REMARK  Name = BDB054522
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.821  -3.103   0.449  0.00  0.00    +0.176 C 
ENDROOT
BRANCH   1   2
ATOM      2  C   LIG    1       -0.390  -2.726   0.495  0.00  0.00    +0.238 A 
ATOM      3  O   LIG    1        0.508  -3.725   0.719  0.00  0.00    -0.337 OA
ATOM      4  N   LIG    1        1.766  -3.130   0.732  0.00  0.00    -0.056 NA
ATOM      5  C   LIG    1        1.511  -1.832   0.491  0.00  0.00    +0.202 A 
ATOM      6  N   LIG    1        0.166  -1.540   0.379  0.00  0.00    -0.191 NA
BRANCH   5   7
ATOM      7  C   LIG    1        2.541  -0.804   0.376  0.00  0.00    +0.026 A 
ATOM      8  C   LIG    1        3.874  -1.074   0.720  0.00  0.00    +0.061 A 
ATOM      9  C   LIG    1        4.859  -0.083   0.610  0.00  0.00    +0.162 A 
ATOM     10  C   LIG    1        4.508   1.202   0.148  0.00  0.00    +0.162 A 
ATOM     11  C   LIG    1        3.181   1.471  -0.197  0.00  0.00    +0.050 A 
ATOM     12  C   LIG    1        2.207   0.475  -0.084  0.00  0.00    +0.015 A 
BRANCH   9  13
ATOM     13  O   LIG    1        6.181  -0.266   0.933  0.00  0.00    -0.491 OA
ATOM     14  C   LIG    1        6.598  -1.577   1.288  0.00  0.00    +0.277 C 
ENDBRANCH   9  13
BRANCH  10  15
ATOM     15  O   LIG    1        5.529   2.117   0.075  0.00  0.00    -0.491 OA
ATOM     16  C   LIG    1        5.237   3.387  -0.488  0.00  0.00    +0.277 C 
ENDBRANCH  10  15
ENDBRANCH   5   7
ENDBRANCH   1   2
BRANCH   1  17
ATOM     17  S   LIG    1       -2.447  -3.391  -1.234  0.00  0.00    -0.076 S 
BRANCH  17  19
ATOM     18  N   LIG    1       -2.234  -0.654  -1.771  0.00  0.00    -0.274 N 
ATOM     19  C   LIG    1       -1.912  -1.967  -2.075  0.00  0.00    +0.197 A 
ATOM     20  N   LIG    1       -1.007  -2.006  -3.024  0.00  0.00    -0.122 NA
ATOM     21  N   LIG    1       -0.679  -0.719  -3.346  0.00  0.00    -0.133 NA
ATOM     22  C   LIG    1       -1.404   0.093  -2.601  0.00  0.00    +0.135 A 
ATOM     23  C   LIG    1       -1.404   1.569  -2.737  0.00  0.00    +0.088 C 
BRANCH  18  27
ATOM     24  C   LIG    1       -5.083   0.798   0.997  0.00  0.00    +0.120 A 
ATOM     25  C   LIG    1       -3.830   1.401   0.898  0.00  0.00    +0.047 A 
ATOM     26  C   LIG    1       -2.888   0.925  -0.023  0.00  0.00    +0.030 A 
ATOM     27  C   LIG    1       -3.195  -0.163  -0.848  0.00  0.00    +0.050 A 
ATOM     28  C   LIG    1       -4.452  -0.769  -0.749  0.00  0.00    +0.030 A 
ATOM     29  C   LIG    1       -5.386  -0.285   0.170  0.00  0.00    +0.047 A 
BRANCH  24  31
ATOM     30  C   LIG    1       -5.840   2.275   2.701  0.00  0.00    +0.277 C 
ATOM     31  O   LIG    1       -6.087   1.162   1.851  0.00  0.00    -0.495 OA
ENDBRANCH  24  31
ENDBRANCH  18  27
ENDBRANCH  17  19
ENDBRANCH   1  17
TORSDOF 8