REMARK  Name = BDB039862
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.358  -0.010  -0.818  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1       -1.113   1.070  -1.290  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1       -0.707   1.970  -1.510  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -0.878  -1.058  -0.463  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1        5.501  -0.193   0.346  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1        4.232  -0.790   0.483  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1        3.127  -0.160  -0.094  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        3.186   1.033  -0.791  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        1.855   1.310  -1.201  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        1.060   0.276  -0.731  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1        4.431   1.655  -0.928  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1        1.849  -0.621  -0.056  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1        5.558   1.033  -0.353  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1        7.956  -0.404   0.357  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1        6.651  -0.763   0.915  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1        6.568  -2.102   1.499  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1       -2.660   0.919  -1.896  0.00  0.00    +0.077 S 
ATOM     18  O   LIG    1       -2.962   2.261  -2.356  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -2.624  -0.208  -2.800  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1       -3.700   0.594  -0.504  0.00  0.00    +0.134 A 
ATOM     21  C   LIG    1       -4.997   0.143  -0.751  0.00  0.00    +0.099 A 
ATOM     22  C   LIG    1       -5.820  -0.146   0.367  0.00  0.00    +0.023 A 
ATOM     23  C   LIG    1       -7.144  -0.559   0.097  0.00  0.00    +0.013 A 
ATOM     24  C   LIG    1       -7.605  -0.689  -1.206  0.00  0.00    +0.020 A 
ATOM     25  C   LIG    1       -6.729  -0.394  -2.222  0.00  0.00    +0.111 A 
ATOM     26  C   LIG    1       -5.311  -0.015   1.690  0.00  0.00    +0.034 A 
ATOM     27  C   LIG    1       -4.042   0.535   1.882  0.00  0.00    +0.025 A 
ATOM     28  N   LIG    1       -5.463   0.018  -2.013  0.00  0.00    -0.253 NA
ATOM     29  C   LIG    1       -3.229   0.826   0.794  0.00  0.00    +0.033 A 
BRANCH  26  30
ATOM     30  N   LIG    1       -6.115  -0.218   2.832  0.00  0.00    -0.357 N 
ATOM     31  H   LIG    1       -6.808  -0.950   2.716  0.00  0.00    +0.142 HD
ATOM     32  H   LIG    1       -5.580  -0.359   3.684  0.00  0.00    +0.142 HD
ENDBRANCH  26  30
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 5