REMARK Name = BDB045845 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.563 -0.919 -0.552 0.00 0.00 -0.295 NA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.515 0.151 -1.565 0.00 0.00 +0.120 C BRANCH 2 3 ATOM 3 C LIG 1 0.620 1.543 -0.952 0.00 0.00 -0.022 A ATOM 4 C LIG 1 1.600 2.484 -1.341 0.00 0.00 +0.060 A ATOM 5 C LIG 1 1.611 3.755 -0.727 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.666 4.111 0.249 0.00 0.00 +0.055 A ATOM 7 C LIG 1 -0.300 3.172 0.622 0.00 0.00 +0.013 A ATOM 8 C LIG 1 -0.325 1.911 0.025 0.00 0.00 +0.006 A BRANCH 6 9 ATOM 9 C LIG 1 0.718 5.471 0.905 0.00 0.00 +0.417 C ATOM 10 F LIG 1 -0.457 5.835 1.490 0.00 0.00 -0.166 F ATOM 11 F LIG 1 1.661 5.535 1.884 0.00 0.00 -0.166 F ATOM 12 F LIG 1 1.021 6.468 0.027 0.00 0.00 -0.166 F ENDBRANCH 6 9 BRANCH 4 13 ATOM 13 C LIG 1 2.645 2.166 -2.389 0.00 0.00 +0.418 C ATOM 14 F LIG 1 3.468 3.214 -2.673 0.00 0.00 -0.166 F ATOM 15 F LIG 1 2.098 1.794 -3.579 0.00 0.00 -0.166 F ATOM 16 F LIG 1 3.465 1.147 -2.011 0.00 0.00 -0.166 F ENDBRANCH 4 13 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 0.007 -2.187 -1.054 0.00 0.00 +0.085 C BRANCH 17 18 ATOM 18 C LIG 1 -1.526 -2.196 -1.128 0.00 0.00 +0.020 C BRANCH 18 19 ATOM 19 C LIG 1 -2.182 -2.003 0.243 0.00 0.00 +0.036 C BRANCH 19 22 ATOM 20 C LIG 1 -5.727 -0.724 -0.287 0.00 0.00 +0.122 A ATOM 21 C LIG 1 -4.337 -0.766 -0.193 0.00 0.00 +0.049 A ATOM 22 C LIG 1 -3.686 -1.963 0.137 0.00 0.00 -0.044 A ATOM 23 C LIG 1 -4.449 -3.122 0.330 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -5.838 -3.085 0.189 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -6.476 -1.888 -0.134 0.00 0.00 +0.046 A BRANCH 20 26 ATOM 26 O LIG 1 -6.349 0.431 -0.664 0.00 0.00 -0.475 OA BRANCH 26 28 ATOM 27 C LIG 1 -5.537 1.937 1.123 0.00 0.00 +0.067 C ATOM 28 C LIG 1 -6.746 1.335 0.395 0.00 0.00 +0.200 C ATOM 29 C LIG 1 -7.735 0.692 1.377 0.00 0.00 +0.067 C BRANCH 28 30 ATOM 30 C LIG 1 -7.477 2.480 -0.332 0.00 0.00 +0.348 C ATOM 31 O LIG 1 -7.671 2.601 -1.532 0.00 0.00 -0.247 OA BRANCH 30 32 ATOM 32 O LIG 1 -7.938 3.443 0.499 0.00 0.00 -0.478 OA ATOM 33 H LIG 1 -8.364 4.083 -0.110 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 20 26 ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 1 17 BRANCH 1 34 ATOM 34 C LIG 1 1.918 -1.101 0.011 0.00 0.00 +0.126 C BRANCH 34 35 ATOM 35 C LIG 1 2.976 -1.786 -0.872 0.00 0.00 +0.248 C BRANCH 35 36 ATOM 36 O LIG 1 4.234 -1.745 -0.178 0.00 0.00 -0.460 OA BRANCH 36 37 ATOM 37 C LIG 1 5.255 -2.329 -0.850 0.00 0.00 +0.339 C ATOM 38 O LIG 1 5.172 -2.882 -1.935 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 C LIG 1 6.525 -2.213 -0.081 0.00 0.00 +0.059 A ATOM 40 C LIG 1 6.599 -1.561 1.157 0.00 0.00 +0.017 A ATOM 41 C LIG 1 7.819 -1.482 1.838 0.00 0.00 +0.029 A ATOM 42 C LIG 1 8.983 -2.038 1.289 0.00 0.00 +0.077 A ATOM 43 C LIG 1 8.899 -2.707 0.062 0.00 0.00 +0.029 A ATOM 44 C LIG 1 7.682 -2.788 -0.623 0.00 0.00 +0.017 A BRANCH 42 45 ATOM 45 N LIG 1 10.197 -1.987 1.992 0.00 0.00 -0.168 NA ATOM 46 C LIG 1 10.825 -1.035 1.711 0.00 0.00 +0.240 C ATOM 47 O LIG 1 11.459 -0.085 1.431 0.00 0.00 -0.210 OA ENDBRANCH 42 45 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 18