REMARK  Name = BDB062641
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.691   2.779   0.526  0.00  0.00    -0.216 N 
ATOM      2  H   LIG    1        0.491   3.776   0.573  0.00  0.00    +0.174 HD
ENDROOT
BRANCH   1   8
ATOM      3  C   LIG    1       -4.486  -1.252  -0.990  0.00  0.00    +0.220 C 
ATOM      4  N   LIG    1       -3.157  -0.915  -1.166  0.00  0.00    -0.271 N 
ATOM      5  C   LIG    1       -2.349   0.106  -0.632  0.00  0.00    +0.040 A 
ATOM      6  C   LIG    1       -1.049  -0.018  -1.137  0.00  0.00    -0.023 A 
ATOM      7  C   LIG    1       -0.031   0.858  -0.781  0.00  0.00    +0.030 A 
ATOM      8  C   LIG    1       -0.332   1.894   0.097  0.00  0.00    +0.048 A 
ATOM      9  C   LIG    1       -1.624   2.029   0.616  0.00  0.00    +0.026 A 
ATOM     10  C   LIG    1       -0.915  -1.196  -2.047  0.00  0.00    +0.056 C 
ATOM     11  C   LIG    1       -2.641   1.134   0.249  0.00  0.00    +0.025 A 
ATOM     12  C   LIG    1       -2.353  -1.708  -2.108  0.00  0.00    +0.118 C 
ATOM     13  O   LIG    1       -4.982  -2.193  -1.619  0.00  0.00    -0.275 OA
BRANCH   3  14
ATOM     14  C   LIG    1       -5.330  -0.456  -0.014  0.00  0.00    +0.096 C 
BRANCH  14  16
ATOM     15  C   LIG    1       -7.579  -0.187   1.092  0.00  0.00    +0.004 C 
ATOM     16  C   LIG    1       -6.756  -0.998   0.103  0.00  0.00    +0.006 C 
ENDBRANCH  14  16
ENDBRANCH   3  14
ENDBRANCH   1   8
BRANCH   1  17
ATOM     17  S   LIG    1        1.684   2.294   1.806  0.00  0.00    +0.076 S 
ATOM     18  O   LIG    1        0.896   1.482   2.712  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1        2.352   3.482   2.295  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1        2.896   1.259   1.026  0.00  0.00    +0.150 A 
ATOM     21  C   LIG    1        3.770   1.778   0.068  0.00  0.00    +0.147 A 
ATOM     22  C   LIG    1        4.697   0.910  -0.511  0.00  0.00    +0.048 A 
ATOM     23  C   LIG    1        4.754  -0.439  -0.129  0.00  0.00    +0.007 A 
ATOM     24  C   LIG    1        3.891  -0.978   0.839  0.00  0.00    -0.042 A 
ATOM     25  C   LIG    1        2.961  -0.093   1.407  0.00  0.00    +0.036 A 
BRANCH  24  26
ATOM     26  C   LIG    1        3.918  -2.430   1.278  0.00  0.00    +0.019 C 
ATOM     27  C   LIG    1        4.179  -3.539   0.288  0.00  0.00    +0.009 C 
ATOM     28  C   LIG    1        5.207  -3.213   1.333  0.00  0.00    +0.009 C 
ENDBRANCH  24  26
BRANCH  21  29
ATOM     29  O   LIG    1        3.635   3.090  -0.284  0.00  0.00    -0.493 OA
ATOM     30  C   LIG    1        4.742   3.707  -0.932  0.00  0.00    +0.277 C 
ENDBRANCH  21  29
ENDBRANCH  17  20
ENDBRANCH   1  17
TORSDOF 7