REMARK  Name = BDB017742
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.162   2.375   0.821  0.00  0.00    -0.237 N 
ATOM      2  C   LIG    1       -0.239   1.330   1.033  0.00  0.00    +0.079 A 
ATOM      3  C   LIG    1       -0.963   0.207   1.459  0.00  0.00    +0.071 A 
ATOM      4  C   LIG    1       -0.355  -1.000   1.748  0.00  0.00    +0.030 A 
ATOM      5  C   LIG    1        1.032  -1.075   1.601  0.00  0.00    +0.030 A 
ATOM      6  C   LIG    1        1.763   0.050   1.170  0.00  0.00    +0.107 A 
ATOM      7  N   LIG    1       -2.317   0.558   1.519  0.00  0.00    -0.287 N 
ATOM      8  C   LIG    1        1.137   1.272   0.890  0.00  0.00    +0.057 A 
ATOM      9  C   LIG    1       -2.467   1.910   1.124  0.00  0.00    +0.337 A 
ATOM     10  O   LIG    1       -3.536   2.500   1.077  0.00  0.00    -0.246 OA
ENDROOT
BRANCH   1  14
ATOM     11  C   LIG    1       -1.045   7.269  -0.848  0.00  0.00    +0.075 C 
ATOM     12  C   LIG    1       -0.750   5.881  -0.415  0.00  0.00    +0.101 A 
ATOM     13  S   LIG    1       -2.000   4.841   0.124  0.00  0.00    -0.033 S 
ATOM     14  C   LIG    1       -0.812   3.624   0.356  0.00  0.00    +0.204 A 
ATOM     15  N   LIG    1        0.402   4.026   0.035  0.00  0.00    -0.123 NA
ATOM     16  N   LIG    1        0.443   5.329  -0.412  0.00  0.00    -0.145 NA
ENDBRANCH   1  14
BRANCH   6  17
ATOM     17  S   LIG    1        3.531  -0.076   1.019  0.00  0.00    +0.059 S 
ATOM     18  O   LIG    1        4.092   1.252   1.127  0.00  0.00    -0.153 OA
ATOM     19  O   LIG    1        3.967  -1.160   1.871  0.00  0.00    -0.153 OA
BRANCH  17  20
ATOM     20  N   LIG    1        3.668  -0.523  -0.615  0.00  0.00    -0.184 NA
ATOM     21  H   LIG    1        3.822   0.327  -1.163  0.00  0.00    +0.149 HD
BRANCH  20  22
ATOM     22  C   LIG    1        4.697  -1.549  -0.921  0.00  0.00    +0.037 C 
ATOM     23  C   LIG    1        4.372  -3.010  -0.723  0.00  0.00    +0.025 C 
ATOM     24  C   LIG    1        4.440  -2.447  -2.111  0.00  0.00    +0.025 C 
ATOM     25  C   LIG    1        6.119  -1.094  -0.700  0.00  0.00    +0.029 C 
ENDBRANCH  20  22
ENDBRANCH  17  20
ENDBRANCH   6  17
BRANCH   7  26
ATOM     26  C   LIG    1       -3.416  -0.313   1.854  0.00  0.00    +0.171 C 
BRANCH  26  27
ATOM     27  C   LIG    1       -3.707  -1.285   0.751  0.00  0.00    +0.032 A 
ATOM     28  C   LIG    1       -3.800  -2.669   0.796  0.00  0.00    +0.051 A 
ATOM     29  C   LIG    1       -3.630  -3.548   1.984  0.00  0.00    +0.066 C 
ATOM     30  N   LIG    1       -4.080  -3.274  -0.418  0.00  0.00    -0.249 NA
ATOM     31  C   LIG    1       -4.234  -2.368  -1.357  0.00  0.00    +0.076 A 
ATOM     32  C   LIG    1       -4.562  -2.674  -2.776  0.00  0.00    +0.073 C 
ATOM     33  S   LIG    1       -4.051  -0.743  -0.846  0.00  0.00    -0.075 S 
ENDBRANCH  26  27
ENDBRANCH   7  26
TORSDOF 6