REMARK  Name = BDB015794
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.111   0.170   0.311  0.00  0.00    +0.145 A 
ATOM      2  N   LIG    1        0.936  -1.116   0.003  0.00  0.00    -0.178 NA
ATOM      3  C   LIG    1       -0.338  -1.488  -0.168  0.00  0.00    +0.326 A 
ATOM      4  N   LIG    1       -1.406  -0.678  -0.072  0.00  0.00    -0.194 NA
ATOM      5  C   LIG    1       -1.172   0.607   0.257  0.00  0.00    +0.081 A 
ATOM      6  C   LIG    1        0.100   1.079   0.494  0.00  0.00    +0.073 A 
ENDROOT
BRANCH   5   7
ATOM      7  C   LIG    1       -2.376   1.464   0.388  0.00  0.00    +0.017 A 
ATOM      8  C   LIG    1       -2.350   2.744  -0.035  0.00  0.00    +0.098 A 
ATOM      9  N   LIG    1       -3.456   3.578   0.057  0.00  0.00    -0.318 N 
ATOM     10  C   LIG    1       -3.333   4.946  -0.422  0.00  0.00    +0.152 C 
ATOM     11  C   LIG    1       -4.673   3.149   0.580  0.00  0.00    +0.251 A 
ATOM     12  O   LIG    1       -5.680   3.843   0.693  0.00  0.00    -0.268 OA
ATOM     13  C   LIG    1       -4.719   1.732   1.022  0.00  0.00    +0.071 A 
ATOM     14  C   LIG    1       -3.633   0.957   0.920  0.00  0.00    +0.017 A 
ENDBRANCH   5   7
BRANCH   1  15
ATOM     15  N   LIG    1        2.482   0.467   0.530  0.00  0.00    -0.204 N 
ATOM     16  H   LIG    1        2.978  -0.418   0.395  0.00  0.00    +0.175 HD
BRANCH  15  17
ATOM     17  S   LIG    1        3.145   1.621  -0.509  0.00  0.00    +0.044 S 
ATOM     18  O   LIG    1        3.557   0.928  -1.709  0.00  0.00    -0.155 OA
ATOM     19  O   LIG    1        2.257   2.764  -0.580  0.00  0.00    -0.155 OA
BRANCH  17  20
ATOM     20  C   LIG    1        4.596   2.142   0.398  0.00  0.00    +0.188 C 
BRANCH  20  21
ATOM     21  C   LIG    1        5.485   1.027   0.940  0.00  0.00    +0.024 C 
BRANCH  21  23
ATOM     22  C   LIG    1        7.232  -0.725   0.466  0.00  0.00    +0.004 C 
ATOM     23  C   LIG    1        6.220   0.235  -0.142  0.00  0.00    -0.002 C 
ENDBRANCH  21  23
ENDBRANCH  20  21
ENDBRANCH  17  20
ENDBRANCH  15  17
ENDBRANCH   1  15
BRANCH   3  24
ATOM     24  O   LIG    1       -0.515  -2.818  -0.530  0.00  0.00    -0.420 OA
BRANCH  24  25
ATOM     25  C   LIG    1       -1.789  -3.315  -0.386  0.00  0.00    +0.170 A 
ATOM     26  C   LIG    1       -2.328  -3.516   0.891  0.00  0.00    +0.168 A 
ATOM     27  F   LIG    1       -1.614  -3.202   1.982  0.00  0.00    -0.202 F 
ATOM     28  C   LIG    1       -3.601  -4.043   1.051  0.00  0.00    +0.080 A 
ATOM     29  C   LIG    1       -4.329  -4.382  -0.081  0.00  0.00    +0.127 A 
ATOM     30  F   LIG    1       -5.560  -4.891   0.058  0.00  0.00    -0.205 F 
ATOM     31  C   LIG    1       -3.803  -4.209  -1.361  0.00  0.00    +0.045 A 
ATOM     32  C   LIG    1       -2.515  -3.682  -1.530  0.00  0.00    -0.002 A 
ATOM     33  C   LIG    1       -1.946  -3.487  -2.905  0.00  0.00    +0.048 C 
ENDBRANCH  24  25
ENDBRANCH   3  24
TORSDOF 8