REMARK  Name = BDB015612
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.678   0.580   0.904  0.00  0.00    +0.148 A 
ATOM      2  C   LIG    1       -0.099   1.625   0.440  0.00  0.00    +0.017 A 
ATOM      3  C   LIG    1        0.390   3.038   0.391  0.00  0.00    +0.049 C 
ATOM      4  C   LIG    1       -1.378   1.245   0.055  0.00  0.00    +0.084 A 
ATOM      5  N   LIG    1       -1.802  -0.036   0.063  0.00  0.00    -0.194 NA
ATOM      6  C   LIG    1       -0.937  -0.957   0.498  0.00  0.00    +0.326 A 
ATOM      7  N   LIG    1        0.300  -0.701   0.937  0.00  0.00    -0.178 NA
ENDROOT
BRANCH   4   8
ATOM      8  C   LIG    1       -2.394   2.217  -0.405  0.00  0.00    +0.017 A 
ATOM      9  C   LIG    1       -2.819   2.136  -1.678  0.00  0.00    +0.098 A 
ATOM     10  N   LIG    1       -3.755   3.017  -2.196  0.00  0.00    -0.317 N 
ATOM     11  C   LIG    1       -4.152   2.860  -3.586  0.00  0.00    +0.152 C 
ATOM     12  C   LIG    1       -4.321   4.041  -1.437  0.00  0.00    +0.254 A 
ATOM     13  O   LIG    1       -5.137   4.853  -1.868  0.00  0.00    -0.267 OA
ATOM     14  C   LIG    1       -3.875   4.118  -0.006  0.00  0.00    +0.015 A 
ATOM     15  C   LIG    1       -4.501   5.182   0.837  0.00  0.00    +0.049 C 
ATOM     16  C   LIG    1       -2.966   3.241   0.450  0.00  0.00    +0.020 A 
ENDBRANCH   4   8
BRANCH   1  17
ATOM     17  N   LIG    1        2.007   0.766   1.354  0.00  0.00    -0.203 N 
ATOM     18  H   LIG    1        2.254   1.681   1.722  0.00  0.00    +0.175 HD
BRANCH  17  19
ATOM     19  S   LIG    1        3.207   0.210   0.315  0.00  0.00    +0.044 S 
ATOM     20  O   LIG    1        2.688   0.154  -1.034  0.00  0.00    -0.155 OA
ATOM     21  O   LIG    1        4.359   1.030   0.630  0.00  0.00    -0.155 OA
BRANCH  19  22
ATOM     22  C   LIG    1        3.506  -1.444   0.940  0.00  0.00    +0.188 C 
BRANCH  22  24
ATOM     23  C   LIG    1        5.892  -1.773   0.102  0.00  0.00    +0.005 C 
ATOM     24  C   LIG    1        4.450  -2.255   0.058  0.00  0.00    +0.021 C 
ENDBRANCH  22  24
ENDBRANCH  19  22
ENDBRANCH  17  19
ENDBRANCH   1  17
BRANCH   6  25
ATOM     25  O   LIG    1       -1.392  -2.268   0.423  0.00  0.00    -0.420 OA
BRANCH  25  26
ATOM     26  C   LIG    1       -0.492  -3.234   0.803  0.00  0.00    +0.170 A 
ATOM     27  C   LIG    1       -0.402  -3.590   2.150  0.00  0.00    +0.166 A 
ATOM     28  F   LIG    1       -1.168  -2.977   3.063  0.00  0.00    -0.202 F 
ATOM     29  C   LIG    1        0.485  -4.576   2.564  0.00  0.00    +0.042 A 
ATOM     30  C   LIG    1        1.285  -5.221   1.622  0.00  0.00    +0.003 A 
ATOM     31  C   LIG    1        1.187  -4.882   0.268  0.00  0.00    +0.007 A 
ATOM     32  C   LIG    1        0.286  -3.895  -0.161  0.00  0.00    -0.005 A 
ATOM     33  C   LIG    1        0.209  -3.523  -1.613  0.00  0.00    +0.047 C 
ENDBRANCH  25  26
ENDBRANCH   6  25
TORSDOF 7