REMARK  Name = BDB039704
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.723   0.672   0.227  0.00  0.00    +0.037 A 
ATOM      2  C   LIG    1        1.485   0.964  -0.373  0.00  0.00    +0.070 A 
ATOM      3  C   LIG    1        0.438   0.061  -0.179  0.00  0.00    +0.138 A 
ATOM      4  C   LIG    1        0.531  -1.098   0.573  0.00  0.00    +0.021 A 
ATOM      5  C   LIG    1       -0.749  -1.709   0.504  0.00  0.00    +0.063 A 
ATOM      6  C   LIG    1       -1.550  -0.893  -0.281  0.00  0.00    +0.192 A 
ATOM      7  C   LIG    1        1.754  -1.396   1.186  0.00  0.00    +0.013 A 
ATOM      8  O   LIG    1       -0.813   0.187  -0.697  0.00  0.00    -0.450 OA
ATOM      9  C   LIG    1        2.825  -0.503   1.004  0.00  0.00    +0.024 A 
ENDROOT
BRANCH   6  10
ATOM     10  C   LIG    1       -2.931  -0.969  -0.713  0.00  0.00    +0.298 C 
ATOM     11  N   LIG    1       -3.648  -2.001  -0.100  0.00  0.00    -0.179 N 
ATOM     12  H   LIG    1       -3.287  -2.499   0.705  0.00  0.00    +0.177 HD
ATOM     13  O   LIG    1       -3.451  -0.200  -1.508  0.00  0.00    -0.265 OA
BRANCH  11  14
ATOM     14  S   LIG    1       -5.253  -2.308  -0.377  0.00  0.00    +0.076 S 
ATOM     15  O   LIG    1       -5.404  -2.629  -1.780  0.00  0.00    -0.150 OA
ATOM     16  O   LIG    1       -5.661  -3.262   0.633  0.00  0.00    -0.150 OA
BRANCH  14  17
ATOM     17  C   LIG    1       -6.086  -0.786  -0.037  0.00  0.00    +0.127 A 
ATOM     18  C   LIG    1       -5.990  -0.159   1.207  0.00  0.00    +0.068 A 
ATOM     19 CL   LIG    1       -5.032  -0.752   2.516  0.00  0.00    -0.082 Cl
ATOM     20  C   LIG    1       -6.686   1.036   1.428  0.00  0.00    +0.022 A 
ATOM     21  C   LIG    1       -7.469   1.599   0.417  0.00  0.00    +0.002 A 
ATOM     22  C   LIG    1       -7.560   0.972  -0.823  0.00  0.00    +0.002 A 
ATOM     23  C   LIG    1       -6.872  -0.219  -1.052  0.00  0.00    +0.030 A 
ENDBRANCH  14  17
ENDBRANCH  11  14
ENDBRANCH   6  10
BRANCH   1  25
ATOM     24  C   LIG    1        3.658   2.843  -0.491  0.00  0.00    +0.135 C 
ATOM     25  N   LIG    1        3.858   1.518   0.111  0.00  0.00    -0.303 N 
BRANCH  25  26
ATOM     26  C   LIG    1        5.193   1.056  -0.063  0.00  0.00    +0.034 A 
ATOM     27  C   LIG    1        5.484  -0.068  -0.851  0.00  0.00    +0.023 A 
ATOM     28  C   LIG    1        6.799  -0.511  -1.016  0.00  0.00    +0.002 A 
ATOM     29  C   LIG    1        7.845   0.162  -0.391  0.00  0.00    +0.000 A 
ATOM     30  C   LIG    1        7.577   1.277   0.400  0.00  0.00    +0.002 A 
ATOM     31  C   LIG    1        6.261   1.720   0.561  0.00  0.00    +0.023 A 
ENDBRANCH  25  26
ENDBRANCH   1  25
TORSDOF 5