REMARK  Name = BDB045565
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.995  -2.483  -3.727  0.00  0.00    +0.052 C 
ATOM      2  C   LIG    1       -2.498  -1.605  -2.623  0.00  0.00    -0.008 A 
ATOM      3  C   LIG    1       -2.434  -1.879  -1.264  0.00  0.00    -0.029 A 
ATOM      4  C   LIG    1       -2.840  -3.198  -0.672  0.00  0.00    +0.045 C 
ATOM      5  C   LIG    1       -1.931  -0.735  -0.509  0.00  0.00    +0.035 A 
ATOM      6  C   LIG    1       -1.893  -0.621   0.952  0.00  0.00    +0.076 C 
ATOM      7  N   LIG    1       -0.904  -0.138   1.610  0.00  0.00    -0.271 NA
ATOM      8  C   LIG    1        0.329   0.389   1.033  0.00  0.00    +0.183 C 
ATOM      9  C   LIG    1        0.083   1.487   0.051  0.00  0.00    +0.163 A 
ATOM     10  N   LIG    1       -0.751   1.389  -1.054  0.00  0.00    -0.275 N 
ATOM     11  C   LIG    1       -0.538   2.588  -1.729  0.00  0.00    +0.135 A 
ATOM     12  C   LIG    1       -1.274   3.075  -2.920  0.00  0.00    +0.088 C 
ATOM     13  N   LIG    1        0.395   3.286  -1.113  0.00  0.00    -0.134 NA
ATOM     14  N   LIG    1        0.784   2.600  -0.007  0.00  0.00    -0.132 NA
ATOM     15  C   LIG    1       -1.503   0.254  -1.377  0.00  0.00    +0.097 A 
ATOM     16  S   LIG    1       -1.884  -0.062  -2.992  0.00  0.00    -0.075 S 
ENDROOT
BRANCH   6  17
ATOM     17  C   LIG    1       -3.092  -1.056   1.732  0.00  0.00    +0.001 A 
ATOM     18  C   LIG    1       -2.907  -1.674   2.977  0.00  0.00    +0.011 A 
ATOM     19  C   LIG    1       -4.012  -2.081   3.730  0.00  0.00    +0.020 A 
ATOM     20  C   LIG    1       -5.300  -1.857   3.244  0.00  0.00    +0.041 A 
ATOM     21 CL   LIG    1       -6.660  -2.361   4.167  0.00  0.00    -0.084 Cl
ATOM     22  C   LIG    1       -5.494  -1.224   2.017  0.00  0.00    +0.020 A 
ATOM     23  C   LIG    1       -4.391  -0.817   1.261  0.00  0.00    +0.011 A 
ENDBRANCH   6  17
BRANCH   8  24
ATOM     24  C   LIG    1        1.232  -0.708   0.470  0.00  0.00    +0.130 C 
BRANCH  24  25
ATOM     25  C   LIG    1        2.714  -0.448   0.710  0.00  0.00    +0.220 C 
ATOM     26  N   LIG    1        3.177   0.764   0.234  0.00  0.00    -0.285 N 
ATOM     27  H   LIG    1        2.500   1.427  -0.137  0.00  0.00    +0.155 HD
ATOM     28  O   LIG    1        3.397  -1.320   1.243  0.00  0.00    -0.275 OA
BRANCH  26  29
ATOM     29  C   LIG    1        4.500   1.254   0.266  0.00  0.00    +0.034 A 
ATOM     30  C   LIG    1        4.705   2.554  -0.220  0.00  0.00    +0.027 A 
ATOM     31  C   LIG    1        5.983   3.117  -0.231  0.00  0.00    +0.047 A 
ATOM     32  C   LIG    1        7.061   2.383   0.244  0.00  0.00    +0.117 A 
ATOM     33  C   LIG    1        6.878   1.094   0.731  0.00  0.00    +0.047 A 
ATOM     34  C   LIG    1        5.597   0.532   0.743  0.00  0.00    +0.027 A 
BRANCH  32  35
ATOM     35  O   LIG    1        8.292   2.966   0.216  0.00  0.00    -0.507 OA
ATOM     36  H   LIG    1        8.929   2.357   0.623  0.00  0.00    +0.292 HD
ENDBRANCH  32  35
ENDBRANCH  26  29
ENDBRANCH  24  25
ENDBRANCH   8  24
TORSDOF 5