REMARK  Name = BDB003701
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.376   0.447  -0.592  0.00  0.00    +0.104 C 
ATOM      2  C   LIG    1        0.099   1.720   0.196  0.00  0.00    +0.210 C 
ATOM      3  O   LIG    1        0.835   2.106   1.101  0.00  0.00    -0.285 OA
ATOM      4  C   LIG    1       -1.089   2.537  -0.132  0.00  0.00    +0.034 A 
ATOM      5  C   LIG    1       -1.888   2.236  -1.228  0.00  0.00    +0.034 A 
ATOM      6  C   LIG    1       -3.003   3.027  -1.535  0.00  0.00    +0.012 A 
ATOM      7  C   LIG    1       -3.319   4.124  -0.734  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1       -2.522   4.432   0.367  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1       -1.573   1.074  -2.060  0.00  0.00    +0.211 C 
ATOM     10  O   LIG    1       -2.213   0.800  -3.070  0.00  0.00    -0.285 OA
ATOM     11  C   LIG    1       -1.409   3.644   0.667  0.00  0.00    +0.012 A 
ATOM     12  C   LIG    1       -0.470   0.192  -1.610  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  16
ATOM     13  C   LIG    1        3.979  -1.773   0.551  0.00  0.00    +0.078 C 
ATOM     14  C   LIG    1        2.719  -1.732   1.428  0.00  0.00    +0.031 C 
ATOM     15  C   LIG    1        1.908  -0.460   1.201  0.00  0.00    +0.106 C 
ATOM     16  N   LIG    1        1.487  -0.340  -0.207  0.00  0.00    -0.325 N 
ATOM     17  C   LIG    1        2.402  -0.918  -1.212  0.00  0.00    +0.106 C 
ATOM     18  C   LIG    1        3.841  -0.915  -0.710  0.00  0.00    +0.031 C 
BRANCH  13  22
ATOM     19  N   LIG    1        5.262  -0.158   1.897  0.00  0.00    -0.329 N 
ATOM     20  H   LIG    1        4.665   0.596   1.589  0.00  0.00    +0.145 HD
ATOM     21  H   LIG    1        6.134   0.099   2.344  0.00  0.00    +0.145 HD
ATOM     22  C   LIG    1        5.225  -1.399   1.338  0.00  0.00    +0.214 C 
ATOM     23  O   LIG    1        6.170  -2.168   1.485  0.00  0.00    -0.276 OA
ENDBRANCH  13  22
ENDBRANCH   1  16
BRANCH  12  24
ATOM     24  N   LIG    1       -0.341  -1.045  -2.338  0.00  0.00    -0.211 N 
ATOM     25  H   LIG    1       -0.801  -0.971  -3.256  0.00  0.00    +0.174 HD
BRANCH  24  26
ATOM     26  S   LIG    1       -1.071  -2.406  -1.599  0.00  0.00    +0.073 S 
ATOM     27  O   LIG    1       -0.083  -3.110  -0.812  0.00  0.00    -0.150 OA
ATOM     28  O   LIG    1       -1.788  -3.081  -2.660  0.00  0.00    -0.150 OA
BRANCH  26  29
ATOM     29  C   LIG    1       -2.299  -1.763  -0.477  0.00  0.00    +0.109 A 
ATOM     30  C   LIG    1       -1.996  -1.636   0.883  0.00  0.00    +0.030 A 
ATOM     31  C   LIG    1       -2.947  -1.098   1.752  0.00  0.00    +0.017 A 
ATOM     32  C   LIG    1       -4.194  -0.710   1.259  0.00  0.00    +0.018 A 
ATOM     33 BR   LIG    1       -5.471   0.040   2.433  0.00  0.00    -0.050 Br
ATOM     34  C   LIG    1       -4.508  -0.870  -0.091  0.00  0.00    +0.017 A 
ATOM     35  C   LIG    1       -3.561  -1.407  -0.964  0.00  0.00    +0.030 A 
ENDBRANCH  26  29
ENDBRANCH  24  26
ENDBRANCH  12  24
TORSDOF 5