REMARK  Name = BDB049602
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.034  -0.030   1.464  0.00  0.00    +0.067 C 
ATOM      2  C   LIG    1        0.963   0.268   0.342  0.00  0.00    +0.061 A 
ATOM      3  N   LIG    1        0.639   1.052  -0.752  0.00  0.00    -0.321 N 
ATOM      4  C   LIG    1        1.746   1.188  -1.565  0.00  0.00    +0.145 A 
ATOM      5  C   LIG    1        2.772   0.404  -1.045  0.00  0.00    +0.061 A 
ATOM      6  C   LIG    1        3.972   0.348  -1.779  0.00  0.00    +0.017 A 
ATOM      7  C   LIG    1        4.060   1.096  -2.952  0.00  0.00    +0.021 A 
ATOM      8  C   LIG    1        2.970   1.858  -3.342  0.00  0.00    +0.113 A 
ATOM      9  N   LIG    1        1.794   1.943  -2.684  0.00  0.00    -0.237 NA
ATOM     10  C   LIG    1        2.271  -0.150   0.164  0.00  0.00    +0.158 A 
ENDROOT
BRANCH   3  11
ATOM     11  C   LIG    1       -0.627   1.733  -1.015  0.00  0.00    +0.160 C 
BRANCH  11  12
ATOM     12  C   LIG    1       -1.824   0.811  -1.101  0.00  0.00    -0.006 A 
ATOM     13  C   LIG    1       -1.993  -0.143  -2.115  0.00  0.00    +0.046 A 
ATOM     14 CL   LIG    1       -0.858  -0.345  -3.397  0.00  0.00    -0.083 Cl
ATOM     15  C   LIG    1       -3.129  -0.959  -2.137  0.00  0.00    +0.024 A 
ATOM     16  C   LIG    1       -4.117  -0.836  -1.156  0.00  0.00    +0.047 A 
ATOM     17  C   LIG    1       -3.970   0.107  -0.145  0.00  0.00    +0.122 A 
ATOM     18  C   LIG    1       -2.843   0.935  -0.134  0.00  0.00    +0.052 A 
BRANCH  17  19
ATOM     19  O   LIG    1       -4.874   0.353   0.853  0.00  0.00    -0.478 OA
BRANCH  19  20
ATOM     20  C   LIG    1       -5.755  -0.716   1.222  0.00  0.00    +0.278 C 
ATOM     21  C   LIG    1       -6.023  -0.582   2.716  0.00  0.00    +0.064 C 
BRANCH  20  22
ATOM     22  C   LIG    1       -7.086  -0.614   0.477  0.00  0.00    +0.346 C 
ATOM     23  O   LIG    1       -7.933  -1.495   0.461  0.00  0.00    -0.247 OA
BRANCH  22  24
ATOM     24  O   LIG    1       -7.255   0.571  -0.160  0.00  0.00    -0.478 OA
ATOM     25  H   LIG    1       -6.465   1.142  -0.039  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        2.866  -0.981   1.052  0.00  0.00    -0.454 OA
BRANCH  26  27
ATOM     27  C   LIG    1        4.214  -0.910   1.299  0.00  0.00    +0.129 A 
ATOM     28  C   LIG    1        4.842   0.291   1.634  0.00  0.00    +0.048 A 
ATOM     29  C   LIG    1        6.211   0.303   1.909  0.00  0.00    +0.023 A 
ATOM     30  C   LIG    1        6.936  -0.887   1.863  0.00  0.00    +0.041 A 
ATOM     31 CL   LIG    1        8.623  -0.871   2.201  0.00  0.00    -0.084 Cl
ATOM     32  C   LIG    1        6.305  -2.091   1.552  0.00  0.00    +0.023 A 
ATOM     33  C   LIG    1        4.936  -2.104   1.276  0.00  0.00    +0.048 A 
ENDBRANCH  26  27
ENDBRANCH  10  26
TORSDOF 8