REMARK  Name = BDB052897
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.591  -0.387  -1.161  0.00  0.00    +0.132 C 
ATOM      2  C   LIG    1       -2.363   0.574  -0.212  0.00  0.00    +0.078 C 
ATOM      3  C   LIG    1       -3.785   0.654  -0.625  0.00  0.00    +0.025 A 
ATOM      4  C   LIG    1       -4.156   0.308  -1.899  0.00  0.00    +0.152 A 
ATOM      5  N   LIG    1       -5.500   0.530  -1.971  0.00  0.00    -0.260 N 
ATOM      6  H   LIG    1       -6.104   0.388  -2.772  0.00  0.00    +0.191 HD
ATOM      7  N   LIG    1       -6.028   0.993  -0.817  0.00  0.00    -0.180 NA
ATOM      8  N   LIG    1       -3.400  -0.143  -2.918  0.00  0.00    -0.237 NA
ATOM      9  C   LIG    1       -4.971   1.076  -0.000  0.00  0.00    +0.140 A 
ATOM     10  C   LIG    1       -2.170  -0.446  -2.595  0.00  0.00    +0.031 C 
ATOM     11  C   LIG    1       -1.289  -0.993  -3.697  0.00  0.00    +0.061 C 
ENDROOT
BRANCH   2  12
ATOM     12  C   LIG    1       -2.182   0.211   1.253  0.00  0.00    -0.002 A 
ATOM     13  S   LIG    1       -2.740  -1.283   1.894  0.00  0.00    -0.101 S 
ATOM     14  C   LIG    1       -2.154  -0.912   3.454  0.00  0.00    +0.045 A 
ATOM     15  C   LIG    1       -1.541   0.319   3.497  0.00  0.00    +0.008 A 
ATOM     16  C   LIG    1       -1.559   0.968   2.229  0.00  0.00    +0.012 A 
ENDBRANCH   2  12
BRANCH   1  19
ATOM     17  N   LIG    1        0.583  -0.610  -0.108  0.00  0.00    -0.285 N 
ATOM     18  H   LIG    1        0.059  -1.213   0.518  0.00  0.00    +0.155 HD
ATOM     19  C   LIG    1       -0.124   0.019  -1.121  0.00  0.00    +0.227 C 
ATOM     20  O   LIG    1        0.325   0.848  -1.905  0.00  0.00    -0.275 OA
BRANCH  17  24
ATOM     21  C   LIG    1        4.643  -0.234   1.012  0.00  0.00    +0.120 A 
ATOM     22  C   LIG    1        3.750  -1.020   1.740  0.00  0.00    +0.047 A 
ATOM     23  C   LIG    1        2.412  -1.129   1.349  0.00  0.00    +0.027 A 
ATOM     24  C   LIG    1        1.945  -0.449   0.219  0.00  0.00    +0.034 A 
ATOM     25  C   LIG    1        2.840   0.336  -0.509  0.00  0.00    +0.027 A 
ATOM     26  C   LIG    1        4.181   0.443  -0.115  0.00  0.00    +0.047 A 
BRANCH  21  28
ATOM     27  C   LIG    1        6.865   0.576   0.791  0.00  0.00    +0.277 C 
ATOM     28  O   LIG    1        5.919  -0.213   1.501  0.00  0.00    -0.495 OA
ENDBRANCH  21  28
ENDBRANCH  17  24
ENDBRANCH   1  19
TORSDOF 4