REMARK  Name = BDB039890
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.555  -1.946   1.265  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1        1.377  -1.243   1.971  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.826  -1.976   0.071  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1        1.190  -2.617  -0.904  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -0.374  -1.161   0.112  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1       -1.092  -1.028  -1.049  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1       -2.160  -0.230  -0.790  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1       -2.161   0.164   0.537  0.00  0.00    +0.033 A 
ATOM      9  C   LIG    1       -3.197   1.002   0.993  0.00  0.00    +0.067 A 
ATOM     10  C   LIG    1       -4.176   1.390   0.041  0.00  0.00    +0.036 A 
ATOM     11  C   LIG    1       -4.175   0.968  -1.304  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1       -3.123   0.143  -1.728  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1       -1.006  -0.440   1.112  0.00  0.00    +0.063 A 
BRANCH   9  14
ATOM     14  C   LIG    1       -3.270   1.526   2.401  0.00  0.00    +0.418 C 
ATOM     15  F   LIG    1       -2.470   2.612   2.590  0.00  0.00    -0.166 F 
ATOM     16  F   LIG    1       -2.874   0.609   3.328  0.00  0.00    -0.166 F 
ATOM     17  F   LIG    1       -4.521   1.911   2.775  0.00  0.00    -0.166 F 
ENDBRANCH   9  14
BRANCH  11  18
ATOM     18  N   LIG    1       -5.190   1.415  -2.170  0.00  0.00    -0.336 N 
ATOM     19  C   LIG    1       -6.555   1.142  -1.701  0.00  0.00    +0.129 C 
ATOM     20  C   LIG    1       -5.004   1.220  -3.609  0.00  0.00    +0.129 C 
ENDBRANCH  11  18
ENDBRANCH   3   5
BRANCH   1  21
ATOM     21  S   LIG    1        3.064  -2.617   1.434  0.00  0.00    +0.078 S 
ATOM     22  O   LIG    1        3.590  -2.109   2.686  0.00  0.00    -0.150 OA
ATOM     23  O   LIG    1        2.953  -4.043   1.215  0.00  0.00    -0.150 OA
BRANCH  21  25
ATOM     24  C   LIG    1        4.123  -0.509   0.021  0.00  0.00    +0.147 A 
ATOM     25  C   LIG    1        4.020  -1.898   0.132  0.00  0.00    +0.150 A 
ATOM     26  C   LIG    1        4.684  -2.734  -0.772  0.00  0.00    +0.032 A 
ATOM     27  C   LIG    1        5.445  -2.175  -1.799  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1        5.535  -0.788  -1.926  0.00  0.00    +0.004 A 
ATOM     29  C   LIG    1        4.869   0.044  -1.024  0.00  0.00    +0.047 A 
BRANCH  24  30
ATOM     30  O   LIG    1        3.424   0.305   0.872  0.00  0.00    -0.490 OA
BRANCH  30  32
ATOM     31  C   LIG    1        3.489   1.675   2.824  0.00  0.00    +0.048 C 
ATOM     32  C   LIG    1        4.302   1.108   1.674  0.00  0.00    +0.226 C 
ENDBRANCH  30  32
ENDBRANCH  24  30
ENDBRANCH  21  25
ENDBRANCH   1  21
TORSDOF 7