REMARK  Name = BDB022112
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.281  -1.337  -1.228  0.00  0.00    +0.078 A 
ATOM      2  C   LIG    1        1.212  -0.321  -1.354  0.00  0.00    +0.063 A 
ATOM      3  N   LIG    1        2.332  -0.701  -0.624  0.00  0.00    -0.201 N 
ATOM      4  N   LIG    1        2.182  -1.970  -0.128  0.00  0.00    -0.171 NA
ATOM      5  C   LIG    1        0.963  -2.340  -0.517  0.00  0.00    +0.148 A 
ENDROOT
BRANCH   1  10
ATOM      6  N   LIG    1       -4.356   0.649   0.182  0.00  0.00    -0.297 NA
ATOM      7  C   LIG    1       -2.997   1.232   0.181  0.00  0.00    +0.103 C 
ATOM      8  C   LIG    1       -1.850   0.226  -0.029  0.00  0.00    +0.123 C 
ATOM      9  N   LIG    1       -2.024  -0.575  -1.247  0.00  0.00    -0.295 N 
ATOM     10  C   LIG    1       -1.056  -1.422  -1.779  0.00  0.00    +0.250 C 
ATOM     11  O   LIG    1       -1.304  -2.240  -2.661  0.00  0.00    -0.270 OA
ATOM     12  C   LIG    1       -3.392  -0.650  -1.766  0.00  0.00    +0.123 C 
ATOM     13  C   LIG    1       -4.426  -0.589  -0.627  0.00  0.00    +0.103 C 
BRANCH   6  14
ATOM     14  C   LIG    1       -4.856   0.441   1.553  0.00  0.00    +0.112 C 
BRANCH  14  15
ATOM     15  C   LIG    1       -6.334   0.015   1.627  0.00  0.00    +0.174 C 
BRANCH  15  17
ATOM     16  C   LIG    1       -7.187   1.066   3.582  0.00  0.00    +0.194 C 
ATOM     17  O   LIG    1       -6.759  -0.150   2.984  0.00  0.00    -0.382 OA
ENDBRANCH  15  17
ENDBRANCH  14  15
ENDBRANCH   6  14
ENDBRANCH   1  10
BRANCH   3  18
ATOM     18  C   LIG    1        3.521   0.070  -0.354  0.00  0.00    +0.252 A 
ATOM     19  N   LIG    1        4.509  -0.523   0.351  0.00  0.00    -0.210 NA
ATOM     20  C   LIG    1        5.619   0.197   0.615  0.00  0.00    +0.083 A 
ATOM     21  C   LIG    1        5.760   1.502   0.193  0.00  0.00    +0.049 A 
ATOM     22  C   LIG    1        4.704   2.028  -0.510  0.00  0.00    +0.117 A 
ATOM     23  N   LIG    1        3.581   1.346  -0.792  0.00  0.00    -0.219 NA
BRANCH  20  24
ATOM     24  C   LIG    1        6.635  -0.545   1.384  0.00  0.00    +0.038 A 
ATOM     25  S   LIG    1        8.126   0.170   1.863  0.00  0.00    -0.095 S 
ATOM     26  C   LIG    1        8.658  -1.255   2.638  0.00  0.00    +0.046 A 
ATOM     27  C   LIG    1        7.733  -2.267   2.546  0.00  0.00    +0.008 A 
ATOM     28  C   LIG    1        6.573  -1.859   1.827  0.00  0.00    +0.017 A 
ENDBRANCH  20  24
ENDBRANCH   3  18
BRANCH   2  29
ATOM     29  C   LIG    1        1.020   0.998  -2.163  0.00  0.00    +0.039 C 
ATOM     30  C   LIG    1        1.837   1.198  -3.415  0.00  0.00    +0.010 C 
ATOM     31  C   LIG    1        0.361   0.970  -3.519  0.00  0.00    +0.010 C 
ENDBRANCH   2  29
TORSDOF 7