REMARK  Name = BDB015631
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.181  -1.022  -0.456  0.00  0.00    +0.328 A 
ATOM      2  N   LIG    1       -0.867  -0.262  -0.140  0.00  0.00    -0.175 NA
ATOM      3  C   LIG    1       -0.590   1.020   0.090  0.00  0.00    +0.170 A 
ATOM      4  N   LIG    1        0.625   1.558  -0.004  0.00  0.00    -0.193 NA
ATOM      5  C   LIG    1        1.567   0.683  -0.311  0.00  0.00    +0.241 A 
ATOM      6  N   LIG    1        1.429  -0.597  -0.586  0.00  0.00    -0.160 NA
ENDROOT
BRANCH   3   7
ATOM      7  C   LIG    1       -1.735   1.898   0.454  0.00  0.00    +0.036 A 
ATOM      8  C   LIG    1       -1.524   3.196   0.755  0.00  0.00    +0.100 A 
ATOM      9  N   LIG    1       -2.554   4.061   1.099  0.00  0.00    -0.318 N 
ATOM     10  C   LIG    1       -2.223   5.443   1.411  0.00  0.00    +0.152 C 
ATOM     11  C   LIG    1       -3.884   3.653   1.159  0.00  0.00    +0.251 A 
ATOM     12  O   LIG    1       -4.835   4.372   1.449  0.00  0.00    -0.268 OA
ATOM     13  C   LIG    1       -4.130   2.224   0.837  0.00  0.00    +0.071 A 
ATOM     14  C   LIG    1       -3.112   1.418   0.511  0.00  0.00    +0.018 A 
ENDBRANCH   3   7
BRANCH   5  15
ATOM     15  N   LIG    1        2.842   1.244  -0.446  0.00  0.00    -0.188 N 
ATOM     16  H   LIG    1        2.775   2.260  -0.427  0.00  0.00    +0.176 HD
BRANCH  15  17
ATOM     17  S   LIG    1        3.935   0.766   0.729  0.00  0.00    +0.048 S 
ATOM     18  O   LIG    1        3.296  -0.072   1.717  0.00  0.00    -0.155 OA
ATOM     19  O   LIG    1        4.586   2.000   1.124  0.00  0.00    -0.155 OA
BRANCH  17  20
ATOM     20  C   LIG    1        5.146  -0.196  -0.205  0.00  0.00    +0.145 C 
ATOM     21  C   LIG    1        6.277  -0.632   0.724  0.00  0.00    +0.033 C 
ATOM     22  C   LIG    1        4.528  -1.405  -0.895  0.00  0.00    +0.033 C 
ENDBRANCH  17  20
ENDBRANCH  15  17
ENDBRANCH   5  15
BRANCH   1  23
ATOM     23  O   LIG    1       -0.006  -2.372  -0.740  0.00  0.00    -0.422 OA
BRANCH  23  26
ATOM     24  C   LIG    1       -1.737  -2.603  -2.992  0.00  0.00    +0.047 C 
ATOM     25  C   LIG    1       -2.146  -3.013  -1.607  0.00  0.00    -0.007 A 
ATOM     26  C   LIG    1       -1.272  -2.865  -0.515  0.00  0.00    +0.153 A 
ATOM     27  C   LIG    1       -1.662  -3.270   0.769  0.00  0.00    +0.084 A 
ATOM     28 CL   LIG    1       -0.590  -3.165   2.118  0.00  0.00    -0.080 Cl
ATOM     29  C   LIG    1       -2.943  -3.780   0.979  0.00  0.00    +0.024 A 
ATOM     30  C   LIG    1       -3.829  -3.899  -0.092  0.00  0.00    +0.002 A 
ATOM     31  C   LIG    1       -3.433  -3.519  -1.376  0.00  0.00    +0.007 A 
ENDBRANCH  23  26
ENDBRANCH   1  23
TORSDOF 6