REMARK  Name = BDB039171
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        3.974  -3.163   0.822  0.00  0.00    +0.403 C 
ATOM      2  N   LIG    1        3.603  -1.835   0.928  0.00  0.00    -0.263 N 
ATOM      3  C   LIG    1        2.232  -1.495   0.564  0.00  0.00    +0.148 C 
ATOM      4  C   LIG    1        1.966  -0.018   0.426  0.00  0.00    +0.001 A 
ATOM      5  C   LIG    1        2.956   0.952   0.709  0.00  0.00    -0.039 A 
ATOM      6  C   LIG    1        2.687   2.320   0.556  0.00  0.00    +0.006 A 
ATOM      7  C   LIG    1        1.431   2.778   0.148  0.00  0.00    +0.028 A 
ATOM      8  C   LIG    1        0.456   1.809  -0.108  0.00  0.00    +0.070 A 
ATOM      9  N   LIG    1       -0.862   1.886  -0.509  0.00  0.00    -0.321 N 
ATOM     10  C   LIG    1       -1.353   0.600  -0.628  0.00  0.00    +0.114 A 
ATOM     11  N   LIG    1       -0.424  -0.273  -0.293  0.00  0.00    -0.232 NA
ATOM     12  C   LIG    1        4.338   0.506   1.121  0.00  0.00    +0.054 C 
ATOM     13  C   LIG    1        0.699   0.449   0.021  0.00  0.00    +0.094 A 
ATOM     14  C   LIG    1        4.318  -0.879   1.764  0.00  0.00    +0.116 C 
ATOM     15  O   LIG    1        3.277  -4.030   0.306  0.00  0.00    -0.226 OA
ENDROOT
BRANCH  10  16
ATOM     16  C   LIG    1       -2.751   0.248  -1.082  0.00  0.00    +0.056 C 
ATOM     17  C   LIG    1       -3.224  -1.092  -0.497  0.00  0.00    +0.026 C 
ATOM     18  C   LIG    1       -2.544  -2.331  -1.105  0.00  0.00    +0.098 C 
ATOM     19  C   LIG    1       -2.092  -2.128  -2.560  0.00  0.00    +0.015 C 
ATOM     20  C   LIG    1       -2.950  -1.096  -3.278  0.00  0.00    +0.001 C 
ATOM     21  C   LIG    1       -2.864   0.281  -2.618  0.00  0.00    +0.011 C 
BRANCH  18  22
ATOM     22  C   LIG    1       -3.493  -3.505  -0.998  0.00  0.00    +0.308 C 
ATOM     23  O   LIG    1       -4.247  -3.924  -1.861  0.00  0.00    -0.251 OA
BRANCH  22  24
ATOM     24  O   LIG    1       -3.476  -4.072   0.224  0.00  0.00    -0.480 OA
ATOM     25  H   LIG    1       -4.118  -4.809   0.155  0.00  0.00    +0.295 HD
ENDBRANCH  22  24
ENDBRANCH  18  22
ENDBRANCH  10  16
BRANCH   1  27
ATOM     26  C   LIG    1        5.622  -4.770   1.253  0.00  0.00    +0.282 C 
ATOM     27  O   LIG    1        5.203  -3.409   1.353  0.00  0.00    -0.454 OA
ENDBRANCH   1  27
BRANCH   9  28
ATOM     28  C   LIG    1       -1.568   3.125  -0.795  0.00  0.00    +0.180 C 
BRANCH  28  29
ATOM     29  C   LIG    1       -1.867   3.910   0.454  0.00  0.00    +0.081 A 
ATOM     30  N   LIG    1       -1.409   5.191   0.509  0.00  0.00    -0.235 NA
ATOM     31  C   LIG    1       -1.707   5.874   1.636  0.00  0.00    +0.148 A 
ATOM     32 CL   LIG    1       -1.111   7.476   1.696  0.00  0.00    -0.060 Cl
ATOM     33  C   LIG    1       -2.443   5.327   2.671  0.00  0.00    +0.150 A 
ATOM     34  N   LIG    1       -2.917   4.058   2.625  0.00  0.00    -0.258 NA
ATOM     35  C   LIG    1       -2.610   3.366   1.502  0.00  0.00    +0.136 A 
ENDBRANCH  28  29
ENDBRANCH   9  28
TORSDOF 6