REMARK  Name = BDB012691
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.254   4.847  -0.113  0.00  0.00    +0.044 C 
ATOM      2  C   LIG    1       -1.429   3.365  -0.279  0.00  0.00    -0.050 A 
ATOM      3  C   LIG    1       -0.315   2.513  -0.210  0.00  0.00    +0.016 A 
ATOM      4  C   LIG    1       -0.481   1.123  -0.398  0.00  0.00    +0.042 A 
ATOM      5  C   LIG    1        0.374  -0.024  -0.389  0.00  0.00    +0.153 A 
ATOM      6  N   LIG    1       -0.321  -1.139  -0.624  0.00  0.00    -0.155 NA
ATOM      7  N   LIG    1       -1.585  -0.722  -0.796  0.00  0.00    -0.262 N 
ATOM      8  C   LIG    1       -1.756   0.631  -0.664  0.00  0.00    +0.071 A 
ATOM      9  C   LIG    1       -2.883   1.460  -0.750  0.00  0.00    +0.028 A 
ATOM     10  C   LIG    1       -2.692   2.833  -0.559  0.00  0.00    +0.005 A 
ENDROOT
BRANCH   5  11
ATOM     11  N   LIG    1        1.705   0.079  -0.156  0.00  0.00    -0.296 N 
ATOM     12  H   LIG    1        2.078   1.015   0.013  0.00  0.00    +0.154 HD
BRANCH  11  13
ATOM     13  C   LIG    1        2.736  -0.887  -0.100  0.00  0.00    +0.065 A 
ATOM     14  C   LIG    1        4.073  -0.533   0.182  0.00  0.00    +0.083 A 
ATOM     15  C   LIG    1        5.073  -1.516   0.236  0.00  0.00    +0.036 A 
ATOM     16  C   LIG    1        4.724  -2.830   0.010  0.00  0.00    +0.111 A 
ATOM     17  N   LIG    1        3.468  -3.220  -0.262  0.00  0.00    -0.261 NA
ATOM     18  C   LIG    1        2.516  -2.250  -0.309  0.00  0.00    +0.134 A 
BRANCH  14  19
ATOM     19  C   LIG    1        4.540   0.856   0.439  0.00  0.00    +0.339 C 
ATOM     20  O   LIG    1        5.686   1.181   0.694  0.00  0.00    -0.245 OA
BRANCH  19  21
ATOM     21  O   LIG    1        3.575   1.796   0.371  0.00  0.00    -0.477 OA
ATOM     22  H   LIG    1        4.072   2.623   0.563  0.00  0.00    +0.295 HD
ENDBRANCH  19  21
ENDBRANCH  14  19
ENDBRANCH  11  13
ENDBRANCH   5  11
BRANCH   7  23
ATOM     23  C   LIG    1       -2.610  -1.716  -1.062  0.00  0.00    +0.153 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -3.057  -2.404   0.216  0.00  0.00    +0.136 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -4.154  -3.384  -0.092  0.00  0.00    +0.392 C 
ATOM     26  F   LIG    1       -3.745  -4.325  -0.967  0.00  0.00    -0.171 F 
ATOM     27  F   LIG    1       -5.222  -2.755  -0.629  0.00  0.00    -0.171 F 
ATOM     28  F   LIG    1       -4.569  -4.010   1.029  0.00  0.00    -0.171 F 
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH   7  23
TORSDOF 7