REMARK  Name = BDB012698
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.291   0.869   0.995  0.00  0.00    -0.262 N 
ATOM      2  C   LIG    1       -0.130   1.175   2.264  0.00  0.00    +0.071 A 
ATOM      3  C   LIG    1       -1.471   0.798   2.292  0.00  0.00    +0.043 A 
ATOM      4  C   LIG    1       -2.207   0.987   3.480  0.00  0.00    +0.033 A 
ATOM      5  C   LIG    1       -1.565   1.544   4.590  0.00  0.00    +0.042 A 
ATOM      6  C   LIG    1       -0.222   1.912   4.539  0.00  0.00    +0.022 A 
ATOM      7 CL   LIG    1       -2.454   1.779   6.046  0.00  0.00    -0.084 Cl
ATOM      8  C   LIG    1       -1.746   0.277   0.989  0.00  0.00    +0.153 A 
ATOM      9  C   LIG    1        0.525   1.733   3.371  0.00  0.00    +0.029 A 
ATOM     10  N   LIG    1       -0.660   0.328   0.216  0.00  0.00    -0.155 NA
ENDROOT
BRANCH   8  11
ATOM     11  N   LIG    1       -2.972  -0.191   0.652  0.00  0.00    -0.296 N 
ATOM     12  H   LIG    1       -3.700  -0.160   1.368  0.00  0.00    +0.154 HD
BRANCH  11  13
ATOM     13  C   LIG    1       -3.481  -0.742  -0.547  0.00  0.00    +0.065 A 
ATOM     14  C   LIG    1       -4.822  -1.167  -0.659  0.00  0.00    +0.083 A 
ATOM     15  C   LIG    1       -5.299  -1.709  -1.862  0.00  0.00    +0.036 A 
ATOM     16  C   LIG    1       -4.433  -1.817  -2.930  0.00  0.00    +0.111 A 
ATOM     17  N   LIG    1       -3.150  -1.428  -2.875  0.00  0.00    -0.261 NA
ATOM     18  C   LIG    1       -2.709  -0.906  -1.699  0.00  0.00    +0.134 A 
BRANCH  14  19
ATOM     19  C   LIG    1       -5.825  -1.088   0.438  0.00  0.00    +0.339 C 
ATOM     20  O   LIG    1       -6.986  -1.449   0.361  0.00  0.00    -0.245 OA
BRANCH  19  21
ATOM     21  O   LIG    1       -5.357  -0.565   1.590  0.00  0.00    -0.477 OA
ATOM     22  H   LIG    1       -6.149  -0.598   2.174  0.00  0.00    +0.295 HD
ENDBRANCH  19  21
ENDBRANCH  14  19
ENDBRANCH  11  13
ENDBRANCH   8  11
BRANCH   1  23
ATOM     23  C   LIG    1        1.621   1.067   0.441  0.00  0.00    +0.144 C 
BRANCH  23  24
ATOM     24  C   LIG    1        2.515  -0.152   0.662  0.00  0.00    +0.023 C 
BRANCH  24  25
ATOM     25  C   LIG    1        3.964   0.073   0.222  0.00  0.00    +0.003 C 
BRANCH  25  26
ATOM     26  C   LIG    1        4.170   0.410  -1.259  0.00  0.00    +0.015 C 
BRANCH  26  27
ATOM     27  C   LIG    1        3.711  -0.707  -2.203  0.00  0.00    +0.080 C 
BRANCH  27  29
ATOM     28  C   LIG    1        5.324  -0.491  -4.015  0.00  0.00    +0.101 C 
ATOM     29  N   LIG    1        3.929  -0.394  -3.615  0.00  0.00    -0.319 NA
ATOM     30  H   LIG    1        3.569   0.534  -3.831  0.00  0.00    +0.122 HD
ENDBRANCH  27  29
ENDBRANCH  26  27
ENDBRANCH  25  26
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH   1  23
TORSDOF 10