REMARK  Name = BDB015641
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.331   0.197   1.743  0.00  0.00    +0.241 A 
ATOM      2  N   LIG    1        0.653  -0.491   0.842  0.00  0.00    -0.193 NA
ATOM      3  C   LIG    1       -0.499   0.071   0.484  0.00  0.00    +0.170 A 
ATOM      4  N   LIG    1       -0.924   1.257   0.913  0.00  0.00    -0.175 NA
ATOM      5  C   LIG    1       -0.102   1.877   1.758  0.00  0.00    +0.328 A 
ATOM      6  N   LIG    1        1.053   1.401   2.202  0.00  0.00    -0.160 NA
ENDROOT
BRANCH   3   7
ATOM      7  C   LIG    1       -1.374  -0.649  -0.480  0.00  0.00    +0.036 A 
ATOM      8  C   LIG    1       -1.133  -1.942  -0.769  0.00  0.00    +0.100 A 
ATOM      9  N   LIG    1       -1.913  -2.665  -1.659  0.00  0.00    -0.317 N 
ATOM     10  C   LIG    1       -1.570  -4.058  -1.901  0.00  0.00    +0.152 C 
ATOM     11  C   LIG    1       -3.004  -2.109  -2.325  0.00  0.00    +0.254 A 
ATOM     12  O   LIG    1       -3.708  -2.718  -3.127  0.00  0.00    -0.267 OA
ATOM     13  C   LIG    1       -3.297  -0.675  -2.008  0.00  0.00    +0.015 A 
ATOM     14  C   LIG    1       -4.471  -0.058  -2.698  0.00  0.00    +0.049 C 
ATOM     15  C   LIG    1       -2.513  -0.019  -1.137  0.00  0.00    +0.021 A 
ENDBRANCH   3   7
BRANCH   1  16
ATOM     16  N   LIG    1        2.618  -0.231   2.072  0.00  0.00    -0.188 N 
ATOM     17  H   LIG    1        3.043   0.371   2.773  0.00  0.00    +0.176 HD
BRANCH  16  18
ATOM     18  S   LIG    1        2.812  -1.838   2.438  0.00  0.00    +0.045 S 
ATOM     19  O   LIG    1        1.570  -2.368   2.960  0.00  0.00    -0.155 OA
ATOM     20  O   LIG    1        4.019  -1.911   3.236  0.00  0.00    -0.155 OA
BRANCH  18  21
ATOM     21  C   LIG    1        3.153  -2.610   0.857  0.00  0.00    +0.188 C 
BRANCH  21  22
ATOM     22  C   LIG    1        4.514  -2.287   0.249  0.00  0.00    +0.024 C 
BRANCH  22  24
ATOM     23  C   LIG    1        5.900  -0.713  -1.146  0.00  0.00    +0.004 C 
ATOM     24  C   LIG    1        4.606  -0.890  -0.366  0.00  0.00    -0.002 C 
ENDBRANCH  22  24
ENDBRANCH  21  22
ENDBRANCH  18  21
ENDBRANCH  16  18
ENDBRANCH   1  16
BRANCH   5  25
ATOM     25  O   LIG    1       -0.447   3.128   2.259  0.00  0.00    -0.419 OA
BRANCH  25  26
ATOM     26  C   LIG    1       -1.548   3.714   1.686  0.00  0.00    +0.185 A 
ATOM     27  C   LIG    1       -2.784   3.701   2.334  0.00  0.00    +0.086 A 
ATOM     28 CL   LIG    1       -2.989   2.921   3.858  0.00  0.00    -0.080 Cl
ATOM     29  C   LIG    1       -3.888   4.324   1.744  0.00  0.00    +0.024 A 
ATOM     30  C   LIG    1       -3.755   4.970   0.511  0.00  0.00    +0.004 A 
ATOM     31  C   LIG    1       -2.516   4.997  -0.129  0.00  0.00    +0.042 A 
ATOM     32  C   LIG    1       -1.421   4.375   0.464  0.00  0.00    +0.167 A 
ATOM     33  F   LIG    1       -0.235   4.413  -0.160  0.00  0.00    -0.202 F 
ENDBRANCH  25  26
ENDBRANCH   5  25
TORSDOF 8