REMARK  Name = BDB054368
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.463   2.460  -2.398  0.00  0.00    +0.047 C 
ATOM      2  C   LIG    1       -1.617   1.314  -1.919  0.00  0.00    -0.008 A 
ATOM      3  C   LIG    1       -1.882   0.694  -0.687  0.00  0.00    +0.125 A 
ATOM      4  C   LIG    1       -1.083  -0.363  -0.251  0.00  0.00    +0.047 A 
ATOM      5  C   LIG    1       -0.039  -0.831  -1.052  0.00  0.00    +0.018 A 
ATOM      6  C   LIG    1        0.228  -0.230  -2.283  0.00  0.00    +0.009 A 
ATOM      7  C   LIG    1       -0.566   0.836  -2.716  0.00  0.00    +0.021 A 
ENDROOT
BRANCH   3   8
ATOM      8  O   LIG    1       -2.900   1.217   0.064  0.00  0.00    -0.474 OA
BRANCH   8   9
ATOM      9  C   LIG    1       -3.882   0.302   0.569  0.00  0.00    +0.206 C 
ATOM     10  C   LIG    1       -5.130   1.160   0.865  0.00  0.00    +0.060 C 
ATOM     11  C   LIG    1       -5.859   0.410   1.965  0.00  0.00    +0.005 C 
ATOM     12  C   LIG    1       -4.743  -0.108   2.856  0.00  0.00    +0.005 C 
ATOM     13  C   LIG    1       -3.493  -0.201   1.975  0.00  0.00    +0.060 C 
BRANCH   9  14
ATOM     14  C   LIG    1       -4.332  -0.800  -0.426  0.00  0.00    +0.349 C 
ATOM     15  O   LIG    1       -4.513  -0.664  -1.628  0.00  0.00    -0.246 OA
BRANCH  14  16
ATOM     16  O   LIG    1       -4.580  -1.999   0.140  0.00  0.00    -0.478 OA
ATOM     17  H   LIG    1       -4.851  -2.559  -0.618  0.00  0.00    +0.295 HD
ENDBRANCH  14  16
ENDBRANCH   9  14
ENDBRANCH   8   9
ENDBRANCH   3   8
BRANCH   6  18
ATOM     18  S   LIG    1        1.584  -0.822  -3.276  0.00  0.00    -0.118 S 
BRANCH  18  19
ATOM     19  C   LIG    1        2.763   0.556  -3.041  0.00  0.00    +0.138 C 
BRANCH  19  20
ATOM     20  C   LIG    1        3.293   0.618  -1.648  0.00  0.00    +0.109 A 
ATOM     21  S   LIG    1        2.800   1.840  -0.549  0.00  0.00    +0.030 S 
ATOM     22  N   LIG    1        3.770   1.271   0.678  0.00  0.00    -0.189 NA
ATOM     23  C   LIG    1        4.419   0.196   0.211  0.00  0.00    +0.169 A 
ATOM     24  N   LIG    1        4.181  -0.195  -1.111  0.00  0.00    -0.222 NA
BRANCH  23  25
ATOM     25  C   LIG    1        5.360  -0.566   1.039  0.00  0.00    +0.021 A 
ATOM     26  C   LIG    1        5.639  -0.181   2.360  0.00  0.00    +0.033 A 
ATOM     27  C   LIG    1        6.538  -0.914   3.145  0.00  0.00    +0.060 A 
ATOM     28 CL   LIG    1        6.823  -0.370   4.760  0.00  0.00    -0.082 Cl
ATOM     29  C   LIG    1        7.168  -2.045   2.615  0.00  0.00    +0.059 A 
ATOM     30 CL   LIG    1        8.285  -2.998   3.524  0.00  0.00    -0.082 Cl
ATOM     31  C   LIG    1        6.898  -2.436   1.302  0.00  0.00    +0.022 A 
ATOM     32  C   LIG    1        6.000  -1.701   0.520  0.00  0.00    +0.013 A 
ENDBRANCH  23  25
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH   6  18
TORSDOF 8