REMARK  Name = BDB036413
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -2.076  -0.552   0.908  0.00  0.00    -0.282 N 
ATOM      2  C   LIG    1       -1.981  -0.995   2.216  0.00  0.00    +0.248 C 
ATOM      3  O   LIG    1       -2.739  -0.769   3.139  0.00  0.00    -0.270 OA
ATOM      4  C   LIG    1       -0.740  -1.771   2.310  0.00  0.00    +0.042 A 
ATOM      5  C   LIG    1       -0.099  -1.727   1.072  0.00  0.00    -0.013 A 
ATOM      6  C   LIG    1        1.121  -2.369   0.885  0.00  0.00    -0.025 A 
ATOM      7  C   LIG    1        1.669  -3.047   1.989  0.00  0.00    +0.005 A 
ATOM      8  C   LIG    1        1.006  -3.083   3.231  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1       -0.216  -2.434   3.403  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1       -0.916  -0.924   0.107  0.00  0.00    +0.145 C 
ENDROOT
BRANCH   1  17
ATOM     11  O   LIG    1       -4.700   3.482  -1.771  0.00  0.00    -0.275 OA
ATOM     12  C   LIG    1       -4.247   2.572  -1.082  0.00  0.00    +0.219 C 
ATOM     13  N   LIG    1       -4.199   1.285  -1.553  0.00  0.00    -0.255 N 
ATOM     14  H   LIG    1       -4.505   1.157  -2.509  0.00  0.00    +0.158 HD
ATOM     15  C   LIG    1       -3.564   0.205  -0.983  0.00  0.00    +0.240 C 
ATOM     16  O   LIG    1       -3.436  -0.839  -1.620  0.00  0.00    -0.273 OA
ATOM     17  C   LIG    1       -3.099   0.393   0.470  0.00  0.00    +0.163 C 
ATOM     18  C   LIG    1       -2.632   1.834   0.678  0.00  0.00    +0.041 C 
ATOM     19  C   LIG    1       -3.757   2.794   0.328  0.00  0.00    +0.098 C 
ENDBRANCH   1  17
BRANCH   6  20
ATOM     20  C   LIG    1        1.850  -2.300  -0.426  0.00  0.00    +0.140 C 
BRANCH  20  21
ATOM     21  N   LIG    1        2.508  -1.022  -0.562  0.00  0.00    -0.307 N 
ATOM     22  H   LIG    1        2.937  -0.634   0.265  0.00  0.00    +0.149 HD
ATOM     23  C   LIG    1        2.965  -0.597  -1.796  0.00  0.00    +0.251 C 
ATOM     24  O   LIG    1        2.713  -1.239  -2.813  0.00  0.00    -0.270 OA
BRANCH  23  25
ATOM     25  C   LIG    1        3.750   0.631  -1.769  0.00  0.00    +0.074 A 
ATOM     26  S   LIG    1        4.633   1.083  -3.173  0.00  0.00    -0.092 S 
ATOM     27  C   LIG    1        5.241   2.495  -2.429  0.00  0.00    +0.046 A 
ATOM     28  C   LIG    1        4.780   2.638  -1.141  0.00  0.00    +0.008 A 
ATOM     29  C   LIG    1        3.918   1.567  -0.760  0.00  0.00    +0.021 A 
ENDBRANCH  23  25
ENDBRANCH  20  21
ENDBRANCH   6  20
TORSDOF 4