REMARK Name = BDB054198 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.937 0.979 0.274 0.00 0.00 +0.162 C ATOM 2 C LIG 1 2.330 0.447 -0.140 0.00 0.00 +0.020 C ATOM 3 C LIG 1 2.574 -0.940 0.498 0.00 0.00 +0.007 C ATOM 4 C LIG 1 2.127 -2.067 -0.432 0.00 0.00 +0.023 C ATOM 5 C LIG 1 0.656 -2.124 -0.869 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -0.224 -3.088 -0.059 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -1.662 -2.667 -0.418 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -1.494 -1.396 -1.264 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -0.144 -0.904 -0.936 0.00 0.00 -0.285 N ATOM 10 C LIG 1 -0.130 -0.135 0.251 0.00 0.00 +0.237 C ATOM 11 O LIG 1 -0.935 -0.308 1.166 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 0.151 2.553 2.118 0.00 0.00 +0.231 C ATOM 13 N LIG 1 0.968 1.577 1.614 0.00 0.00 -0.302 N ATOM 14 H LIG 1 1.374 1.031 2.364 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 0.242 2.810 3.322 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -0.778 3.357 1.168 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 N LIG 1 -1.905 3.869 1.978 0.00 0.00 -0.309 NA ATOM 18 H LIG 1 -1.528 4.340 2.802 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -2.848 4.708 1.271 0.00 0.00 +0.101 C ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 -0.360 4.727 -0.957 0.00 0.00 +0.006 C ATOM 21 C LIG 1 0.070 4.444 0.477 0.00 0.00 +0.025 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 -2.605 -0.319 -1.229 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -3.888 -0.806 -1.100 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -4.006 -1.730 -0.714 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -2.356 0.873 -1.418 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -4.998 0.099 -0.829 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 -6.250 -0.239 -1.642 0.00 0.00 -0.023 A ATOM 28 C LIG 1 -6.316 -1.328 -2.527 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -7.481 -1.590 -3.254 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -8.595 -0.766 -3.115 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -8.546 0.325 -2.252 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -7.383 0.589 -1.527 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 -5.215 0.122 0.683 0.00 0.00 -0.023 A ATOM 34 C LIG 1 -4.476 1.025 1.466 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -4.607 1.045 2.855 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.473 0.155 3.485 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.201 -0.761 2.727 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.067 -0.784 1.337 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 3.448 1.466 0.192 0.00 0.00 +0.021 C BRANCH 39 40 ATOM 40 C LIG 1 4.624 1.480 -0.801 0.00 0.00 +0.081 C BRANCH 40 41 ATOM 41 N LIG 1 5.410 0.258 -0.908 0.00 0.00 -0.312 NA ATOM 42 H LIG 1 4.814 -0.554 -1.042 0.00 0.00 +0.122 HD BRANCH 41 43 ATOM 43 C LIG 1 6.293 0.046 0.237 0.00 0.00 +0.116 C BRANCH 43 44 ATOM 44 C LIG 1 7.033 -1.265 0.101 0.00 0.00 -0.034 A ATOM 45 C LIG 1 6.717 -2.356 0.921 0.00 0.00 +0.005 A ATOM 46 C LIG 1 7.400 -3.568 0.784 0.00 0.00 +0.012 A ATOM 47 C LIG 1 8.413 -3.712 -0.176 0.00 0.00 +0.055 A ATOM 48 C LIG 1 8.716 -2.625 -1.009 0.00 0.00 +0.012 A ATOM 49 C LIG 1 8.034 -1.414 -0.870 0.00 0.00 +0.005 A BRANCH 47 50 ATOM 50 C LIG 1 9.132 -5.029 -0.337 0.00 0.00 +0.417 C ATOM 51 F LIG 1 10.379 -4.902 -0.870 0.00 0.00 -0.166 F ATOM 52 F LIG 1 9.298 -5.692 0.842 0.00 0.00 -0.166 F ATOM 53 F LIG 1 8.461 -5.887 -1.155 0.00 0.00 -0.166 F ENDBRANCH 47 50 ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 14