REMARK  Name = BDB044007
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.585  -0.243   0.828  0.00  0.00    +0.107 A 
ATOM      2  N   LIG    1       -2.772   0.487   0.862  0.00  0.00    -0.338 N 
ATOM      3  C   LIG    1       -2.882   1.802   1.462  0.00  0.00    +0.149 C 
ATOM      4  C   LIG    1       -3.762  -0.194   0.180  0.00  0.00    +0.074 A 
ATOM      5  C   LIG    1       -3.157  -1.298  -0.381  0.00  0.00    +0.068 A 
ATOM      6  N   LIG    1       -3.846  -2.155  -1.203  0.00  0.00    -0.320 N 
ATOM      7  H   LIG    1       -3.385  -2.954  -1.614  0.00  0.00    +0.169 HD
ATOM      8  C   LIG    1       -5.169  -1.945  -1.534  0.00  0.00    +0.257 A 
ATOM      9  C   LIG    1       -5.876  -0.781  -0.907  0.00  0.00    +0.048 A 
ATOM     10  C   LIG    1       -7.238  -0.597  -1.184  0.00  0.00    +0.014 A 
ATOM     11  C   LIG    1       -7.935   0.441  -0.572  0.00  0.00    +0.001 A 
ATOM     12  C   LIG    1       -7.277   1.280   0.325  0.00  0.00    +0.001 A 
ATOM     13  C   LIG    1       -5.916   1.101   0.602  0.00  0.00    +0.011 A 
ATOM     14  O   LIG    1       -5.750  -2.700  -2.309  0.00  0.00    -0.267 OA
ATOM     15  C   LIG    1       -5.188   0.086  -0.027  0.00  0.00    +0.013 A 
ATOM     16  C   LIG    1       -1.823  -1.360   0.040  0.00  0.00    +0.058 A 
ENDROOT
BRANCH   1  21
ATOM     17  N   LIG    1        3.528   0.030  -0.363  0.00  0.00    -0.178 NA
ATOM     18  C   LIG    1        2.292   0.553  -1.036  0.00  0.00    +0.128 C 
ATOM     19  C   LIG    1        1.022  -0.154  -0.543  0.00  0.00    +0.125 C 
ATOM     20  N   LIG    1        0.847  -0.035   0.910  0.00  0.00    -0.294 N 
ATOM     21  C   LIG    1       -0.378   0.115   1.555  0.00  0.00    +0.263 C 
ATOM     22  O   LIG    1       -0.434   0.537   2.710  0.00  0.00    -0.268 OA
ATOM     23  C   LIG    1        2.068   0.204   1.683  0.00  0.00    +0.125 C 
ATOM     24  C   LIG    1        3.292  -0.454   1.038  0.00  0.00    +0.128 C 
BRANCH  17  25
ATOM     25  S   LIG    1        4.910   0.988  -0.622  0.00  0.00    +0.034 S 
ATOM     26  O   LIG    1        5.179   1.716   0.599  0.00  0.00    -0.158 OA
ATOM     27  O   LIG    1        4.709   1.690  -1.874  0.00  0.00    -0.158 OA
BRANCH  25  29
ATOM     28  C   LIG    1        7.510   0.487  -1.278  0.00  0.00    +0.033 C 
ATOM     29  C   LIG    1        6.213  -0.235  -0.909  0.00  0.00    +0.142 C 
ATOM     30  C   LIG    1        6.448  -1.156   0.280  0.00  0.00    +0.033 C 
ENDBRANCH  25  29
ENDBRANCH  17  25
ENDBRANCH   1  21
TORSDOF 3