REMARK  Name = BDB039723
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.725   0.972  -0.845  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1        2.601   1.846  -0.191  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1        2.329   2.346   0.647  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        2.117   0.171  -1.680  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1       -4.112   0.155   0.135  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1       -2.933  -0.273  -0.507  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1       -1.756   0.449  -0.298  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1       -1.663   1.578   0.495  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1       -0.306   1.991   0.428  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        0.353   1.091  -0.396  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1       -2.824   2.034   1.128  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1       -0.543   0.152  -0.838  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1       -4.022   1.317   0.931  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1       -6.375  -0.351   0.971  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1       -5.334  -0.514  -0.043  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1       -5.356  -1.783  -0.769  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1        4.229   1.920  -0.488  0.00  0.00    +0.076 S 
ATOM     18  O   LIG    1        4.801   2.712   0.580  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1        4.409   2.321  -1.866  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1        4.821   0.263  -0.289  0.00  0.00    +0.127 A 
ATOM     21  C   LIG    1        4.646  -0.443   0.905  0.00  0.00    +0.069 A 
ATOM     22 CL   LIG    1        3.813   0.187   2.281  0.00  0.00    -0.081 Cl
ATOM     23  C   LIG    1        5.146  -1.746   1.015  0.00  0.00    +0.042 A 
ATOM     24  C   LIG    1        5.812  -2.334  -0.059  0.00  0.00    +0.042 A 
ATOM     25 CL   LIG    1        6.421  -3.935   0.088  0.00  0.00    -0.083 Cl
ATOM     26  C   LIG    1        5.987  -1.635  -1.250  0.00  0.00    +0.022 A 
ATOM     27  C   LIG    1        5.493  -0.335  -1.368  0.00  0.00    +0.032 A 
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 4