REMARK  Name = BDB003237
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -4.222  -2.633   1.990  0.00  0.00    +0.105 C 
ATOM      2  N   LIG    1       -2.860  -2.148   1.768  0.00  0.00    -0.296 NA
ATOM      3  C   LIG    1       -1.952  -3.099   1.085  0.00  0.00    +0.020 C 
ATOM      4  C   LIG    1       -1.897  -4.450   1.838  0.00  0.00    +0.028 C 
ATOM      5  C   LIG    1       -2.337  -3.399  -0.383  0.00  0.00    +0.028 C 
ATOM      6  C   LIG    1       -0.517  -2.500   1.147  0.00  0.00    +0.058 C 
ATOM      7  C   LIG    1       -0.404  -1.055   0.719  0.00  0.00    -0.026 A 
ATOM      8  C   LIG    1       -1.565  -0.248   0.721  0.00  0.00    +0.010 A 
ATOM      9  C   LIG    1       -1.483   1.083   0.280  0.00  0.00    +0.127 A 
ATOM     10  N   LIG    1       -0.341   1.653  -0.139  0.00  0.00    -0.224 NA
ATOM     11  C   LIG    1        0.752   0.874  -0.085  0.00  0.00    +0.113 A 
ATOM     12  S   LIG    1        2.250   1.513  -0.572  0.00  0.00    -0.063 S 
ATOM     13  C   LIG    1        3.063   0.046  -0.249  0.00  0.00    +0.083 A 
ATOM     14  C   LIG    1        2.195  -0.895   0.277  0.00  0.00    +0.052 A 
ATOM     15  C   LIG    1        0.825  -0.447   0.336  0.00  0.00    +0.033 A 
ATOM     16  C   LIG    1       -2.912  -0.833   1.095  0.00  0.00    +0.123 C 
ENDROOT
BRANCH   9  17
ATOM     17  N   LIG    1       -2.659   1.878   0.278  0.00  0.00    -0.311 N 
ATOM     18  C   LIG    1       -2.767   2.704  -0.954  0.00  0.00    +0.134 C 
ATOM     19  C   LIG    1       -2.337   4.159  -0.712  0.00  0.00    +0.178 C 
ATOM     20  O   LIG    1       -3.131   4.817   0.291  0.00  0.00    -0.377 OA
ATOM     21  C   LIG    1       -3.586   3.925   1.322  0.00  0.00    +0.178 C 
ATOM     22  C   LIG    1       -2.675   2.704   1.516  0.00  0.00    +0.134 C 
ENDBRANCH   9  17
BRANCH  14  23
ATOM     23  N   LIG    1        2.623  -2.118   0.688  0.00  0.00    -0.356 N 
ATOM     24  H   LIG    1        2.114  -2.604   1.420  0.00  0.00    +0.142 HD
ATOM     25  H   LIG    1        3.633  -2.246   0.815  0.00  0.00    +0.142 HD
ENDBRANCH  14  23
BRANCH  13  26
ATOM     26  C   LIG    1        4.503  -0.083  -0.431  0.00  0.00    +0.202 C 
ATOM     27  O   LIG    1        5.196  -0.839   0.254  0.00  0.00    -0.286 OA
BRANCH  26  28
ATOM     28  C   LIG    1        5.213   0.688  -1.488  0.00  0.00    +0.023 A 
ATOM     29  C   LIG    1        4.707   0.778  -2.791  0.00  0.00    +0.013 A 
ATOM     30  C   LIG    1        5.412   1.491  -3.764  0.00  0.00    +0.016 A 
ATOM     31  C   LIG    1        6.625   2.098  -3.437  0.00  0.00    +0.018 A 
ATOM     32 BR   LIG    1        7.577   3.060  -4.756  0.00  0.00    -0.050 Br
ATOM     33  C   LIG    1        7.146   1.993  -2.148  0.00  0.00    +0.016 A 
ATOM     34  C   LIG    1        6.443   1.281  -1.173  0.00  0.00    +0.013 A 
ENDBRANCH  26  28
ENDBRANCH  13  26
TORSDOF 4