REMARK Name = BDB026097 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.357 0.441 -0.327 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.598 -0.751 -0.294 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.792 -0.704 -0.136 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.469 0.523 0.003 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.692 1.692 -0.029 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.276 2.893 0.110 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.692 1.662 -0.190 0.00 0.00 +0.064 A ENDROOT BRANCH 1 12 ATOM 8 N LIG 1 -4.117 3.316 -0.145 0.00 0.00 -0.298 NA ATOM 9 C LIG 1 -4.548 1.913 0.033 0.00 0.00 +0.078 C ATOM 10 C LIG 1 -4.664 1.420 -1.407 0.00 0.00 +0.026 C ATOM 11 C LIG 1 -3.243 0.959 -1.739 0.00 0.00 +0.110 C ATOM 12 N LIG 1 -2.762 0.338 -0.491 0.00 0.00 -0.327 N ATOM 13 C LIG 1 -5.104 2.626 -2.216 0.00 0.00 +0.022 C ATOM 14 C LIG 1 -3.531 0.920 0.639 0.00 0.00 +0.124 C ATOM 15 C LIG 1 -4.893 3.819 -1.293 0.00 0.00 +0.085 C BRANCH 8 17 ATOM 16 C LIG 1 -3.480 3.853 2.230 0.00 0.00 +0.020 C ATOM 17 C LIG 1 -4.343 4.183 1.021 0.00 0.00 +0.081 C ENDBRANCH 8 17 ENDBRANCH 1 12 BRANCH 4 18 ATOM 18 C LIG 1 2.929 0.568 0.175 0.00 0.00 +0.021 A ATOM 19 C LIG 1 3.632 -0.311 0.974 0.00 0.00 +0.124 A ATOM 20 N LIG 1 4.973 -0.295 1.147 0.00 0.00 -0.222 NA ATOM 21 C LIG 1 5.679 0.641 0.493 0.00 0.00 +0.218 A ATOM 22 N LIG 1 5.094 1.544 -0.307 0.00 0.00 -0.222 NA ATOM 23 C LIG 1 3.749 1.489 -0.444 0.00 0.00 +0.124 A BRANCH 21 24 ATOM 24 N LIG 1 7.047 0.689 0.675 0.00 0.00 -0.295 N ATOM 25 C LIG 1 7.869 1.402 -0.307 0.00 0.00 +0.136 C ATOM 26 C LIG 1 8.947 0.462 -0.871 0.00 0.00 +0.179 C ATOM 27 O LIG 1 9.818 -0.093 0.128 0.00 0.00 -0.377 OA ATOM 28 C LIG 1 9.189 -0.247 1.411 0.00 0.00 +0.179 C ATOM 29 C LIG 1 7.670 -0.462 1.332 0.00 0.00 +0.136 C ENDBRANCH 21 24 ENDBRANCH 4 18 BRANCH 2 30 ATOM 30 N LIG 1 -1.343 -1.942 -0.422 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -2.340 -1.748 -0.513 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -0.886 -3.234 -0.430 0.00 0.00 +0.250 C ATOM 33 O LIG 1 0.275 -3.617 -0.366 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -1.986 -4.229 -0.587 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -3.012 -4.477 0.421 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -3.953 -5.413 0.183 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -3.954 -6.183 -1.086 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -4.815 -7.020 -1.318 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -2.937 -5.890 -1.960 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -2.923 -6.429 -2.819 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -1.970 -4.945 -1.722 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -2.968 -3.712 1.707 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -3.844 -4.199 2.625 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -1.746 -3.735 2.290 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -3.306 -2.411 1.518 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 7