REMARK  Name = BDB049776
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.177  -0.268   0.316  0.00  0.00    +0.036 A 
ATOM      2  C   LIG    1       -0.531   0.099  -0.986  0.00  0.00    +0.069 A 
ATOM      3  C   LIG    1       -1.808  -0.178  -1.495  0.00  0.00    +0.132 A 
ATOM      4  C   LIG    1       -2.796  -0.760  -0.688  0.00  0.00    +0.049 A 
ATOM      5  C   LIG    1       -2.445  -1.109   0.625  0.00  0.00    +0.016 A 
ATOM      6  C   LIG    1       -1.161  -0.853   1.123  0.00  0.00    +0.024 A 
ENDROOT
BRANCH   4   7
ATOM      7  C   LIG    1       -4.160  -1.053  -1.145  0.00  0.00    +0.113 A 
ATOM      8  S   LIG    1       -5.115   0.150  -1.921  0.00  0.00    -0.067 S 
ATOM      9  C   LIG    1       -6.432  -0.950  -2.027  0.00  0.00    +0.040 A 
ATOM     10  C   LIG    1       -6.061  -2.158  -1.436  0.00  0.00    +0.079 A 
ATOM     11  C   LIG    1       -6.996  -3.213  -1.404  0.00  0.00    +0.029 A 
ATOM     12  C   LIG    1       -8.266  -3.034  -1.962  0.00  0.00    +0.002 A 
ATOM     13  C   LIG    1       -8.614  -1.821  -2.546  0.00  0.00    +0.001 A 
ATOM     14  C   LIG    1       -7.705  -0.758  -2.588  0.00  0.00    +0.017 A 
ATOM     15  N   LIG    1       -4.776  -2.197  -0.921  0.00  0.00    -0.239 NA
ENDBRANCH   4   7
BRANCH   1  16
ATOM     16  N   LIG    1        1.082   0.040   0.879  0.00  0.00    -0.299 N 
ATOM     17  H   LIG    1        1.228  -0.456   1.753  0.00  0.00    +0.154 HD
BRANCH  16  26
ATOM     18  C   LIG    1        5.683   1.898   2.098  0.00  0.00    +0.164 A 
ATOM     19  C   LIG    1        4.463   1.902   2.793  0.00  0.00    +0.162 A 
ATOM     20  C   LIG    1        3.339   1.332   2.193  0.00  0.00    +0.062 A 
ATOM     21  C   LIG    1        3.412   0.758   0.897  0.00  0.00    +0.044 A 
ATOM     22  C   LIG    1        4.627   0.781   0.203  0.00  0.00    +0.080 A 
ATOM     23  N   LIG    1        4.765   0.282  -1.028  0.00  0.00    -0.235 NA
ATOM     24  C   LIG    1        3.673  -0.244  -1.591  0.00  0.00    +0.223 A 
ATOM     25  N   LIG    1        2.464  -0.333  -1.033  0.00  0.00    -0.220 NA
ATOM     26  C   LIG    1        2.334   0.156   0.214  0.00  0.00    +0.134 A 
ATOM     27  C   LIG    1        5.741   1.343   0.815  0.00  0.00    +0.078 A 
BRANCH  18  29
ATOM     28  C   LIG    1        7.998   2.496   2.070  0.00  0.00    +0.277 C 
ATOM     29  O   LIG    1        6.750   2.463   2.750  0.00  0.00    -0.491 OA
ENDBRANCH  18  29
BRANCH  19  30
ATOM     30  O   LIG    1        4.475   2.469   4.041  0.00  0.00    -0.491 OA
ATOM     31  C   LIG    1        3.227   2.666   4.691  0.00  0.00    +0.277 C 
ENDBRANCH  19  30
ENDBRANCH  16  26
ENDBRANCH   1  16
BRANCH   3  32
ATOM     32  O   LIG    1       -2.083   0.177  -2.793  0.00  0.00    -0.494 OA
ATOM     33  C   LIG    1       -1.483  -0.751  -3.699  0.00  0.00    +0.277 C 
ENDBRANCH   3  32
TORSDOF 6