REMARK  Name = BDB010044
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.094  -1.512  -0.344  0.00  0.00    +0.144 A 
ATOM      2  N   LIG    1        1.019  -0.748   0.087  0.00  0.00    -0.315 N 
ATOM      3  C   LIG    1       -0.137  -1.462  -0.153  0.00  0.00    +0.129 A 
ATOM      4  C   LIG    1        0.314  -2.662  -0.674  0.00  0.00    +0.184 A 
ATOM      5  N   LIG    1       -0.482  -3.685  -1.013  0.00  0.00    -0.200 NA
ATOM      6  C   LIG    1       -1.774  -3.428  -0.776  0.00  0.00    +0.242 A 
ATOM      7  N   LIG    1       -2.303  -2.285  -0.276  0.00  0.00    -0.205 NA
ATOM      8  C   LIG    1       -1.502  -1.251   0.036  0.00  0.00    +0.149 A 
ATOM      9  N   LIG    1        1.671  -2.679  -0.790  0.00  0.00    -0.208 NA
ENDROOT
BRANCH   1  13
ATOM     10  C   LIG    1        6.699  -2.590   1.241  0.00  0.00    +0.044 C 
ATOM     11  C   LIG    1        5.763  -1.675   0.510  0.00  0.00    -0.050 A 
ATOM     12  C   LIG    1        4.402  -1.995   0.400  0.00  0.00    +0.015 A 
ATOM     13  C   LIG    1        3.507  -1.135  -0.253  0.00  0.00    +0.018 A 
ATOM     14  C   LIG    1        3.996   0.048  -0.821  0.00  0.00    +0.011 A 
ATOM     15  C   LIG    1        5.346   0.383  -0.702  0.00  0.00    +0.001 A 
ATOM     16  C   LIG    1        6.223  -0.469  -0.030  0.00  0.00    +0.003 A 
ENDBRANCH   1  13
BRANCH   6  17
ATOM     17  C   LIG    1       -2.736  -4.536  -1.117  0.00  0.00    +0.375 C 
ATOM     18  O   LIG    1       -2.461  -5.638  -1.562  0.00  0.00    -0.242 OA
BRANCH  17  19
ATOM     19  O   LIG    1       -4.032  -4.214  -0.886  0.00  0.00    -0.475 OA
ATOM     20  H   LIG    1       -4.519  -5.021  -1.148  0.00  0.00    +0.296 HD
ENDBRANCH  17  19
ENDBRANCH   6  17
BRANCH   8  21
ATOM     21  N   LIG    1       -2.015  -0.060   0.518  0.00  0.00    -0.322 N 
ATOM     22  H   LIG    1       -1.482   0.737   0.193  0.00  0.00    +0.148 HD
BRANCH  21  23
ATOM     23  C   LIG    1       -3.455   0.253   0.548  0.00  0.00    +0.031 C 
ATOM     24  C   LIG    1       -4.041   0.257  -0.873  0.00  0.00    +0.031 C 
ATOM     25  C   LIG    1       -4.235  -0.727   1.445  0.00  0.00    +0.031 C 
BRANCH  23  26
ATOM     26  C   LIG    1       -3.515   1.627   1.228  0.00  0.00    +0.012 C 
ATOM     27  C   LIG    1       -4.587   2.659   0.963  0.00  0.00    +0.006 C 
ATOM     28  C   LIG    1       -3.175   2.914   0.509  0.00  0.00    +0.006 C 
ENDBRANCH  23  26
ENDBRANCH  21  23
ENDBRANCH   8  21
BRANCH   2  29
ATOM     29  C   LIG    1        1.111   0.500   0.834  0.00  0.00    +0.159 C 
BRANCH  29  30
ATOM     30  C   LIG    1        0.829   1.752   0.027  0.00  0.00    -0.028 A 
ATOM     31  C   LIG    1        0.788   2.977   0.718  0.00  0.00    +0.007 A 
ATOM     32  C   LIG    1        0.522   4.173   0.046  0.00  0.00    +0.020 A 
ATOM     33  C   LIG    1        0.294   4.159  -1.326  0.00  0.00    +0.041 A 
ATOM     34 CL   LIG    1       -0.043   5.628  -2.153  0.00  0.00    -0.084 Cl
ATOM     35  C   LIG    1        0.336   2.960  -2.031  0.00  0.00    +0.020 A 
ATOM     36  C   LIG    1        0.604   1.763  -1.360  0.00  0.00    +0.007 A 
ENDBRANCH  29  30
ENDBRANCH   2  29
TORSDOF 8