REMARK  Name = BDB053938
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.020  -0.565  -1.127  0.00  0.00    +0.253 C 
ATOM      2  N   LIG    1       -1.013   0.305  -0.743  0.00  0.00    -0.311 N 
ATOM      3  H   LIG    1       -1.307   1.168  -0.305  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1       -1.829  -1.420  -1.989  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1   7
ATOM      5  C   LIG    1       -2.667   0.428   1.917  0.00  0.00    +0.067 C 
ATOM      6  C   LIG    1       -3.602   0.089   0.810  0.00  0.00    +0.058 A 
ATOM      7  C   LIG    1       -3.293  -0.353  -0.466  0.00  0.00    +0.097 A 
ATOM      8  S   LIG    1       -4.742  -0.709  -1.311  0.00  0.00    -0.062 S 
ATOM      9  C   LIG    1       -5.679  -0.200   0.038  0.00  0.00    +0.109 A 
ATOM     10  N   LIG    1       -4.960   0.198   1.071  0.00  0.00    -0.243 NA
BRANCH   9  11
ATOM     11  C   LIG    1       -7.158  -0.209   0.024  0.00  0.00    +0.007 A 
ATOM     12  C   LIG    1       -7.848   0.280   1.150  0.00  0.00    +0.012 A 
ATOM     13  C   LIG    1       -9.246   0.297   1.199  0.00  0.00    +0.020 A 
ATOM     14  C   LIG    1       -9.978  -0.177   0.117  0.00  0.00    +0.041 A 
ATOM     15 CL   LIG    1      -11.697  -0.158   0.170  0.00  0.00    -0.084 Cl
ATOM     16  C   LIG    1       -9.325  -0.668  -1.009  0.00  0.00    +0.020 A 
ATOM     17  C   LIG    1       -7.924  -0.685  -1.055  0.00  0.00    +0.012 A 
ENDBRANCH   9  11
ENDBRANCH   1   7
BRANCH   2  18
ATOM     18  C   LIG    1        0.259   0.315  -1.440  0.00  0.00    +0.108 C 
BRANCH  18  19
ATOM     19  C   LIG    1        1.349   1.033  -0.627  0.00  0.00    +0.009 C 
ATOM     20  C   LIG    1        1.692   0.293   0.680  0.00  0.00    +0.024 C 
ATOM     21  C   LIG    1        2.504  -0.982   0.435  0.00  0.00    +0.105 C 
ATOM     22  N   LIG    1        3.696  -0.686  -0.369  0.00  0.00    -0.330 N 
ATOM     23  C   LIG    1        3.402  -0.072  -1.673  0.00  0.00    +0.105 C 
ATOM     24  C   LIG    1        2.624   1.232  -1.467  0.00  0.00    +0.024 C 
BRANCH  22  25
ATOM     25  C   LIG    1        4.925  -0.408   0.231  0.00  0.00    +0.030 A 
ATOM     26  C   LIG    1        6.115  -0.475  -0.516  0.00  0.00    +0.038 A 
ATOM     27  C   LIG    1        7.370  -0.210   0.056  0.00  0.00    +0.061 A 
ATOM     28  C   LIG    1        7.460   0.118   1.409  0.00  0.00    +0.015 A 
ATOM     29  C   LIG    1        6.304   0.170   2.178  0.00  0.00    +0.003 A 
ATOM     30  C   LIG    1        5.059  -0.096   1.594  0.00  0.00    +0.023 A 
BRANCH  27  31
ATOM     31  C   LIG    1        8.624  -0.279  -0.732  0.00  0.00    +0.337 C 
ATOM     32  O   LIG    1        9.748  -0.096  -0.301  0.00  0.00    -0.245 OA
BRANCH  31  33
ATOM     33  O   LIG    1        8.417  -0.565  -2.030  0.00  0.00    -0.477 OA
ATOM     34  H   LIG    1        9.319  -0.580  -2.412  0.00  0.00    +0.295 HD
ENDBRANCH  31  33
ENDBRANCH  27  31
ENDBRANCH  22  25
ENDBRANCH  18  19
ENDBRANCH   2  18
TORSDOF 7