REMARK  Name = BDB020572
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.614   0.884   0.476  0.00  0.00    +0.094 A 
ATOM      2  C   LIG    1       -1.547   1.647  -0.188  0.00  0.00    +0.064 A 
ATOM      3  C   LIG    1       -1.542   2.971  -0.834  0.00  0.00    +0.163 C 
ATOM      4  N   LIG    1       -2.849   3.588  -0.649  0.00  0.00    -0.297 N 
ATOM      5  C   LIG    1       -4.026   2.856  -0.790  0.00  0.00    +0.238 C 
ATOM      6  C   LIG    1       -3.916   1.329  -0.824  0.00  0.00    +0.171 C 
ATOM      7  C   LIG    1       -4.030   0.843  -2.265  0.00  0.00    +0.041 C 
ATOM      8  O   LIG    1       -5.128   3.395  -0.917  0.00  0.00    -0.273 OA
ATOM      9  C   LIG    1       -2.912   5.034  -0.766  0.00  0.00    +0.132 C 
ATOM     10  N   LIG    1       -2.679   0.874  -0.208  0.00  0.00    -0.318 N 
ATOM     11  C   LIG    1       -2.410  -0.311   0.432  0.00  0.00    +0.115 A 
ATOM     12  N   LIG    1       -1.155  -0.322   0.840  0.00  0.00    -0.232 NA
ENDROOT
BRANCH   1  21
ATOM     13  C   LIG    1        3.995  -1.012  -0.741  0.00  0.00    +0.080 A 
ATOM     14  N   LIG    1        2.739  -1.418  -1.033  0.00  0.00    -0.254 NA
ATOM     15  C   LIG    1        1.711  -0.687  -0.535  0.00  0.00    +0.120 A 
ATOM     16  C   LIG    1        1.844   0.469   0.249  0.00  0.00    +0.009 A 
ATOM     17  C   LIG    1        3.167   0.867   0.535  0.00  0.00    -0.014 A 
ATOM     18  C   LIG    1        3.392   2.012   1.318  0.00  0.00    +0.008 A 
ATOM     19  C   LIG    1        2.328   2.759   1.819  0.00  0.00    +0.001 A 
ATOM     20  C   LIG    1        1.019   2.377   1.537  0.00  0.00    +0.011 A 
ATOM     21  C   LIG    1        0.763   1.246   0.749  0.00  0.00    +0.011 A 
ATOM     22  C   LIG    1        4.242   0.116   0.035  0.00  0.00    +0.037 A 
BRANCH  13  26
ATOM     23  C   LIG    1        8.508  -3.329  -2.316  0.00  0.00    +0.073 C 
ATOM     24  C   LIG    1        7.091  -2.957  -2.060  0.00  0.00    +0.076 A 
ATOM     25  S   LIG    1        6.723  -1.565  -1.127  0.00  0.00    -0.071 S 
ATOM     26  C   LIG    1        5.040  -1.867  -1.318  0.00  0.00    +0.057 A 
ATOM     27  C   LIG    1        4.892  -3.013  -2.083  0.00  0.00    +0.128 A 
ATOM     28  N   LIG    1        6.055  -3.630  -2.506  0.00  0.00    -0.252 NA
ENDBRANCH  13  26
ENDBRANCH   1  21
BRANCH  11  29
ATOM     29  C   LIG    1       -3.412  -1.417   0.640  0.00  0.00    +0.060 C 
ATOM     30  C   LIG    1       -4.098  -1.284   2.005  0.00  0.00    +0.039 C 
ATOM     31  C   LIG    1       -3.220  -1.801   3.136  0.00  0.00    +0.160 C 
ATOM     32  O   LIG    1       -2.837  -3.151   2.881  0.00  0.00    -0.380 OA
ATOM     33  C   LIG    1       -2.008  -3.248   1.723  0.00  0.00    +0.160 C 
ATOM     34  C   LIG    1       -2.772  -2.804   0.480  0.00  0.00    +0.039 C 
ENDBRANCH  11  29
TORSDOF 3