REMARK  Name = BDB049603
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.138   0.172   1.680  0.00  0.00    +0.067 C 
ATOM      2  C   LIG    1        1.041   0.362   0.513  0.00  0.00    +0.061 A 
ATOM      3  N   LIG    1        0.685   1.045  -0.637  0.00  0.00    -0.321 N 
ATOM      4  C   LIG    1        1.752   1.076  -1.509  0.00  0.00    +0.145 A 
ATOM      5  C   LIG    1        2.796   0.344  -0.947  0.00  0.00    +0.061 A 
ATOM      6  C   LIG    1        3.966   0.200  -1.716  0.00  0.00    +0.017 A 
ATOM      7  C   LIG    1        4.010   0.816  -2.966  0.00  0.00    +0.021 A 
ATOM      8  C   LIG    1        2.907   1.537  -3.394  0.00  0.00    +0.113 A 
ATOM      9  N   LIG    1        1.758   1.702  -2.705  0.00  0.00    -0.237 NA
ATOM     10  C   LIG    1        2.340  -0.078   0.333  0.00  0.00    +0.158 A 
ENDROOT
BRANCH   3  11
ATOM     11  C   LIG    1       -0.588   1.710  -0.904  0.00  0.00    +0.161 C 
BRANCH  11  12
ATOM     12  C   LIG    1       -1.748   0.756  -1.011  0.00  0.00    +0.011 A 
ATOM     13  C   LIG    1       -1.802  -0.208  -2.019  0.00  0.00    +0.128 A 
ATOM     14  F   LIG    1       -0.817  -0.300  -2.921  0.00  0.00    -0.205 F 
ATOM     15  C   LIG    1       -2.875  -1.088  -2.117  0.00  0.00    +0.042 A 
ATOM     16  C   LIG    1       -3.931  -1.011  -1.206  0.00  0.00    +0.048 A 
ATOM     17  C   LIG    1       -3.915  -0.042  -0.204  0.00  0.00    +0.122 A 
ATOM     18  C   LIG    1       -2.824   0.832  -0.112  0.00  0.00    +0.054 A 
BRANCH  17  19
ATOM     19  O   LIG    1       -4.868   0.147   0.755  0.00  0.00    -0.478 OA
BRANCH  19  20
ATOM     20  C   LIG    1       -6.137  -0.493   0.605  0.00  0.00    +0.278 C 
ATOM     21  C   LIG    1       -6.120  -1.823   1.353  0.00  0.00    +0.064 C 
BRANCH  20  22
ATOM     22  C   LIG    1       -7.207   0.421   1.199  0.00  0.00    +0.346 C 
ATOM     23  O   LIG    1       -8.125   0.095   1.936  0.00  0.00    -0.247 OA
BRANCH  22  24
ATOM     24  O   LIG    1       -7.107   1.703   0.783  0.00  0.00    -0.478 OA
ATOM     25  H   LIG    1       -7.844   2.162   1.238  0.00  0.00    +0.295 HD
ENDBRANCH  22  24
ENDBRANCH  20  22
ENDBRANCH  19  20
ENDBRANCH  17  19
ENDBRANCH  11  12
ENDBRANCH   3  11
BRANCH  10  26
ATOM     26  O   LIG    1        2.965  -0.821   1.277  0.00  0.00    -0.454 OA
BRANCH  26  27
ATOM     27  C   LIG    1        4.320  -0.731   1.469  0.00  0.00    +0.129 A 
ATOM     28  C   LIG    1        4.962   0.497   1.653  0.00  0.00    +0.048 A 
ATOM     29  C   LIG    1        6.339   0.531   1.879  0.00  0.00    +0.023 A 
ATOM     30  C   LIG    1        7.061  -0.662   1.936  0.00  0.00    +0.041 A 
ATOM     31 CL   LIG    1        8.758  -0.619   2.213  0.00  0.00    -0.084 Cl
ATOM     32  C   LIG    1        6.417  -1.889   1.776  0.00  0.00    +0.023 A 
ATOM     33  C   LIG    1        5.039  -1.923   1.550  0.00  0.00    +0.048 A 
ENDBRANCH  26  27
ENDBRANCH  10  26
TORSDOF 8