REMARK  Name = BDB053918
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.289   1.365  -1.736  0.00  0.00    +0.007 C 
ATOM      2  C   LIG    1       -2.248   0.945  -0.594  0.00  0.00    +0.108 C 
ATOM      3  N   LIG    1       -3.109  -0.186  -0.980  0.00  0.00    -0.330 N 
ATOM      4  C   LIG    1       -2.433  -1.240  -1.745  0.00  0.00    +0.105 C 
ATOM      5  C   LIG    1       -1.981  -0.681  -3.096  0.00  0.00    +0.019 C 
ATOM      6  C   LIG    1       -1.786   0.835  -3.089  0.00  0.00    +0.006 C 
ENDROOT
BRANCH   3   7
ATOM      7  C   LIG    1       -4.140  -0.584  -0.122  0.00  0.00    +0.030 A 
ATOM      8  C   LIG    1       -4.246  -0.140   1.206  0.00  0.00    +0.038 A 
ATOM      9  C   LIG    1       -5.304  -0.543   2.039  0.00  0.00    +0.061 A 
ATOM     10  C   LIG    1       -6.293  -1.396   1.549  0.00  0.00    +0.015 A 
ATOM     11  C   LIG    1       -6.226  -1.832   0.230  0.00  0.00    +0.003 A 
ATOM     12  C   LIG    1       -5.167  -1.424  -0.588  0.00  0.00    +0.023 A 
BRANCH   9  13
ATOM     13  C   LIG    1       -5.326  -0.035   3.432  0.00  0.00    +0.337 C 
ATOM     14  O   LIG    1       -4.504   0.710   3.935  0.00  0.00    -0.245 OA
BRANCH  13  15
ATOM     15  O   LIG    1       -6.380  -0.484   4.137  0.00  0.00    -0.477 OA
ATOM     16  H   LIG    1       -6.264  -0.073   5.019  0.00  0.00    +0.295 HD
ENDBRANCH  13  15
ENDBRANCH   9  13
ENDBRANCH   3   7
BRANCH   1  17
ATOM     17  C   LIG    1        0.173   0.938  -1.478  0.00  0.00    +0.010 C 
BRANCH  17  18
ATOM     18  C   LIG    1        0.842   1.750  -0.360  0.00  0.00    +0.044 C 
BRANCH  18  21
ATOM     19  C   LIG    1        3.520   2.855  -1.798  0.00  0.00    +0.066 C 
ATOM     20  C   LIG    1        3.418   1.791  -0.765  0.00  0.00    +0.049 A 
ATOM     21  C   LIG    1        2.265   1.328  -0.157  0.00  0.00    +0.013 A 
ATOM     22  S   LIG    1        2.663   0.099   0.968  0.00  0.00    -0.072 S 
ATOM     23  C   LIG    1        4.333   0.258   0.576  0.00  0.00    +0.109 A 
ATOM     24  N   LIG    1        4.583   1.173  -0.342  0.00  0.00    -0.244 NA
BRANCH  23  25
ATOM     25  C   LIG    1        5.379  -0.568   1.216  0.00  0.00    +0.007 A 
ATOM     26  C   LIG    1        6.714  -0.408   0.800  0.00  0.00    +0.012 A 
ATOM     27  C   LIG    1        7.750  -1.159   1.366  0.00  0.00    +0.020 A 
ATOM     28  C   LIG    1        7.463  -2.086   2.363  0.00  0.00    +0.041 A 
ATOM     29 CL   LIG    1        8.731  -3.013   3.063  0.00  0.00    -0.084 Cl
ATOM     30  C   LIG    1        6.153  -2.265   2.795  0.00  0.00    +0.020 A 
ATOM     31  C   LIG    1        5.118  -1.511   2.226  0.00  0.00    +0.012 A 
ENDBRANCH  23  25
ENDBRANCH  18  21
ENDBRANCH  17  18
ENDBRANCH   1  17
TORSDOF 7