REMARK  Name = BDB023113
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.448   2.548   0.096  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.779   3.269   0.328  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -1.076   1.250  -0.267  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.891   0.354  -0.428  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.359   1.078  -0.391  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        0.829  -0.193  -0.616  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.183  -0.129  -0.700  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        2.611   1.177  -0.530  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        3.987   1.423  -0.592  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        4.876   0.366  -0.813  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        4.417  -0.951  -0.971  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        4.464   2.666  -0.441  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        3.035  -1.210  -0.924  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        1.436   1.951  -0.334  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        5.330  -2.002  -1.207  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1        6.714  -2.056  -0.828  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1        6.647  -3.559  -1.117  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1        5.133  -3.401  -0.945  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -3.020   3.083   0.170  0.00  0.00    +0.078 S 
ATOM     20  O   LIG    1       -2.914   4.423   0.716  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -3.616   2.872  -1.129  0.00  0.00    -0.150 OA
BRANCH  19  23
ATOM     22  C   LIG    1       -4.752   1.145   1.176  0.00  0.00    +0.147 A 
ATOM     23  C   LIG    1       -3.743   2.074   1.434  0.00  0.00    +0.150 A 
ATOM     24  C   LIG    1       -3.266   2.249   2.745  0.00  0.00    +0.032 A 
ATOM     25  C   LIG    1       -3.791   1.490   3.791  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1       -4.801   0.567   3.535  0.00  0.00    +0.004 A 
ATOM     27  C   LIG    1       -5.287   0.402   2.236  0.00  0.00    +0.047 A 
BRANCH  22  28
ATOM     28  O   LIG    1       -5.273   1.018  -0.079  0.00  0.00    -0.490 OA
BRANCH  28  30
ATOM     29  C   LIG    1       -5.256  -0.264  -2.093  0.00  0.00    +0.048 C 
ATOM     30  C   LIG    1       -5.232  -0.324  -0.576  0.00  0.00    +0.226 C 
ENDBRANCH  28  30
ENDBRANCH  22  28
ENDBRANCH  19  23
ENDBRANCH   1  19
TORSDOF 6