REMARK  Name = BDB028661
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.632  -0.921  -1.423  0.00  0.00    +0.135 A 
ATOM      2  C   LIG    1       -1.943   0.228  -0.990  0.00  0.00    +0.106 A 
ATOM      3  C   LIG    1       -2.289   0.818   0.209  0.00  0.00    +0.173 A 
ATOM      4  O   LIG    1       -1.495   1.899   0.426  0.00  0.00    -0.353 OA
ATOM      5  N   LIG    1       -0.610   2.041  -0.630  0.00  0.00    -0.060 NA
ATOM      6  C   LIG    1       -3.296   0.359   1.050  0.00  0.00    +0.055 A 
ATOM      7  C   LIG    1       -3.993  -0.787   0.627  0.00  0.00    -0.019 A 
ATOM      8  C   LIG    1       -0.885   1.043  -1.474  0.00  0.00    +0.192 A 
ATOM      9  C   LIG    1       -3.657  -1.413  -0.592  0.00  0.00    +0.052 A 
ENDROOT
BRANCH   1  11
ATOM     10  C   LIG    1       -3.000  -2.572  -3.104  0.00  0.00    +0.277 C 
ATOM     11  O   LIG    1       -2.242  -1.471  -2.615  0.00  0.00    -0.494 OA
ENDBRANCH   1  11
BRANCH   8  12
ATOM     12  N   LIG    1       -0.222   0.808  -2.668  0.00  0.00    -0.196 N 
ATOM     13  H   LIG    1       -0.488  -0.003  -3.223  0.00  0.00    +0.175 HD
BRANCH  12  14
ATOM     14  S   LIG    1        1.008   1.731  -3.291  0.00  0.00    +0.074 S 
ATOM     15  O   LIG    1        0.623   3.126  -3.306  0.00  0.00    -0.150 OA
ATOM     16  O   LIG    1        1.414   1.070  -4.516  0.00  0.00    -0.150 OA
BRANCH  14  17
ATOM     17  C   LIG    1        2.327   1.505  -2.123  0.00  0.00    +0.109 A 
ATOM     18  C   LIG    1        3.106   0.346  -2.182  0.00  0.00    +0.032 A 
ATOM     19  C   LIG    1        4.158   0.181  -1.280  0.00  0.00    +0.047 A 
ATOM     20  C   LIG    1        4.443   1.171  -0.335  0.00  0.00    +0.121 A 
ATOM     21  C   LIG    1        3.663   2.329  -0.285  0.00  0.00    +0.047 A 
ATOM     22  C   LIG    1        2.610   2.503  -1.187  0.00  0.00    +0.032 A 
BRANCH  20  23
ATOM     23  O   LIG    1        5.489   0.895   0.510  0.00  0.00    -0.489 OA
BRANCH  23  24
ATOM     24  C   LIG    1        6.059   2.015   1.212  0.00  0.00    +0.174 C 
ATOM     25  C   LIG    1        5.600   2.225   2.630  0.00  0.00    +0.048 C 
ATOM     26  C   LIG    1        6.956   1.642   2.363  0.00  0.00    +0.048 C 
ENDBRANCH  23  24
ENDBRANCH  20  23
ENDBRANCH  14  17
ENDBRANCH  12  14
ENDBRANCH   8  12
BRANCH   7  27
ATOM     27  C   LIG    1       -5.097  -1.350   1.496  0.00  0.00    +0.178 C 
BRANCH  27  28
ATOM     28  N   LIG    1       -4.561  -2.009   2.679  0.00  0.00    -0.267 N 
ATOM     29  N   LIG    1       -4.531  -1.358   3.860  0.00  0.00    -0.179 NA
ATOM     30  C   LIG    1       -4.001  -2.250   4.700  0.00  0.00    +0.134 A 
ATOM     31  C   LIG    1       -3.705  -3.472   4.068  0.00  0.00    +0.041 A 
ATOM     32  C   LIG    1       -4.086  -3.289   2.759  0.00  0.00    +0.108 A 
ENDBRANCH  27  28
ENDBRANCH   7  27
TORSDOF 8