REMARK  Name = BDB022117
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.123   0.243  -0.075  0.00  0.00    +0.078 A 
ATOM      2  C   LIG    1       -1.209  -0.286  -0.747  0.00  0.00    +0.063 A 
ATOM      3  N   LIG    1       -2.325  -0.091   0.058  0.00  0.00    -0.201 N 
ATOM      4  N   LIG    1       -1.965   0.463   1.260  0.00  0.00    -0.171 NA
ATOM      5  C   LIG    1       -0.661   0.700   1.141  0.00  0.00    +0.148 A 
ENDROOT
BRANCH   3   6
ATOM      6  C   LIG    1       -3.705  -0.383  -0.245  0.00  0.00    +0.252 A 
ATOM      7  N   LIG    1       -4.623  -0.160   0.717  0.00  0.00    -0.210 NA
ATOM      8  C   LIG    1       -5.914  -0.433   0.429  0.00  0.00    +0.086 A 
ATOM      9  C   LIG    1       -6.335  -0.875  -0.814  0.00  0.00    -0.006 A 
ATOM     10  C   LIG    1       -7.753  -1.150  -1.189  0.00  0.00    +0.047 C 
ATOM     11  C   LIG    1       -5.318  -1.081  -1.723  0.00  0.00    +0.120 A 
ATOM     12  N   LIG    1       -4.016  -0.848  -1.472  0.00  0.00    -0.219 NA
BRANCH   8  13
ATOM     13  C   LIG    1       -6.807  -0.172   1.562  0.00  0.00    +0.038 A 
ATOM     14  S   LIG    1       -7.775  -1.424   2.225  0.00  0.00    -0.095 S 
ATOM     15  C   LIG    1       -8.423  -0.386   3.419  0.00  0.00    +0.046 A 
ATOM     16  C   LIG    1       -7.896   0.883   3.341  0.00  0.00    +0.008 A 
ATOM     17  C   LIG    1       -6.952   1.002   2.280  0.00  0.00    +0.017 A 
ENDBRANCH   8  13
ENDBRANCH   3   6
BRANCH   1  19
ATOM     18  N   LIG    1        2.226  -0.365   0.135  0.00  0.00    -0.296 N 
ATOM     19  C   LIG    1        1.241   0.354  -0.549  0.00  0.00    +0.250 C 
ATOM     20  O   LIG    1        1.501   1.068  -1.514  0.00  0.00    -0.270 OA
BRANCH  18  21
ATOM     21  C   LIG    1        1.970  -1.348   1.193  0.00  0.00    +0.105 C 
ATOM     22  C   LIG    1        2.402  -0.855   2.564  0.00  0.00    +0.024 C 
ENDBRANCH  18  21
BRANCH  18  23
ATOM     23  C   LIG    1        3.619  -0.187  -0.295  0.00  0.00    +0.123 C 
BRANCH  23  24
ATOM     24  C   LIG    1        4.227   1.147   0.191  0.00  0.00    +0.103 C 
BRANCH  24  25
ATOM     25  N   LIG    1        5.683   1.226  -0.074  0.00  0.00    -0.301 NA
BRANCH  25  27
ATOM     26  C   LIG    1        5.759   3.228  -1.547  0.00  0.00    +0.020 C 
ATOM     27  C   LIG    1        6.117   2.632  -0.189  0.00  0.00    +0.081 C 
ENDBRANCH  25  27
BRANCH  25  28
ATOM     28  C   LIG    1        6.435   0.530   0.989  0.00  0.00    +0.081 C 
ATOM     29  C   LIG    1        7.830   0.120   0.525  0.00  0.00    +0.020 C 
ENDBRANCH  25  28
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH  18  23
ENDBRANCH   1  19
BRANCH   2  30
ATOM     30  C   LIG    1       -1.165  -0.932  -2.164  0.00  0.00    +0.039 C 
ATOM     31  C   LIG    1       -0.068  -1.903  -2.522  0.00  0.00    +0.010 C 
ATOM     32  C   LIG    1       -1.461  -2.404  -2.301  0.00  0.00    +0.010 C 
ENDBRANCH   2  30
TORSDOF 10