REMARK  Name = BDB002017
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.200  -0.225  -0.620  0.00  0.00    +0.060 A 
ATOM      2  C   LIG    1       -0.142   1.107  -1.113  0.00  0.00    +0.042 A 
ATOM      3  C   LIG    1       -1.293   1.630  -1.742  0.00  0.00    +0.026 A 
ATOM      4  C   LIG    1       -2.459   0.874  -1.883  0.00  0.00    +0.030 A 
ATOM      5  C   LIG    1       -2.495  -0.426  -1.390  0.00  0.00    +0.106 A 
ATOM      6  C   LIG    1       -1.378  -0.979  -0.764  0.00  0.00    +0.043 A 
ENDROOT
BRANCH   2   7
ATOM      7  N   LIG    1        1.014   1.915  -0.931  0.00  0.00    -0.329 N 
ATOM      8  C   LIG    1        1.359   2.808  -2.049  0.00  0.00    +0.105 C 
ATOM      9  C   LIG    1        2.796   3.301  -1.857  0.00  0.00    +0.019 C 
ATOM     10  C   LIG    1        3.116   3.667  -0.405  0.00  0.00    +0.003 C 
ATOM     11  C   LIG    1        1.854   3.839   0.430  0.00  0.00    +0.019 C 
ATOM     12  C   LIG    1        0.970   2.588   0.396  0.00  0.00    +0.105 C 
ENDBRANCH   2   7
BRANCH   1  15
ATOM     13  N   LIG    1        2.201  -0.426  -0.245  0.00  0.00    -0.280 N 
ATOM     14  H   LIG    1        2.193   0.437  -0.790  0.00  0.00    +0.155 HD
ATOM     15  C   LIG    1        0.950  -0.931   0.041  0.00  0.00    +0.250 C 
ATOM     16  O   LIG    1        0.712  -1.899   0.756  0.00  0.00    -0.270 OA
BRANCH  13  20
ATOM     17  C   LIG    1        5.992  -1.668   0.915  0.00  0.00    +0.214 A 
ATOM     18  N   LIG    1        5.866  -0.567   0.146  0.00  0.00    -0.219 NA
ATOM     19  C   LIG    1        4.601  -0.222  -0.198  0.00  0.00    +0.138 A 
ATOM     20  C   LIG    1        3.450  -0.909   0.187  0.00  0.00    +0.052 A 
ATOM     21  C   LIG    1        3.629  -2.041   0.976  0.00  0.00    +0.030 A 
ATOM     22  C   LIG    1        4.918  -2.428   1.348  0.00  0.00    +0.069 A 
BRANCH  17  24
ATOM     23  C   LIG    1        8.296  -1.274   0.819  0.00  0.00    +0.279 C 
ATOM     24  O   LIG    1        7.243  -2.095   1.314  0.00  0.00    -0.480 OA
ENDBRANCH  17  24
ENDBRANCH  13  20
ENDBRANCH   1  15
BRANCH   5  25
ATOM     25  S   LIG    1       -3.969  -1.404  -1.552  0.00  0.00    +0.061 S 
ATOM     26  O   LIG    1       -3.602  -2.576  -2.317  0.00  0.00    -0.153 OA
ATOM     27  O   LIG    1       -5.039  -0.530  -1.986  0.00  0.00    -0.153 OA
BRANCH  25  28
ATOM     28  N   LIG    1       -4.288  -1.869   0.052  0.00  0.00    -0.177 NA
ATOM     29  C   LIG    1       -5.104  -3.095   0.229  0.00  0.00    +0.109 C 
ATOM     30  C   LIG    1       -6.593  -2.779   0.172  0.00  0.00    +0.017 C 
ATOM     31  C   LIG    1       -6.965  -1.723   1.208  0.00  0.00    +0.003 C 
ATOM     32  C   LIG    1       -6.103  -0.475   1.049  0.00  0.00    +0.017 C 
ATOM     33  C   LIG    1       -4.614  -0.810   1.039  0.00  0.00    +0.109 C 
ENDBRANCH  25  28
ENDBRANCH   5  25
TORSDOF 6