REMARK  Name = BDB015454
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.257  -0.043   0.177  0.00  0.00    +0.081 A 
ATOM      2  N   LIG    1       -0.601   1.250   0.009  0.00  0.00    -0.194 NA
ATOM      3  C   LIG    1        0.364   2.092  -0.394  0.00  0.00    +0.326 A 
ATOM      4  N   LIG    1        1.640   1.759  -0.618  0.00  0.00    -0.178 NA
ATOM      5  C   LIG    1        1.922   0.464  -0.460  0.00  0.00    +0.145 A 
ATOM      6  C   LIG    1        1.030  -0.485  -0.028  0.00  0.00    +0.073 A 
ENDROOT
BRANCH   1  14
ATOM      7  C   LIG    1       -2.530  -4.607   0.214  0.00  0.00    +0.049 C 
ATOM      8  C   LIG    1       -2.402  -3.175   0.624  0.00  0.00    +0.015 A 
ATOM      9  C   LIG    1       -3.458  -2.640   1.544  0.00  0.00    +0.254 A 
ATOM     10  O   LIG    1       -4.349  -3.381   1.952  0.00  0.00    -0.267 OA
ATOM     11  N   LIG    1       -3.345  -1.292   1.875  0.00  0.00    -0.317 N 
ATOM     12  C   LIG    1       -4.340  -0.688   2.748  0.00  0.00    +0.152 C 
ATOM     13  C   LIG    1       -2.307  -0.495   1.417  0.00  0.00    +0.098 A 
ATOM     14  C   LIG    1       -1.333  -0.968   0.616  0.00  0.00    +0.017 A 
ATOM     15  C   LIG    1       -1.419  -2.362   0.204  0.00  0.00    +0.020 A 
ENDBRANCH   1  14
BRANCH   5  16
ATOM     16  N   LIG    1        3.301   0.208  -0.670  0.00  0.00    -0.203 N 
ATOM     17  H   LIG    1        3.716   1.109  -0.925  0.00  0.00    +0.175 HD
BRANCH  16  18
ATOM     18  S   LIG    1        3.667  -0.907  -1.885  0.00  0.00    +0.047 S 
ATOM     19  O   LIG    1        2.771  -2.040  -1.793  0.00  0.00    -0.155 OA
ATOM     20  O   LIG    1        3.787  -0.153  -3.114  0.00  0.00    -0.155 OA
BRANCH  18  21
ATOM     21  C   LIG    1        5.311  -1.465  -1.391  0.00  0.00    +0.145 C 
ATOM     22  C   LIG    1        6.323  -0.324  -1.406  0.00  0.00    +0.033 C 
ATOM     23  C   LIG    1        5.281  -2.156  -0.032  0.00  0.00    +0.033 C 
ENDBRANCH  18  21
ENDBRANCH  16  18
ENDBRANCH   5  16
BRANCH   3  24
ATOM     24  O   LIG    1        0.073   3.443  -0.561  0.00  0.00    -0.422 OA
BRANCH  24  25
ATOM     25  C   LIG    1       -1.256   3.780  -0.457  0.00  0.00    +0.151 A 
ATOM     26  C   LIG    1       -2.115   3.707  -1.559  0.00  0.00    +0.083 A 
ATOM     27 CL   LIG    1       -1.560   3.184  -3.106  0.00  0.00    -0.080 Cl
ATOM     28  C   LIG    1       -3.456   4.071  -1.417  0.00  0.00    +0.025 A 
ATOM     29  C   LIG    1       -3.931   4.516  -0.180  0.00  0.00    +0.021 A 
ATOM     30  C   LIG    1       -3.061   4.605   0.908  0.00  0.00    +0.045 A 
ATOM     31 CL   LIG    1       -3.650   5.157   2.427  0.00  0.00    -0.083 Cl
ATOM     32  C   LIG    1       -1.721   4.249   0.775  0.00  0.00    +0.068 A 
ENDBRANCH  24  25
ENDBRANCH   3  24
TORSDOF 6