REMARK  Name = BDB052729
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.772   1.096  -1.668  0.00  0.00    +0.135 A 
ATOM      2  C   LIG    1        1.848   1.155  -0.830  0.00  0.00    +0.079 A 
ATOM      3  C   LIG    1        2.835   1.399  -1.791  0.00  0.00    +0.102 A 
ATOM      4  C   LIG    1        4.061   1.497  -1.088  0.00  0.00    +0.051 A 
ATOM      5  C   LIG    1        3.928   1.315   0.308  0.00  0.00    +0.077 A 
ATOM      6  N   LIG    1        2.527   1.498  -3.074  0.00  0.00    -0.172 NA
ATOM      7  S   LIG    1        2.257   1.028   0.863  0.00  0.00    -0.079 S 
ATOM      8  N   LIG    1        1.159   1.298  -2.996  0.00  0.00    -0.262 N 
ATOM      9  H   LIG    1        0.570   1.315  -3.827  0.00  0.00    +0.190 HD
ENDROOT
BRANCH   1  12
ATOM     10  O   LIG    1       -1.451   1.062  -3.381  0.00  0.00    -0.270 OA
ATOM     11  C   LIG    1       -1.577   0.852  -2.176  0.00  0.00    +0.249 C 
ATOM     12  N   LIG    1       -0.534   0.869  -1.266  0.00  0.00    -0.266 N 
ATOM     13  H   LIG    1       -0.710   0.779  -0.272  0.00  0.00    +0.157 HD
BRANCH  11  14
ATOM     14  C   LIG    1       -2.928   0.585  -1.611  0.00  0.00    +0.037 A 
ATOM     15  C   LIG    1       -4.037   1.151  -2.241  0.00  0.00    +0.015 A 
ATOM     16  C   LIG    1       -5.322   0.923  -1.737  0.00  0.00    +0.024 A 
ATOM     17  C   LIG    1       -5.546   0.115  -0.609  0.00  0.00    +0.030 A 
ATOM     18  C   LIG    1       -4.416  -0.445   0.005  0.00  0.00    +0.024 A 
ATOM     19  C   LIG    1       -3.122  -0.225  -0.489  0.00  0.00    +0.015 A 
BRANCH  17  20
ATOM     20  N   LIG    1       -6.854  -0.068  -0.139  0.00  0.00    -0.326 N 
ATOM     21  C   LIG    1       -7.769  -0.696  -1.127  0.00  0.00    +0.133 C 
ATOM     22  C   LIG    1       -9.220  -0.621  -0.624  0.00  0.00    +0.178 C 
ATOM     23  O   LIG    1       -9.365  -1.216   0.676  0.00  0.00    -0.377 OA
ATOM     24  C   LIG    1       -8.522  -0.539   1.621  0.00  0.00    +0.178 C 
ATOM     25  C   LIG    1       -7.043  -0.633   1.215  0.00  0.00    +0.133 C 
ENDBRANCH  17  20
ENDBRANCH  11  14
ENDBRANCH   1  12
BRANCH   5  26
ATOM     26  C   LIG    1        4.965   1.341   1.340  0.00  0.00    +0.251 C 
ATOM     27  N   LIG    1        6.259   1.254   0.865  0.00  0.00    -0.307 N 
ATOM     28  H   LIG    1        6.409   0.978  -0.093  0.00  0.00    +0.149 HD
ATOM     29  O   LIG    1        4.730   1.422   2.544  0.00  0.00    -0.270 OA
BRANCH  27  30
ATOM     30  C   LIG    1        7.386   1.115   1.759  0.00  0.00    +0.139 C 
BRANCH  30  31
ATOM     31  C   LIG    1        7.808  -0.328   1.863  0.00  0.00    -0.030 A 
ATOM     32  C   LIG    1        8.841  -0.833   1.061  0.00  0.00    +0.005 A 
ATOM     33  C   LIG    1        9.209  -2.177   1.145  0.00  0.00    +0.000 A 
ATOM     34  C   LIG    1        8.544  -3.029   2.025  0.00  0.00    +0.000 A 
ATOM     35  C   LIG    1        7.509  -2.540   2.820  0.00  0.00    +0.000 A 
ATOM     36  C   LIG    1        7.141  -1.197   2.738  0.00  0.00    +0.005 A 
ENDBRANCH  30  31
ENDBRANCH  27  30
ENDBRANCH   5  26
TORSDOF 6