REMARK  Name = BDB012253
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.732  -0.245  -0.509  0.00  0.00    +0.073 C 
ATOM      2  C   LIG    1       -0.328   0.430  -1.390  0.00  0.00    +0.023 C 
ATOM      3  C   LIG    1       -1.705  -0.206  -1.208  0.00  0.00    +0.015 C 
ATOM      4  C   LIG    1       -2.137  -0.210   0.264  0.00  0.00    +0.077 C 
ATOM      5  C   LIG    1       -1.078  -0.891   1.141  0.00  0.00    +0.015 C 
ATOM      6  C   LIG    1        0.298  -0.253   0.960  0.00  0.00    +0.023 C 
ENDROOT
BRANCH   4   7
ATOM      7  C   LIG    1       -3.462  -0.871   0.419  0.00  0.00    +0.221 A 
ATOM      8  O   LIG    1       -4.537  -0.063   0.674  0.00  0.00    -0.420 OA
ATOM      9  C   LIG    1       -5.560  -0.976   0.749  0.00  0.00    +0.248 A 
ATOM     10  N   LIG    1       -5.143  -2.212   0.559  0.00  0.00    -0.107 NA
ATOM     11  N   LIG    1       -3.783  -2.144   0.343  0.00  0.00    -0.112 NA
BRANCH   9  12
ATOM     12  C   LIG    1       -6.899  -0.468   1.018  0.00  0.00    +0.038 A 
ATOM     13  C   LIG    1       -7.153   0.902   1.192  0.00  0.00    +0.013 A 
ATOM     14  C   LIG    1       -8.448   1.361   1.448  0.00  0.00    +0.001 A 
ATOM     15  C   LIG    1       -9.505   0.458   1.533  0.00  0.00    +0.000 A 
ATOM     16  C   LIG    1       -9.270  -0.904   1.363  0.00  0.00    +0.001 A 
ATOM     17  C   LIG    1       -7.976  -1.363   1.107  0.00  0.00    +0.013 A 
ENDBRANCH   9  12
ENDBRANCH   4   7
BRANCH   1  20
ATOM     18  O   LIG    1        2.604  -0.663  -2.586  0.00  0.00    -0.276 OA
ATOM     19  C   LIG    1        2.856   0.164  -1.717  0.00  0.00    +0.214 C 
ATOM     20  N   LIG    1        2.018   0.421  -0.649  0.00  0.00    -0.312 N 
ATOM     21  H   LIG    1        2.200   1.242  -0.086  0.00  0.00    +0.149 HD
BRANCH  19  22
ATOM     22  C   LIG    1        4.085   1.050  -1.730  0.00  0.00    +0.107 C 
BRANCH  22  23
ATOM     23  C   LIG    1        5.198   0.518  -2.627  0.00  0.00    +0.086 C 
BRANCH  23  24
ATOM     24  S   LIG    1        6.089  -0.894  -1.898  0.00  0.00    -0.087 S 
BRANCH  24  25
ATOM     25  C   LIG    1        7.106  -0.107  -0.733  0.00  0.00    +0.169 A 
ATOM     26  N   LIG    1        7.883  -0.994  -0.056  0.00  0.00    -0.302 N 
ATOM     27  H   LIG    1        7.814  -1.977  -0.267  0.00  0.00    +0.171 HD
ATOM     28  C   LIG    1        8.757  -0.597   0.908  0.00  0.00    +0.252 A 
ATOM     29  O   LIG    1        9.466  -1.370   1.539  0.00  0.00    -0.268 OA
ATOM     30  C   LIG    1        8.796   0.854   1.151  0.00  0.00    +0.090 A 
ATOM     31  C   LIG    1        7.985   1.626   0.423  0.00  0.00    +0.119 A 
ATOM     32  N   LIG    1        7.117   1.169  -0.535  0.00  0.00    -0.232 NA
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH  19  22
ENDBRANCH   1  20
TORSDOF 7