REMARK  Name = BDB049405
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -2.196   0.402  -0.172  0.00  0.00    -0.284 N 
ATOM      2  H   LIG    1       -2.577   1.335   0.006  0.00  0.00    +0.155 HD
ATOM      3  C   LIG    1       -0.820   0.279  -0.167  0.00  0.00    +0.228 C 
ATOM      4  O   LIG    1       -0.185  -0.765  -0.318  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   1   6
ATOM      5  C   LIG    1       -4.555  -0.257  -0.294  0.00  0.00    +0.080 A 
ATOM      6  C   LIG    1       -3.181  -0.604  -0.360  0.00  0.00    +0.047 A 
ATOM      7  C   LIG    1       -2.841  -1.939  -0.614  0.00  0.00    +0.024 A 
ATOM      8  C   LIG    1       -3.828  -2.912  -0.796  0.00  0.00    +0.002 A 
ATOM      9  C   LIG    1       -5.173  -2.570  -0.729  0.00  0.00    +0.001 A 
ATOM     10  C   LIG    1       -5.537  -1.248  -0.479  0.00  0.00    +0.017 A 
BRANCH   5  11
ATOM     11  C   LIG    1       -4.964   1.157  -0.030  0.00  0.00    +0.341 C 
ATOM     12  O   LIG    1       -4.161   2.072   0.100  0.00  0.00    -0.245 OA
BRANCH  11  14
ATOM     13  C   LIG    1       -6.768   2.609   0.304  0.00  0.00    +0.280 C 
ATOM     14  O   LIG    1       -6.312   1.280   0.046  0.00  0.00    -0.464 OA
ENDBRANCH  11  14
ENDBRANCH   5  11
ENDBRANCH   1   6
BRANCH   3  15
ATOM     15  C   LIG    1       -0.097   1.603   0.066  0.00  0.00    +0.173 C 
BRANCH  15  16
ATOM     16  S   LIG    1        0.798   1.549   1.644  0.00  0.00    -0.078 S 
BRANCH  16  17
ATOM     17  C   LIG    1        2.296   0.837   1.164  0.00  0.00    +0.169 A 
ATOM     18  N   LIG    1        2.351  -0.415   0.618  0.00  0.00    -0.332 N 
ATOM     19  H   LIG    1        1.546  -0.994   0.405  0.00  0.00    +0.168 HD
ATOM     20  C   LIG    1        3.665  -0.695   0.363  0.00  0.00    +0.086 A 
ATOM     21  C   LIG    1        4.344   0.439   0.799  0.00  0.00    +0.182 A 
ATOM     22  N   LIG    1        5.684   0.576   0.725  0.00  0.00    -0.192 NA
ATOM     23  C   LIG    1        6.320  -0.487   0.191  0.00  0.00    +0.216 A 
ATOM     24  C   LIG    1        5.709  -1.653  -0.268  0.00  0.00    +0.069 A 
ATOM     25  C   LIG    1        4.324  -1.787  -0.191  0.00  0.00    +0.034 A 
ATOM     26  N   LIG    1        3.481   1.379   1.295  0.00  0.00    -0.202 NA
BRANCH  23  27
ATOM     27  O   LIG    1        7.701  -0.464   0.064  0.00  0.00    -0.480 OA
ATOM     28  C   LIG    1        8.284   0.740   0.555  0.00  0.00    +0.279 C 
ENDBRANCH  23  27
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH   3  15
TORSDOF 7