REMARK Name = BDB026161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.695 0.194 -0.211 0.00 0.00 +0.054 A ATOM 2 C LIG 1 0.139 -0.940 -0.346 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.528 -0.822 -0.217 0.00 0.00 +0.036 A ATOM 4 C LIG 1 2.132 0.422 0.044 0.00 0.00 +0.022 A ATOM 5 C LIG 1 1.283 1.532 0.177 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.796 2.749 0.415 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.103 1.430 0.056 0.00 0.00 +0.064 A ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 3.592 0.545 0.173 0.00 0.00 +0.021 A ATOM 9 C LIG 1 4.490 -0.117 -0.640 0.00 0.00 +0.124 A ATOM 10 N LIG 1 5.836 -0.024 -0.544 0.00 0.00 -0.222 NA ATOM 11 C LIG 1 6.343 0.770 0.413 0.00 0.00 +0.218 A ATOM 12 N LIG 1 5.559 1.456 1.257 0.00 0.00 -0.222 NA ATOM 13 C LIG 1 4.219 1.330 1.119 0.00 0.00 +0.124 A BRANCH 11 14 ATOM 14 N LIG 1 7.713 0.857 0.547 0.00 0.00 -0.295 N ATOM 15 C LIG 1 8.286 1.992 1.274 0.00 0.00 +0.136 C ATOM 16 C LIG 1 9.302 2.728 0.384 0.00 0.00 +0.179 C ATOM 17 O LIG 1 10.379 1.899 -0.080 0.00 0.00 -0.377 OA ATOM 18 C LIG 1 10.014 0.516 -0.224 0.00 0.00 +0.179 C ATOM 19 C LIG 1 8.526 0.300 -0.536 0.00 0.00 +0.136 C ENDBRANCH 11 14 ENDBRANCH 4 8 BRANCH 1 22 ATOM 20 C LIG 1 -3.879 1.493 0.338 0.00 0.00 +0.075 C ATOM 21 C LIG 1 -2.885 0.412 0.839 0.00 0.00 +0.124 C ATOM 22 N LIG 1 -2.090 0.020 -0.356 0.00 0.00 -0.327 N ATOM 23 C LIG 1 -2.653 0.707 -1.537 0.00 0.00 +0.107 C ATOM 24 C LIG 1 -4.077 1.063 -1.119 0.00 0.00 +0.039 C BRANCH 20 26 ATOM 25 C LIG 1 -6.115 0.659 0.999 0.00 0.00 +0.105 C ATOM 26 N LIG 1 -5.061 1.645 1.194 0.00 0.00 -0.301 NA BRANCH 26 27 ATOM 27 C LIG 1 -5.566 3.014 1.309 0.00 0.00 +0.088 C BRANCH 27 28 ATOM 28 C LIG 1 -6.124 3.595 0.045 0.00 0.00 +0.003 C ATOM 29 C LIG 1 -7.564 3.389 -0.354 0.00 0.00 +0.005 C ATOM 30 C LIG 1 -7.109 4.737 0.126 0.00 0.00 +0.005 C ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 20 26 ENDBRANCH 1 22 BRANCH 2 31 ATOM 31 N LIG 1 -0.533 -2.154 -0.597 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -1.545 -2.025 -0.607 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 0.007 -3.392 -0.833 0.00 0.00 +0.250 C ATOM 34 O LIG 1 1.193 -3.678 -0.935 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -1.031 -4.442 -1.043 0.00 0.00 +0.065 A ATOM 36 C LIG 1 -1.976 -4.877 -0.018 0.00 0.00 +0.073 A ATOM 37 C LIG 1 -2.865 -5.848 -0.314 0.00 0.00 +0.083 A ATOM 38 C LIG 1 -2.889 -6.470 -1.661 0.00 0.00 +0.249 A ATOM 39 O LIG 1 -3.704 -7.338 -1.943 0.00 0.00 -0.268 OA ATOM 40 N LIG 1 -1.947 -6.010 -2.546 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -1.947 -6.449 -3.460 0.00 0.00 +0.168 HD ATOM 42 C LIG 1 -1.034 -5.028 -2.251 0.00 0.00 +0.099 A BRANCH 36 43 ATOM 43 C LIG 1 -1.908 -4.262 1.345 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -0.653 -4.253 1.853 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -2.685 -4.920 2.246 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -2.352 -2.980 1.329 0.00 0.00 -0.166 F ENDBRANCH 36 43 ENDBRANCH 33 35 ENDBRANCH 2 31 TORSDOF 9