REMARK  Name = BDB023300
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.805   1.049   1.427  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1        0.016   0.590   1.812  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.776   1.505   0.109  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.714   2.067  -0.434  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.484   1.216  -0.539  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.468   0.561   0.162  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.533   0.419  -0.675  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        2.248   0.971  -1.915  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        3.241   0.902  -2.899  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        4.468   0.296  -2.612  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        4.736  -0.244  -1.346  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        3.026   1.411  -4.120  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        3.744  -0.194  -0.350  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        0.929   1.483  -1.821  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        5.977  -0.864  -1.080  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1        6.608  -1.034   0.199  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1        7.892  -1.357  -0.572  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1        7.230  -0.619  -1.740  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -2.032   1.279   2.507  0.00  0.00    +0.075 S 
ATOM     20  O   LIG    1       -1.554   0.680   3.739  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -2.429   2.667   2.501  0.00  0.00    -0.150 OA
BRANCH  19  29
ATOM     22  C   LIG    1       -6.325  -2.675   0.747  0.00  0.00    +0.044 C 
ATOM     23  C   LIG    1       -5.296  -1.638   1.125  0.00  0.00    -0.041 A 
ATOM     24  C   LIG    1       -5.421  -0.276   0.733  0.00  0.00    +0.005 A 
ATOM     25  C   LIG    1       -4.435   0.680   1.104  0.00  0.00    +0.012 A 
ATOM     26  C   LIG    1       -4.640   2.006   0.651  0.00  0.00    +0.030 A 
ATOM     27  C   LIG    1       -5.756   2.336  -0.103  0.00  0.00    +0.111 A 
ATOM     28  N   LIG    1       -6.701   1.453  -0.452  0.00  0.00    -0.263 NA
ATOM     29  C   LIG    1       -3.332   0.220   1.883  0.00  0.00    +0.116 A 
ATOM     30  C   LIG    1       -3.230  -1.128   2.266  0.00  0.00    +0.030 A 
ATOM     31  C   LIG    1       -6.508   0.184  -0.030  0.00  0.00    +0.119 A 
ATOM     32  C   LIG    1       -4.198  -2.047   1.887  0.00  0.00    +0.006 A 
ENDBRANCH  19  29
ENDBRANCH   1  19
TORSDOF 4