REMARK  Name = BDB052149
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.927   1.279  -0.996  0.00  0.00    -0.302 NA
ATOM      2  C   LIG    1        1.159   2.199  -0.144  0.00  0.00    +0.088 C 
ATOM      3  C   LIG    1       -0.267   1.711   0.090  0.00  0.00    +0.060 C 
ATOM      4  C   LIG    1       -1.053   1.650  -1.226  0.00  0.00    +0.176 C 
ATOM      5  C   LIG    1       -0.131   1.354  -2.420  0.00  0.00    +0.060 C 
ATOM      6  C   LIG    1        1.099   0.564  -1.981  0.00  0.00    +0.088 C 
ENDROOT
BRANCH   1   7
ATOM      7  C   LIG    1        3.091   1.934  -1.626  0.00  0.00    +0.089 C 
BRANCH   7   8
ATOM      8  C   LIG    1        4.159   2.472  -0.651  0.00  0.00    +0.050 C 
BRANCH   8  12
ATOM      9  C   LIG    1        6.755  -0.615   1.062  0.00  0.00    +0.029 A 
ATOM     10  C   LIG    1        5.407  -0.480   1.434  0.00  0.00    +0.023 A 
ATOM     11  C   LIG    1        4.569   0.503   0.887  0.00  0.00    +0.005 A 
ATOM     12  C   LIG    1        5.050   1.406  -0.059  0.00  0.00    -0.046 A 
ATOM     13  C   LIG    1        6.391   1.307  -0.434  0.00  0.00    +0.005 A 
ATOM     14  C   LIG    1        7.221   0.322   0.123  0.00  0.00    +0.023 A 
BRANCH   9  16
ATOM     15  C   LIG    1        6.973  -2.726   2.309  0.00  0.00    +0.129 C 
ATOM     16  N   LIG    1        7.591  -1.590   1.625  0.00  0.00    -0.336 N 
ATOM     17  C   LIG    1        8.874  -1.870   0.983  0.00  0.00    +0.129 C 
ENDBRANCH   9  16
ENDBRANCH   8  12
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   4  18
ATOM     18  O   LIG    1       -2.022   0.593  -1.167  0.00  0.00    -0.489 OA
BRANCH  18  19
ATOM     19  C   LIG    1       -3.219   0.804  -0.543  0.00  0.00    +0.122 A 
ATOM     20  C   LIG    1       -4.067  -0.313  -0.539  0.00  0.00    +0.056 A 
ATOM     21  C   LIG    1       -5.336  -0.276   0.059  0.00  0.00    +0.005 A 
ATOM     22  C   LIG    1       -5.724   0.919   0.676  0.00  0.00    +0.050 A 
ATOM     23  N   LIG    1       -6.960   0.997   1.315  0.00  0.00    -0.322 N 
ATOM     24  H   LIG    1       -7.253   1.852   1.766  0.00  0.00    +0.169 HD
ATOM     25  C   LIG    1       -7.836  -0.043   1.399  0.00  0.00    +0.253 A 
ATOM     26  C   LIG    1       -7.438  -1.334   0.753  0.00  0.00    +0.030 A 
ATOM     27  C   LIG    1       -8.466  -2.416   0.949  0.00  0.00    +0.110 C 
ATOM     28  S   LIG    1       -7.855  -4.089   0.604  0.00  0.00    -0.156 S 
ATOM     29  C   LIG    1       -6.971  -3.703  -0.922  0.00  0.00    +0.074 C 
ATOM     30  C   LIG    1       -5.857  -2.692  -0.658  0.00  0.00    +0.047 C 
ATOM     31  O   LIG    1       -8.913   0.089   1.973  0.00  0.00    -0.268 OA
ATOM     32  C   LIG    1       -4.893   2.042   0.676  0.00  0.00    +0.030 A 
ATOM     33  C   LIG    1       -6.267  -1.434   0.082  0.00  0.00    -0.028 A 
ATOM     34  C   LIG    1       -3.640   1.984   0.062  0.00  0.00    +0.048 A 
ENDBRANCH  18  19
ENDBRANCH   4  18
TORSDOF 6