REMARK  Name = BDB053916
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.888  -0.609   0.772  0.00  0.00    +0.136 C 
ATOM      2  C   LIG    1       -1.873   0.527   0.443  0.00  0.00    +0.136 C 
ATOM      3  N   LIG    1       -3.243   0.186   0.863  0.00  0.00    -0.327 N 
ATOM      4  C   LIG    1       -3.402  -0.725   2.000  0.00  0.00    +0.105 C 
ATOM      5  C   LIG    1       -2.216  -0.601   2.954  0.00  0.00    +0.021 C 
ATOM      6  C   LIG    1       -0.884  -0.912   2.276  0.00  0.00    +0.035 C 
ENDROOT
BRANCH   3   7
ATOM      7  C   LIG    1       -4.339   0.674   0.166  0.00  0.00    +0.031 A 
ATOM      8  C   LIG    1       -5.589   0.038   0.212  0.00  0.00    +0.038 A 
ATOM      9  C   LIG    1       -6.695   0.538  -0.495  0.00  0.00    +0.061 A 
ATOM     10  C   LIG    1       -6.574   1.672  -1.294  0.00  0.00    +0.015 A 
ATOM     11  C   LIG    1       -5.350   2.326  -1.353  0.00  0.00    +0.003 A 
ATOM     12  C   LIG    1       -4.257   1.833  -0.628  0.00  0.00    +0.023 A 
BRANCH   9  13
ATOM     13  C   LIG    1       -8.005  -0.144  -0.430  0.00  0.00    +0.337 C 
ATOM     14  O   LIG    1       -8.704  -0.350  -1.405  0.00  0.00    -0.245 OA
BRANCH  13  15
ATOM     15  O   LIG    1       -8.356  -0.469   0.833  0.00  0.00    -0.477 OA
ATOM     16  H   LIG    1       -7.778  -0.084   1.518  0.00  0.00    +0.295 HD
ENDBRANCH  13  15
ENDBRANCH   9  13
ENDBRANCH   3   7
BRANCH   1  17
ATOM     17  O   LIG    1        0.418  -0.230   0.325  0.00  0.00    -0.370 OA
BRANCH  17  18
ATOM     18  C   LIG    1        1.320  -1.330   0.222  0.00  0.00    +0.204 C 
BRANCH  18  21
ATOM     19  C   LIG    1        1.881   0.004  -2.653  0.00  0.00    +0.066 C 
ATOM     20  C   LIG    1        2.856  -0.216  -1.553  0.00  0.00    +0.051 A 
ATOM     21  C   LIG    1        2.596  -0.782  -0.318  0.00  0.00    +0.038 A 
ATOM     22  S   LIG    1        4.030  -0.800   0.617  0.00  0.00    -0.070 S 
ATOM     23  C   LIG    1        4.900  -0.060  -0.673  0.00  0.00    +0.109 A 
ATOM     24  N   LIG    1        4.169   0.179  -1.746  0.00  0.00    -0.244 NA
BRANCH  23  25
ATOM     25  C   LIG    1        6.341   0.260  -0.575  0.00  0.00    +0.007 A 
ATOM     26  C   LIG    1        7.108   0.059   0.586  0.00  0.00    +0.012 A 
ATOM     27  C   LIG    1        8.470   0.383   0.617  0.00  0.00    +0.020 A 
ATOM     28  C   LIG    1        9.085   0.914  -0.513  0.00  0.00    +0.041 A 
ATOM     29 CL   LIG    1       10.758   1.311  -0.471  0.00  0.00    -0.084 Cl
ATOM     30  C   LIG    1        8.351   1.125  -1.674  0.00  0.00    +0.020 A 
ATOM     31  C   LIG    1        6.990   0.801  -1.702  0.00  0.00    +0.012 A 
ENDBRANCH  23  25
ENDBRANCH  18  21
ENDBRANCH  17  18
ENDBRANCH   1  17
TORSDOF 7