REMARK  Name = BDB002247
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.072  -0.007  -0.078  0.00  0.00    +0.080 A 
ATOM      2  N   LIG    1       -2.015  -0.536  -0.727  0.00  0.00    -0.212 NA
ATOM      3  C   LIG    1       -1.105   0.341  -1.182  0.00  0.00    +0.271 A 
ATOM      4  N   LIG    1       -1.135   1.681  -1.082  0.00  0.00    -0.208 NA
ATOM      5  C   LIG    1       -2.220   2.187  -0.444  0.00  0.00    +0.149 A 
ATOM      6  C   LIG    1       -3.216   1.365   0.070  0.00  0.00    +0.061 A 
ENDROOT
BRANCH   1   8
ATOM      7  C   LIG    1       -4.668  -0.894   1.696  0.00  0.00    +0.129 A 
ATOM      8  C   LIG    1       -4.070  -0.979   0.416  0.00  0.00    +0.042 A 
ATOM      9  C   LIG    1       -4.442  -2.056  -0.416  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1       -5.387  -3.000  -0.013  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1       -5.981  -2.889   1.236  0.00  0.00    +0.004 A 
ATOM     12  C   LIG    1       -5.624  -1.843   2.088  0.00  0.00    +0.046 A 
BRANCH   7  14
ATOM     13  C   LIG    1       -4.624   0.093   3.874  0.00  0.00    +0.277 C 
ATOM     14  O   LIG    1       -4.260   0.144   2.500  0.00  0.00    -0.494 OA
ENDBRANCH   7  14
ENDBRANCH   1   8
BRANCH   5  15
ATOM     15  C   LIG    1       -2.357   3.693  -0.264  0.00  0.00    +0.434 C 
ATOM     16  F   LIG    1       -2.198   4.079   1.034  0.00  0.00    -0.164 F 
ATOM     17  F   LIG    1       -1.456   4.416  -0.985  0.00  0.00    -0.164 F 
ATOM     18  F   LIG    1       -3.586   4.153  -0.638  0.00  0.00    -0.164 F 
ENDBRANCH   5  15
BRANCH   3  19
ATOM     19  S   LIG    1        0.293  -0.372  -2.037  0.00  0.00    +0.032 S 
ATOM     20  O   LIG    1        1.080  -1.121  -1.069  0.00  0.00    -0.166 OA
ATOM     21  O   LIG    1       -0.195  -1.004  -3.253  0.00  0.00    -0.166 OA
BRANCH  19  22
ATOM     22  C   LIG    1        1.271   1.031  -2.536  0.00  0.00    +0.176 C 
BRANCH  22  23
ATOM     23  C   LIG    1        2.458   0.660  -3.429  0.00  0.00    +0.032 C 
BRANCH  23  24
ATOM     24  C   LIG    1        3.502  -0.264  -2.796  0.00  0.00    +0.098 C 
BRANCH  24  25
ATOM     25  C   LIG    1        4.140   0.316  -1.542  0.00  0.00    +0.217 C 
ATOM     26  N   LIG    1        4.701  -0.659  -0.744  0.00  0.00    -0.283 N 
ATOM     27  H   LIG    1        4.555  -1.627  -1.018  0.00  0.00    +0.155 HD
ATOM     28  O   LIG    1        4.156   1.524  -1.333  0.00  0.00    -0.275 OA
BRANCH  26  29
ATOM     29  C   LIG    1        5.398  -0.485   0.478  0.00  0.00    +0.071 A 
ATOM     30  C   LIG    1        5.860  -1.605   1.183  0.00  0.00    +0.150 A 
ATOM     31 CL   LIG    1        5.604  -3.208   0.597  0.00  0.00    -0.060 Cl
ATOM     32  N   LIG    1        6.540  -1.570   2.352  0.00  0.00    -0.242 NA
ATOM     33  C   LIG    1        6.778  -0.346   2.862  0.00  0.00    +0.112 A 
ATOM     34  C   LIG    1        6.370   0.830   2.254  0.00  0.00    +0.022 A 
ATOM     35  C   LIG    1        5.673   0.757   1.047  0.00  0.00    +0.028 A 
ENDBRANCH  26  29
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH  19  22
ENDBRANCH   3  19
TORSDOF 9