REMARK  Name = BDB012021
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.834   0.823   2.421  0.00  0.00    +0.163 A 
ATOM      2  S   LIG    1        1.513   0.605   1.353  0.00  0.00    -0.062 S 
ATOM      3  C   LIG    1        1.591  -1.116   1.553  0.00  0.00    +0.052 A 
ATOM      4  C   LIG    1        2.636  -1.385   2.441  0.00  0.00    +0.080 A 
ATOM      5  C   LIG    1        2.913  -2.718   2.781  0.00  0.00    +0.031 A 
ATOM      6  C   LIG    1        2.143  -3.744   2.229  0.00  0.00    +0.030 A 
ATOM      7  C   LIG    1        1.107  -3.495   1.349  0.00  0.00    +0.077 A 
ATOM      8  N   LIG    1        0.440  -4.550   0.884  0.00  0.00    -0.235 NA
ATOM      9  C   LIG    1       -0.555  -4.303   0.028  0.00  0.00    +0.223 A 
ATOM     10  N   LIG    1       -0.945  -3.101  -0.401  0.00  0.00    -0.220 NA
ATOM     11  C   LIG    1       -0.282  -2.030   0.074  0.00  0.00    +0.135 A 
ATOM     12  C   LIG    1        0.795  -2.172   0.981  0.00  0.00    +0.056 A 
ATOM     13  N   LIG    1        3.326  -0.290   2.924  0.00  0.00    -0.234 NA
ENDROOT
BRANCH   1  16
ATOM     14  N   LIG    1        4.359   2.319   3.551  0.00  0.00    -0.265 NA
ATOM     15  H   LIG    1        4.591   3.302   3.659  0.00  0.00    +0.190 HD
ATOM     16  C   LIG    1        3.366   2.140   2.746  0.00  0.00    +0.240 C 
BRANCH  16  17
ATOM     17  O   LIG    1        2.705   3.150   2.116  0.00  0.00    -0.478 OA
ATOM     18  C   LIG    1        3.107   4.509   2.312  0.00  0.00    +0.279 C 
ENDBRANCH  16  17
ENDBRANCH   1  16
BRANCH  11  19
ATOM     19  N   LIG    1       -0.666  -0.747  -0.375  0.00  0.00    -0.297 N 
ATOM     20  H   LIG    1       -0.703  -0.090   0.402  0.00  0.00    +0.154 HD
BRANCH  19  21
ATOM     21  C   LIG    1       -1.584  -0.380  -1.383  0.00  0.00    +0.068 A 
ATOM     22  C   LIG    1       -2.211   0.875  -1.309  0.00  0.00    +0.148 A 
ATOM     23  F   LIG    1       -1.962   1.664  -0.250  0.00  0.00    -0.203 F 
ATOM     24  C   LIG    1       -3.093   1.332  -2.288  0.00  0.00    +0.085 A 
ATOM     25  C   LIG    1       -3.357   0.533  -3.395  0.00  0.00    +0.123 A 
ATOM     26  C   LIG    1       -2.725  -0.709  -3.503  0.00  0.00    +0.047 A 
ATOM     27  C   LIG    1       -1.841  -1.157  -2.513  0.00  0.00    +0.030 A 
BRANCH  25  28
ATOM     28  O   LIG    1       -4.193   0.843  -4.431  0.00  0.00    -0.495 OA
ATOM     29  C   LIG    1       -4.875   2.089  -4.357  0.00  0.00    +0.277 C 
ENDBRANCH  25  28
ENDBRANCH  19  21
ENDBRANCH  11  19
TORSDOF 5