REMARK  Name = BDB021948
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.285  -0.733   0.360  0.00  0.00    -0.269 N 
ATOM      2  H   LIG    1       -0.625  -0.341  -0.497  0.00  0.00    +0.156 HD
ATOM      3  C   LIG    1       -1.171  -1.507   1.068  0.00  0.00    +0.307 C 
ATOM      4  N   LIG    1       -2.516  -1.339   0.727  0.00  0.00    -0.275 N 
ATOM      5  O   LIG    1       -0.834  -2.301   1.944  0.00  0.00    -0.252 OA
ENDROOT
BRANCH   4   6
ATOM      6  C   LIG    1       -3.099  -0.413  -0.275  0.00  0.00    +0.081 C 
ATOM      7  C   LIG    1       -2.752  -0.774  -1.730  0.00  0.00    +0.041 C 
ATOM      8  C   LIG    1       -2.349   0.438  -2.565  0.00  0.00    +0.109 C 
ATOM      9  N   LIG    1       -3.236   1.577  -2.353  0.00  0.00    -0.302 N 
ATOM     10  C   LIG    1       -3.601   2.352  -3.450  0.00  0.00    +0.212 C 
ATOM     11  O   LIG    1       -3.213   2.115  -4.593  0.00  0.00    -0.276 OA
ATOM     12  C   LIG    1       -4.512   3.525  -3.182  0.00  0.00    +0.109 C 
ATOM     13  C   LIG    1       -3.562   1.944  -0.976  0.00  0.00    +0.109 C 
ATOM     14  C   LIG    1       -2.870   1.065   0.061  0.00  0.00    +0.041 C 
ENDBRANCH   4   6
BRANCH   1  18
ATOM     15  C   LIG    1        3.877  -0.155   0.877  0.00  0.00    -0.037 A 
ATOM     16  C   LIG    1        3.201   0.331  -0.248  0.00  0.00    +0.006 A 
ATOM     17  C   LIG    1        1.826   0.121  -0.393  0.00  0.00    +0.023 A 
ATOM     18  C   LIG    1        1.101  -0.580   0.578  0.00  0.00    +0.035 A 
ATOM     19  C   LIG    1        1.772  -1.052   1.705  0.00  0.00    +0.023 A 
ATOM     20  C   LIG    1        3.147  -0.842   1.855  0.00  0.00    +0.006 A 
BRANCH  15  21
ATOM     21  C   LIG    1        5.359   0.078   1.045  0.00  0.00    +0.155 C 
BRANCH  21  22
ATOM     22  C   LIG    1        5.717   1.454   1.566  0.00  0.00    +0.311 C 
ATOM     23  O   LIG    1        4.957   2.404   1.694  0.00  0.00    -0.250 OA
BRANCH  22  24
ATOM     24  O   LIG    1        7.053   1.488   1.855  0.00  0.00    -0.465 OA
BRANCH  24  26
ATOM     25  C   LIG    1        9.001   2.633   2.632  0.00  0.00    +0.048 C 
ATOM     26  C   LIG    1        7.515   2.750   2.351  0.00  0.00    +0.229 C 
ENDBRANCH  24  26
ENDBRANCH  22  24
ENDBRANCH  21  22
ENDBRANCH  15  21
ENDBRANCH   1  18
BRANCH   4  27
ATOM     27  C   LIG    1       -3.462  -2.257   1.373  0.00  0.00    +0.183 C 
BRANCH  27  28
ATOM     28  C   LIG    1       -3.765  -3.381   0.448  0.00  0.00    +0.122 A 
ATOM     29  O   LIG    1       -4.923  -3.293  -0.271  0.00  0.00    -0.466 OA
ATOM     30  C   LIG    1       -4.991  -4.406  -1.046  0.00  0.00    +0.195 A 
ATOM     31  C   LIG    1       -3.893  -5.208  -0.838  0.00  0.00    +0.041 A 
ATOM     32  C   LIG    1       -3.099  -4.546   0.128  0.00  0.00    +0.046 A 
ENDBRANCH  27  28
ENDBRANCH   4  27
TORSDOF 8