REMARK  Name = BDB038878
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.843   0.582  -0.630  0.00  0.00    +0.096 A 
ATOM      2  C   LIG    1        2.063  -0.012  -0.286  0.00  0.00    +0.074 A 
ATOM      3  N   LIG    1        2.340  -1.208   0.339  0.00  0.00    -0.352 N 
ATOM      4  H   LIG    1        1.640  -1.871   0.642  0.00  0.00    +0.166 HD
ATOM      5  C   LIG    1        3.693  -1.390   0.486  0.00  0.00    +0.048 A 
ATOM      6  C   LIG    1        4.319  -0.285  -0.087  0.00  0.00    +0.008 A 
ATOM      7  C   LIG    1        5.728  -0.228  -0.078  0.00  0.00    +0.010 A 
ATOM      8  C   LIG    1        6.454  -1.273   0.505  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1        5.799  -2.364   1.071  0.00  0.00    +0.002 A 
ATOM     10  C   LIG    1        4.403  -2.445   1.071  0.00  0.00    +0.026 A 
ATOM     11  C   LIG    1        3.291   0.576  -0.587  0.00  0.00    +0.012 A 
ATOM     12  C   LIG    1        3.298   1.802  -1.268  0.00  0.00    +0.045 A 
ATOM     13  CA  LIG    1        2.061   2.333  -1.609  0.00  0.00    +0.149 A 
ATOM     14  N   LIG    1        0.869   1.754  -1.312  0.00  0.00    -0.238 NA
ENDROOT
BRANCH   1  18
ATOM     15  C   LIG    1       -3.005  -1.059   0.255  0.00  0.00    +0.105 A 
ATOM     16  C   LIG    1       -2.692  -0.680  -1.051  0.00  0.00    +0.029 A 
ATOM     17  C   LIG    1       -1.435  -0.136  -1.326  0.00  0.00    +0.012 A 
ATOM     18  C   LIG    1       -0.467   0.011  -0.317  0.00  0.00    +0.003 A 
ATOM     19  C   LIG    1       -0.803  -0.391   0.989  0.00  0.00    +0.012 A 
ATOM     20  C   LIG    1       -2.060  -0.933   1.276  0.00  0.00    +0.029 A 
BRANCH  15  21
ATOM     21  S   LIG    1       -4.598  -1.774   0.610  0.00  0.00    +0.060 S 
ATOM     22  O   LIG    1       -4.451  -2.570   1.811  0.00  0.00    -0.153 OA
ATOM     23  O   LIG    1       -5.089  -2.364  -0.617  0.00  0.00    -0.153 OA
BRANCH  21  25
ATOM     24  C   LIG    1       -5.887   0.489  -0.132  0.00  0.00    +0.131 C 
ATOM     25  N   LIG    1       -5.558  -0.420   0.980  0.00  0.00    -0.183 NA
ATOM     26  C   LIG    1       -5.259   0.288   2.236  0.00  0.00    +0.131 C 
ENDBRANCH  21  25
ENDBRANCH  15  21
ENDBRANCH   1  18
BRANCH  13  27
ATOM     27  C   LIG    1        2.035   3.629  -2.351  0.00  0.00    +0.355 C 
ATOM     28  O   LIG    1        3.013   4.280  -2.677  0.00  0.00    -0.243 OA
BRANCH  27  29
ATOM     29  OXT LIG    1        0.791   4.051  -2.656  0.00  0.00    -0.476 OA
ATOM     30  HXT LIG    1        0.927   4.894  -3.132  0.00  0.00    +0.295 HD
ENDBRANCH  27  29
ENDBRANCH  13  27
TORSDOF 5