REMARK  Name = BDB052475
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.408  -1.708  -0.521  0.00  0.00    +0.141 A 
ATOM      2  N   LIG    1       -1.054  -1.528  -0.691  0.00  0.00    -0.335 N 
ATOM      3  H   LIG    1       -0.552  -0.671  -0.522  0.00  0.00    +0.167 HD
ATOM      4  C   LIG    1       -0.489  -2.707  -1.101  0.00  0.00    +0.108 A 
ATOM      5  C   LIG    1       -1.567  -3.579  -1.154  0.00  0.00    +0.180 A 
ATOM      6  N   LIG    1       -1.464  -4.876  -1.513  0.00  0.00    -0.233 NA
ATOM      7  C   LIG    1       -0.206  -5.263  -1.819  0.00  0.00    +0.130 A 
ATOM      8  C   LIG    1        0.925  -4.451  -1.787  0.00  0.00    +0.059 A 
ATOM      9 BR   LIG    1        2.599  -5.220  -2.257  0.00  0.00    -0.047 Br
ATOM     10  C   LIG    1        0.821  -3.096  -1.415  0.00  0.00    +0.073 A 
ATOM     11  N   LIG    1       -2.730  -2.960  -0.794  0.00  0.00    -0.208 NA
ENDROOT
BRANCH   1  15
ATOM     12  C   LIG    1       -5.219   1.331   0.792  0.00  0.00    +0.029 A 
ATOM     13  C   LIG    1       -3.908   1.658   0.405  0.00  0.00    +0.024 A 
ATOM     14  C   LIG    1       -2.983   0.691  -0.028  0.00  0.00    +0.013 A 
ATOM     15  C   LIG    1       -3.334  -0.659  -0.081  0.00  0.00    +0.017 A 
ATOM     16  C   LIG    1       -4.629  -1.006   0.307  0.00  0.00    +0.013 A 
ATOM     17  C   LIG    1       -5.544  -0.034   0.741  0.00  0.00    +0.024 A 
BRANCH  12  19
ATOM     18  C   LIG    1       -5.922   3.687   0.809  0.00  0.00    +0.129 C 
ATOM     19  N   LIG    1       -6.121   2.304   1.240  0.00  0.00    -0.336 N 
ATOM     20  C   LIG    1       -7.509   1.922   1.497  0.00  0.00    +0.129 C 
ENDBRANCH  12  19
ENDBRANCH   1  15
BRANCH  10  21
ATOM     21  N   LIG    1        1.946  -2.259  -1.370  0.00  0.00    -0.325 N 
ATOM     22  C   LIG    1        1.923  -1.145  -2.342  0.00  0.00    +0.122 C 
ATOM     23  C   LIG    1        3.280  -0.414  -2.351  0.00  0.00    +0.128 C 
ATOM     24  N   LIG    1        3.621   0.063  -0.962  0.00  0.00    -0.174 NA
ATOM     25  C   LIG    1        3.693  -1.119  -0.032  0.00  0.00    +0.128 C 
ATOM     26  C   LIG    1        2.337  -1.852  -0.004  0.00  0.00    +0.122 C 
BRANCH  24  27
ATOM     27  S   LIG    1        5.005   1.068  -0.947  0.00  0.00    +0.061 S 
ATOM     28  O   LIG    1        6.163   0.212  -1.087  0.00  0.00    -0.153 OA
ATOM     29  O   LIG    1        4.764   2.166  -1.858  0.00  0.00    -0.153 OA
BRANCH  27  30
ATOM     30  C   LIG    1        4.983   1.733   0.698  0.00  0.00    +0.105 A 
ATOM     31  C   LIG    1        5.989   1.394   1.607  0.00  0.00    +0.028 A 
ATOM     32  C   LIG    1        5.952   1.925   2.896  0.00  0.00    +0.002 A 
ATOM     33  C   LIG    1        4.921   2.792   3.266  0.00  0.00    +0.000 A 
ATOM     34  C   LIG    1        3.925   3.136   2.350  0.00  0.00    +0.002 A 
ATOM     35  C   LIG    1        3.954   2.609   1.060  0.00  0.00    +0.028 A 
ENDBRANCH  27  30
ENDBRANCH  24  27
ENDBRANCH  10  21
TORSDOF 5