REMARK  Name = BDB002172
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        3.059   1.603   0.697  0.00  0.00    +0.070 A 
ATOM      2  C   LIG    1        4.158   1.488  -0.160  0.00  0.00    +0.036 A 
ATOM      3  C   LIG    1        5.463   1.552   0.343  0.00  0.00    +0.012 A 
ATOM      4  C   LIG    1        5.668   1.697   1.716  0.00  0.00    +0.001 A 
ATOM      5  C   LIG    1        4.577   1.789   2.580  0.00  0.00    +0.001 A 
ATOM      6  C   LIG    1        3.275   1.744   2.076  0.00  0.00    +0.016 A 
ENDROOT
BRANCH   1   7
ATOM      7  C   LIG    1        1.681   1.524   0.175  0.00  0.00    +0.340 C 
ATOM      8  O   LIG    1        1.321   0.728  -0.675  0.00  0.00    -0.245 OA
BRANCH   7   9
ATOM      9  O   LIG    1        0.916   2.460   0.785  0.00  0.00    -0.452 OA
BRANCH   9  10
ATOM     10  C   LIG    1       -0.470   2.363   0.463  0.00  0.00    +0.328 C 
BRANCH  10  12
ATOM     11  O   LIG    1       -0.652   0.632   2.155  0.00  0.00    -0.272 OA
ATOM     12  C   LIG    1       -1.150   1.194   1.182  0.00  0.00    +0.251 C 
ATOM     13  N   LIG    1       -2.373   0.844   0.643  0.00  0.00    -0.310 N 
ATOM     14  H   LIG    1       -2.776   1.429  -0.078  0.00  0.00    +0.149 HD
BRANCH  13  15
ATOM     15  C   LIG    1       -3.215  -0.195   1.236  0.00  0.00    +0.073 C 
ATOM     16  C   LIG    1       -4.036   0.414   2.381  0.00  0.00    +0.022 C 
ATOM     17  C   LIG    1       -5.010  -0.540   3.072  0.00  0.00    +0.002 C 
ATOM     18  C   LIG    1       -6.231  -0.859   2.217  0.00  0.00    +0.000 C 
ATOM     19  C   LIG    1       -6.055  -2.025   1.250  0.00  0.00    +0.000 C 
ATOM     20  C   LIG    1       -4.698  -2.163   0.568  0.00  0.00    +0.002 C 
ATOM     21  C   LIG    1       -4.055  -0.850   0.131  0.00  0.00    +0.022 C 
ENDBRANCH  13  15
ENDBRANCH  10  12
ENDBRANCH   9  10
ENDBRANCH   7   9
ENDBRANCH   1   7
BRANCH   2  22
ATOM     22  C   LIG    1        3.987   1.380  -1.617  0.00  0.00    +0.194 C 
ATOM     23  O   LIG    1        3.947   2.421  -2.265  0.00  0.00    -0.287 OA
BRANCH  22  24
ATOM     24  C   LIG    1        3.898   0.054  -2.288  0.00  0.00    +0.025 A 
ATOM     25  C   LIG    1        3.701   0.030  -3.674  0.00  0.00    +0.046 A 
ATOM     26  C   LIG    1        3.604  -1.204  -4.325  0.00  0.00    +0.145 A 
ATOM     27  C   LIG    1        3.696  -2.413  -3.640  0.00  0.00    +0.071 A 
ATOM     28 CL   LIG    1        3.568  -3.952  -4.407  0.00  0.00    -0.081 Cl
ATOM     29  C   LIG    1        3.894  -2.381  -2.258  0.00  0.00    +0.023 A 
ATOM     30  C   LIG    1        3.996  -1.156  -1.583  0.00  0.00    +0.013 A 
BRANCH  26  31
ATOM     31  N   LIG    1        3.408  -1.197  -5.752  0.00  0.00    +0.058 N 
ATOM     32  O   LIG    1        4.416  -1.336  -6.456  0.00  0.00    -0.126 OA
ATOM     33  O   LIG    1        2.253  -1.019  -6.158  0.00  0.00    -0.126 OA
ENDBRANCH  26  31
ENDBRANCH  22  24
ENDBRANCH   2  22
TORSDOF 8