name = BDB052817
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.835   0.495   0.685  0.00  0.00    +0.041 A 
ATOM      2  N   LIG    1       -1.222   1.777   0.301  0.00  0.00    -0.312 N 
ATOM      3  C   LIG    1       -0.078   2.578   0.200  0.00  0.00    +0.058 A 
ATOM      4  C   LIG    1        1.021   1.809   0.590  0.00  0.00    +0.013 A 
ATOM      5  C   LIG    1        2.302   2.408   0.629  0.00  0.00    +0.014 A 
ATOM      6  C   LIG    1        2.466   3.739   0.235  0.00  0.00    +0.046 A 
ATOM      7  C   LIG    1        1.370   4.465  -0.200  0.00  0.00    +0.119 A 
ATOM      8  C   LIG    1        0.092   3.909  -0.235  0.00  0.00    +0.072 A 
ATOM      9  C   LIG    1        0.546   0.499   0.878  0.00  0.00    +0.066 A 
ENDROOT
BRANCH   9  10
ATOM     10  C   LIG    1        1.321  -0.639   1.370  0.00  0.00    +0.249 C 
ATOM     11  N   LIG    1        2.387  -1.079   0.581  0.00  0.00    -0.295 N 
ATOM     12  C   LIG    1        2.400  -0.930  -0.880  0.00  0.00    +0.123 C 
ATOM     13  C   LIG    1        3.823  -1.032  -1.454  0.00  0.00    +0.100 C 
ATOM     14  N   LIG    1        4.522  -2.255  -1.027  0.00  0.00    -0.313 NA
ATOM     15  H   LIG    1        5.482  -2.233  -1.369  0.00  0.00    +0.122 HD
ATOM     16  C   LIG    1        4.533  -2.335   0.443  0.00  0.00    +0.100 C 
ATOM     17  C   LIG    1        3.129  -2.243   1.064  0.00  0.00    +0.123 C 
ATOM     18  O   LIG    1        1.046  -1.153   2.452  0.00  0.00    -0.270 OA
ENDBRANCH   9  10
BRANCH   2  19
ATOM     19  C   LIG    1       -2.553   2.241   0.074  0.00  0.00    +0.047 A 
ATOM     20  C   LIG    1       -2.964   3.460   0.633  0.00  0.00    +0.026 A 
ATOM     21  C   LIG    1       -4.261   3.928   0.418  0.00  0.00    +0.002 A 
ATOM     22  C   LIG    1       -5.152   3.188  -0.357  0.00  0.00    +0.000 A 
ATOM     23  C   LIG    1       -4.747   1.978  -0.918  0.00  0.00    +0.002 A 
ATOM     24  C   LIG    1       -3.450   1.503  -0.705  0.00  0.00    +0.026 A 
ENDBRANCH   2  19
BRANCH   7  25
ATOM     25  O   LIG    1        1.499   5.760  -0.612  0.00  0.00    -0.507 OA
ATOM     26  H   LIG    1        2.428   6.026  -0.515  0.00  0.00    +0.292 HD
ENDBRANCH   7  25
BRANCH   1  27
ATOM     27  C   LIG    1       -1.771  -0.652   0.976  0.00  0.00    +0.090 C 
BRANCH  27  30
ATOM     28  C   LIG    1       -1.912  -3.457   2.059  0.00  0.00    +0.047 C 
ATOM     29  C   LIG    1       -1.648  -3.185   0.604  0.00  0.00    -0.012 A 
ATOM     30  C   LIG    1       -1.560  -1.872   0.086  0.00  0.00    -0.036 A 
ATOM     31  C   LIG    1       -1.322  -1.710  -1.295  0.00  0.00    +0.004 A 
ATOM     32  C   LIG    1       -1.142  -2.808  -2.138  0.00  0.00    +0.003 A 
ATOM     33  C   LIG    1       -1.203  -4.094  -1.617  0.00  0.00    +0.038 A 
ATOM     34  C   LIG    1       -1.453  -4.272  -0.261  0.00  0.00    +0.127 A 
ATOM     35  F   LIG    1       -1.511  -5.525   0.212  0.00  0.00    -0.205 F 
ENDBRANCH  27  30
ENDBRANCH   1  27
TORSDOF 5