REMARK  Name = BDB023927
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -5.032   5.529  -1.399  0.00  0.00    +0.129 C 
ATOM      2  N   LIG    1       -4.771   4.158  -1.031  0.00  0.00    -0.302 N 
ATOM      3  H   LIG    1       -5.541   3.684  -0.588  0.00  0.00    +0.150 HD
ATOM      4  C   LIG    1       -3.534   3.817  -0.544  0.00  0.00    +0.302 C 
ATOM      5  N   LIG    1       -3.364   2.480  -0.225  0.00  0.00    -0.281 N 
ATOM      6  C   LIG    1       -2.140   2.164   0.539  0.00  0.00    +0.148 C 
ATOM      7  C   LIG    1       -1.823   0.713   0.474  0.00  0.00    +0.018 A 
ATOM      8  C   LIG    1       -0.704  -0.015   0.956  0.00  0.00    +0.098 A 
ATOM      9  N   LIG    1       -0.819  -1.319   0.659  0.00  0.00    -0.170 NA
ATOM     10  N   LIG    1       -1.982  -1.425  -0.017  0.00  0.00    -0.264 N 
ATOM     11  C   LIG    1       -2.624  -0.230  -0.131  0.00  0.00    +0.046 A 
ATOM     12  C   LIG    1       -3.902   0.076  -0.812  0.00  0.00    +0.074 C 
ATOM     13  C   LIG    1       -4.417   1.442  -0.311  0.00  0.00    +0.116 C 
ATOM     14  O   LIG    1       -2.642   4.651  -0.411  0.00  0.00    -0.253 OA
ENDROOT
BRANCH   8  15
ATOM     15  C   LIG    1        0.456   0.495   1.684  0.00  0.00    +0.012 A 
ATOM     16  C   LIG    1        1.779   0.360   1.177  0.00  0.00    +0.009 A 
ATOM     17  C   LIG    1        2.856   0.885   1.922  0.00  0.00    -0.014 A 
ATOM     18  C   LIG    1        4.166   0.764   1.431  0.00  0.00    +0.037 A 
ATOM     19  C   LIG    1        4.393   0.132   0.213  0.00  0.00    +0.080 A 
ATOM     20  N   LIG    1        3.382  -0.378  -0.526  0.00  0.00    -0.254 NA
ATOM     21  C   LIG    1        2.606   1.525   3.147  0.00  0.00    +0.008 A 
ATOM     22  C   LIG    1        1.309   1.650   3.640  0.00  0.00    +0.001 A 
ATOM     23  C   LIG    1        2.123  -0.257  -0.035  0.00  0.00    +0.120 A 
ATOM     24  C   LIG    1        0.238   1.137   2.913  0.00  0.00    +0.011 A 
BRANCH  19  25
ATOM     25  C   LIG    1        5.716  -0.049  -0.394  0.00  0.00    +0.057 A 
ATOM     26  S   LIG    1        7.174   0.511   0.329  0.00  0.00    -0.071 S 
ATOM     27  C   LIG    1        8.080  -0.106  -0.991  0.00  0.00    +0.076 A 
ATOM     28  C   LIG    1        9.559   0.049  -1.017  0.00  0.00    +0.073 C 
ATOM     29  N   LIG    1        7.380  -0.699  -1.931  0.00  0.00    -0.252 NA
ATOM     30  C   LIG    1        6.039  -0.666  -1.593  0.00  0.00    +0.128 A 
ENDBRANCH  19  25
ENDBRANCH   8  15
BRANCH  10  31
ATOM     31  C   LIG    1       -2.384  -2.719  -0.552  0.00  0.00    +0.112 C 
ATOM     32  C   LIG    1       -2.400  -3.813   0.516  0.00  0.00    +0.055 C 
ATOM     33  C   LIG    1       -2.890  -5.129  -0.079  0.00  0.00    +0.162 C 
ATOM     34  O   LIG    1       -2.704  -5.205  -1.494  0.00  0.00    -0.380 OA
ATOM     35  C   LIG    1       -1.463  -4.642  -1.908  0.00  0.00    +0.162 C 
ATOM     36  C   LIG    1       -1.510  -3.128  -1.747  0.00  0.00    +0.055 C 
ENDBRANCH  10  31
TORSDOF 3