REMARK  Name = BDB050201
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        3.878  -2.825  -1.598  0.00  0.00    -0.275 OA
ATOM      2  C   LIG    1        2.868  -2.167  -1.345  0.00  0.00    +0.220 C 
ATOM      3  N   LIG    1        2.847  -0.929  -0.694  0.00  0.00    -0.271 N 
ATOM      4  C   LIG    1        1.628  -0.467  -0.021  0.00  0.00    +0.118 C 
ATOM      5  C   LIG    1        0.292  -0.889  -0.671  0.00  0.00    +0.021 C 
ATOM      6  C   LIG    1        0.360  -2.402  -0.918  0.00  0.00    +0.013 C 
ATOM      7  C   LIG    1       -0.900  -2.986  -1.554  0.00  0.00    +0.075 C 
ATOM      8  S   LIG    1       -2.348  -2.801  -0.491  0.00  0.00    -0.139 S 
ATOM      9  C   LIG    1       -2.313  -0.969  -0.229  0.00  0.00    +0.127 C 
ATOM     10  C   LIG    1       -3.475  -0.585   0.686  0.00  0.00    +0.013 A 
ATOM     11  C   LIG    1       -4.389   0.186  -0.044  0.00  0.00    +0.039 A 
ATOM     12  C   LIG    1       -5.551   0.705   0.492  0.00  0.00    +0.024 A 
ATOM     13  C   LIG    1       -5.817   0.433   1.831  0.00  0.00    +0.003 A 
ATOM     14  C   LIG    1       -4.929  -0.348   2.587  0.00  0.00    +0.016 A 
ATOM     15  N   LIG    1       -3.966   0.340  -1.352  0.00  0.00    -0.284 N 
ATOM     16  H   LIG    1       -4.454   0.850  -2.074  0.00  0.00    +0.155 HD
ATOM     17  C   LIG    1       -3.756  -0.865   2.017  0.00  0.00    +0.025 A 
ATOM     18 BR   LIG    1       -2.648  -1.937   3.114  0.00  0.00    -0.050 Br
ATOM     19  C   LIG    1       -2.754  -0.294  -1.572  0.00  0.00    +0.238 C 
ATOM     20  O   LIG    1       -2.158  -0.290  -2.639  0.00  0.00    -0.274 OA
ATOM     21  C   LIG    1       -0.912  -0.457   0.236  0.00  0.00    +0.053 C 
ATOM     22  C   LIG    1        1.537  -2.681  -1.847  0.00  0.00    +0.101 C 
ENDROOT
BRANCH   3  23
ATOM     23  C   LIG    1        4.079  -0.228  -0.401  0.00  0.00    +0.039 A 
ATOM     24  C   LIG    1        4.182   0.656   0.685  0.00  0.00    +0.061 A 
ATOM     25  C   LIG    1        5.372   1.339   0.939  0.00  0.00    +0.125 A 
ATOM     26  F   LIG    1        5.439   2.166   1.991  0.00  0.00    -0.205 F 
ATOM     27  C   LIG    1        6.485   1.177   0.128  0.00  0.00    +0.038 A 
ATOM     28  C   LIG    1        6.404   0.317  -0.959  0.00  0.00    +0.005 A 
ATOM     29  C   LIG    1        5.213  -0.373  -1.220  0.00  0.00    +0.024 A 
ENDBRANCH   3  23
BRANCH  21  30
ATOM     30  C   LIG    1       -0.901   1.055   0.516  0.00  0.00    -0.042 A 
ATOM     31  C   LIG    1       -0.951   1.513   1.843  0.00  0.00    +0.005 A 
ATOM     32  C   LIG    1       -0.952   2.880   2.131  0.00  0.00    +0.015 A 
ATOM     33  C   LIG    1       -0.899   3.805   1.094  0.00  0.00    +0.018 A 
ATOM     34 BR   LIG    1       -0.904   5.654   1.481  0.00  0.00    -0.050 Br
ATOM     35  C   LIG    1       -0.840   3.375  -0.228  0.00  0.00    +0.015 A 
ATOM     36  C   LIG    1       -0.839   2.007  -0.516  0.00  0.00    +0.005 A 
ENDBRANCH  21  30
TORSDOF 2