REMARK  Name = BDB022136
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.588   0.183  -0.973  0.00  0.00    +0.078 A 
ATOM      2  C   LIG    1        1.505  -0.822  -0.709  0.00  0.00    +0.063 A 
ATOM      3  N   LIG    1        2.748  -0.222  -0.547  0.00  0.00    -0.201 N 
ATOM      4  N   LIG    1        2.627   1.143  -0.545  0.00  0.00    -0.171 NA
ATOM      5  C   LIG    1        1.349   1.363  -0.844  0.00  0.00    +0.148 A 
ENDROOT
BRANCH   3   6
ATOM      6  C   LIG    1        4.039  -0.852  -0.413  0.00  0.00    +0.252 A 
ATOM      7  N   LIG    1        5.109  -0.054  -0.204  0.00  0.00    -0.210 NA
ATOM      8  C   LIG    1        6.322  -0.635  -0.096  0.00  0.00    +0.083 A 
ATOM      9  C   LIG    1        6.489  -2.000  -0.198  0.00  0.00    +0.049 A 
ATOM     10  C   LIG    1        5.349  -2.735  -0.415  0.00  0.00    +0.117 A 
ATOM     11  N   LIG    1        4.125  -2.194  -0.527  0.00  0.00    -0.219 NA
BRANCH   8  12
ATOM     12  C   LIG    1        7.418   0.325   0.133  0.00  0.00    +0.038 A 
ATOM     13  S   LIG    1        9.051  -0.181   0.337  0.00  0.00    -0.095 S 
ATOM     14  C   LIG    1        9.611   1.420   0.534  0.00  0.00    +0.046 A 
ATOM     15  C   LIG    1        8.590   2.337   0.450  0.00  0.00    +0.008 A 
ATOM     16  C   LIG    1        7.333   1.707   0.221  0.00  0.00    +0.017 A 
ENDBRANCH   8  12
ENDBRANCH   3   6
BRANCH   1  19
ATOM     17  N   LIG    1       -1.600   1.133  -1.010  0.00  0.00    -0.311 N 
ATOM     18  H   LIG    1       -1.199   1.891  -0.477  0.00  0.00    +0.149 HD
ATOM     19  C   LIG    1       -0.817   0.039  -1.323  0.00  0.00    +0.247 C 
ATOM     20  O   LIG    1       -1.271  -0.970  -1.851  0.00  0.00    -0.270 OA
BRANCH  17  21
ATOM     21  C   LIG    1       -3.030   1.157  -1.254  0.00  0.00    +0.112 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -3.904   0.899   0.006  0.00  0.00    -0.007 C 
ATOM     23  C   LIG    1       -3.633   1.990   1.063  0.00  0.00    +0.014 C 
ATOM     24  C   LIG    1       -3.578  -0.476   0.616  0.00  0.00    +0.014 C 
BRANCH  22  25
ATOM     25  C   LIG    1       -5.394   0.966  -0.461  0.00  0.00    +0.091 C 
BRANCH  25  27
ATOM     26  C   LIG    1       -7.383   1.832   0.625  0.00  0.00    +0.104 C 
ATOM     27  N   LIG    1       -6.368   0.777   0.629  0.00  0.00    -0.308 NA
ATOM     28  C   LIG    1       -7.021  -0.532   0.543  0.00  0.00    +0.104 C 
ENDBRANCH  25  27
ENDBRANCH  22  25
ENDBRANCH  21  22
ENDBRANCH  17  21
ENDBRANCH   1  19
BRANCH   2  29
ATOM     29  C   LIG    1        1.183  -2.347  -0.645  0.00  0.00    +0.039 C 
ATOM     30  C   LIG    1        1.454  -3.104   0.633  0.00  0.00    +0.010 C 
ATOM     31  C   LIG    1        0.044  -2.830   0.220  0.00  0.00    +0.010 C 
ENDBRANCH   2  29
TORSDOF 8