REMARK  Name = BDB002173
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.454   0.194  -2.737  0.00  0.00    -0.169 NA
ATOM      2  C   LIG    1       -2.500   0.728  -3.630  0.00  0.00    +0.132 C 
ENDROOT
BRANCH   1   3
ATOM      3  S   LIG    1       -1.773  -1.311  -2.007  0.00  0.00    +0.061 S 
ATOM      4  O   LIG    1       -0.592  -1.742  -1.290  0.00  0.00    -0.153 OA
ATOM      5  O   LIG    1       -2.386  -2.171  -2.997  0.00  0.00    -0.153 OA
BRANCH   3   9
ATOM      6  C   LIG    1       -4.994  -0.356   1.113  0.00  0.00    +0.033 A 
ATOM      7  C   LIG    1       -3.638  -0.362   1.468  0.00  0.00    +0.025 A 
ATOM      8  C   LIG    1       -2.651  -0.650   0.521  0.00  0.00    +0.030 A 
ATOM      9  C   LIG    1       -3.021  -0.923  -0.797  0.00  0.00    +0.106 A 
ATOM     10  C   LIG    1       -4.369  -0.953  -1.158  0.00  0.00    +0.030 A 
ATOM     11  C   LIG    1       -5.350  -0.660  -0.204  0.00  0.00    +0.025 A 
BRANCH   6  14
ATOM     12  C   LIG    1       -7.961   0.383   3.324  0.00  0.00    +0.109 C 
ATOM     13  C   LIG    1       -7.295   0.063   2.009  0.00  0.00    +0.214 C 
ATOM     14  N   LIG    1       -5.922  -0.052   2.130  0.00  0.00    -0.286 N 
ATOM     15  H   LIG    1       -5.532   0.121   3.048  0.00  0.00    +0.155 HD
ATOM     16  O   LIG    1       -7.955  -0.038   0.981  0.00  0.00    -0.276 OA
ENDBRANCH   6  14
ENDBRANCH   3   9
ENDBRANCH   1   3
BRANCH   1  17
ATOM     17  C   LIG    1       -0.832   1.252  -1.898  0.00  0.00    +0.229 C 
BRANCH  17  18
ATOM     18  C   LIG    1        0.404   0.861  -1.125  0.00  0.00    +0.323 C 
ATOM     19  O   LIG    1        0.493   0.938   0.096  0.00  0.00    -0.249 OA
BRANCH  18  20
ATOM     20  O   LIG    1        1.387   0.438  -1.966  0.00  0.00    -0.454 OA
BRANCH  20  21
ATOM     21  C   LIG    1        2.603   0.074  -1.309  0.00  0.00    +0.328 C 
BRANCH  21  22
ATOM     22  C   LIG    1        3.417   1.291  -0.875  0.00  0.00    +0.258 C 
ATOM     23  N   LIG    1        4.545   1.113  -0.098  0.00  0.00    -0.268 N 
ATOM     24  C   LIG    1        5.236  -0.037   0.331  0.00  0.00    +0.040 A 
ATOM     25  C   LIG    1        6.308   0.343   1.147  0.00  0.00    -0.024 A 
ATOM     26  C   LIG    1        7.170  -0.587   1.713  0.00  0.00    +0.005 A 
ATOM     27  C   LIG    1        6.956  -1.935   1.444  0.00  0.00    +0.000 A 
ATOM     28  C   LIG    1        5.892  -2.328   0.623  0.00  0.00    +0.002 A 
ATOM     29  C   LIG    1        6.356   1.825   1.342  0.00  0.00    +0.056 C 
ATOM     30  C   LIG    1        5.027  -1.379   0.061  0.00  0.00    +0.024 A 
ATOM     31  C   LIG    1        5.277   2.299   0.371  0.00  0.00    +0.118 C 
ATOM     32  O   LIG    1        3.059   2.427  -1.215  0.00  0.00    -0.272 OA
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH  18  20
ENDBRANCH  17  18
ENDBRANCH   1  17
TORSDOF 8