REMARK Name = BDB042200 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.333 -2.379 0.603 0.00 0.00 +0.125 A ATOM 2 C LIG 1 1.085 -1.939 0.147 0.00 0.00 +0.091 A ATOM 3 C LIG 1 0.364 -2.685 -0.791 0.00 0.00 +0.125 A ATOM 4 C LIG 1 0.878 -3.904 -1.236 0.00 0.00 +0.046 A ATOM 5 C LIG 1 2.109 -4.364 -0.770 0.00 0.00 +0.007 A ATOM 6 C LIG 1 2.835 -3.598 0.142 0.00 0.00 +0.046 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -0.842 -2.335 -1.338 0.00 0.00 -0.483 OA BRANCH 7 8 ATOM 8 C LIG 1 -1.288 -0.999 -1.148 0.00 0.00 +0.324 C BRANCH 8 9 ATOM 9 C LIG 1 -2.126 -0.800 0.119 0.00 0.00 +0.253 C ATOM 10 N LIG 1 -3.346 -1.449 0.211 0.00 0.00 -0.296 N ATOM 11 C LIG 1 -3.945 -2.315 -0.809 0.00 0.00 +0.126 C ATOM 12 C LIG 1 -5.456 -2.003 -0.962 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -6.069 -2.900 -2.039 0.00 0.00 +0.026 C ATOM 14 N LIG 1 -6.246 -2.164 0.290 0.00 0.00 -0.295 NA ATOM 15 C LIG 1 -5.377 -2.159 1.491 0.00 0.00 +0.103 C ATOM 16 C LIG 1 -4.154 -1.230 1.411 0.00 0.00 +0.123 C ATOM 17 O LIG 1 -1.725 -0.057 1.020 0.00 0.00 -0.272 OA BRANCH 14 18 ATOM 18 C LIG 1 -7.325 -1.153 0.390 0.00 0.00 +0.105 C BRANCH 18 19 ATOM 19 C LIG 1 -8.699 -1.748 0.842 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -9.856 -0.824 0.768 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 -10.066 -0.004 1.974 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -8.980 -0.115 3.081 0.00 0.00 +0.065 C ATOM 23 C LIG 1 -9.460 0.563 4.367 0.00 0.00 +0.025 C ATOM 24 N LIG 1 -8.518 -1.479 3.385 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 -9.028 -1.856 4.183 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -8.687 -2.399 2.249 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 -9.997 -0.088 -0.493 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 -11.422 0.461 -0.687 0.00 0.00 +0.234 C ATOM 29 N LIG 1 -12.428 -0.469 -0.919 0.00 0.00 -0.268 N ATOM 30 C LIG 1 -13.751 -0.202 -1.186 0.00 0.00 +0.057 A ATOM 31 C LIG 1 -14.457 -1.325 -1.354 0.00 0.00 +0.048 A ATOM 32 N LIG 1 -15.793 -1.300 -1.637 0.00 0.00 -0.324 N ATOM 33 H LIG 1 -16.317 -2.156 -1.770 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 -16.505 -0.129 -1.768 0.00 0.00 +0.253 A ATOM 35 C LIG 1 -15.729 1.143 -1.562 0.00 0.00 +0.023 A ATOM 36 O LIG 1 -17.698 -0.136 -2.050 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 -13.628 -2.567 -1.207 0.00 0.00 +0.023 C ATOM 38 C LIG 1 -14.131 -3.463 -0.071 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -13.551 -3.355 -2.518 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -14.406 1.072 -1.305 0.00 0.00 +0.034 A ATOM 41 C LIG 1 -12.252 -1.940 -0.853 0.00 0.00 +0.126 C ATOM 42 O LIG 1 -11.598 1.683 -0.665 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 -16.476 2.436 -1.714 0.00 0.00 +0.075 C BRANCH 43 44 ATOM 44 C LIG 1 -17.166 2.880 -0.441 0.00 0.00 -0.043 A ATOM 45 C LIG 1 -16.483 3.664 0.503 0.00 0.00 +0.007 A ATOM 46 C LIG 1 -17.118 4.064 1.681 0.00 0.00 +0.038 A ATOM 47 C LIG 1 -18.431 3.675 1.918 0.00 0.00 +0.123 A ATOM 48 F LIG 1 -19.039 4.060 3.049 0.00 0.00 -0.205 F ATOM 49 C LIG 1 -19.122 2.893 1.001 0.00 0.00 +0.038 A ATOM 50 C LIG 1 -18.489 2.493 -0.177 0.00 0.00 +0.007 A ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 51 ATOM 51 O LIG 1 3.148 -1.719 1.485 0.00 0.00 -0.483 OA BRANCH 51 52 ATOM 52 C LIG 1 2.743 -0.429 1.922 0.00 0.00 +0.324 C BRANCH 52 58 ATOM 53 N LIG 1 6.711 2.278 -0.359 0.00 0.00 -0.295 NA ATOM 54 C LIG 1 5.616 2.074 -1.337 0.00 0.00 +0.071 C ATOM 55 C LIG 1 5.593 3.208 -2.371 0.00 0.00 +0.026 C ATOM 56 C LIG 1 4.226 2.018 -0.654 0.00 0.00 +0.126 C ATOM 57 N LIG 1 4.127 0.984 0.372 0.00 0.00 -0.296 N ATOM 58 C LIG 1 2.870 0.682 0.869 0.00 0.00 +0.253 C ATOM 59 O LIG 1 1.865 1.286 0.481 0.00 0.00 -0.272 OA ATOM 60 C LIG 1 5.398 0.454 0.866 0.00 0.00 +0.123 C ATOM 61 C LIG 1 6.478 1.554 0.915 0.00 0.00 +0.103 C BRANCH 53 62 ATOM 62 C LIG 1 8.050 1.987 -0.908 0.00 0.00 +0.105 C BRANCH 62 68 ATOM 63 C LIG 1 10.591 6.014 1.987 0.00 0.00 +0.025 C ATOM 64 C LIG 1 9.413 5.402 1.228 0.00 0.00 +0.065 C ATOM 65 N LIG 1 9.713 5.420 -0.222 0.00 0.00 -0.311 NA ATOM 66 H LIG 1 10.678 5.131 -0.359 0.00 0.00 +0.122 HD ATOM 67 C LIG 1 8.841 4.432 -0.886 0.00 0.00 +0.101 C ATOM 68 C LIG 1 9.169 2.973 -0.444 0.00 0.00 +0.085 C ATOM 69 N LIG 1 9.508 2.825 1.001 0.00 0.00 -0.287 NA ATOM 70 C LIG 1 9.035 3.990 1.780 0.00 0.00 +0.103 C BRANCH 69 71 ATOM 71 C LIG 1 10.940 2.564 1.242 0.00 0.00 +0.181 C BRANCH 71 72 ATOM 72 C LIG 1 11.368 1.185 0.696 0.00 0.00 +0.234 C ATOM 73 N LIG 1 12.397 1.174 -0.244 0.00 0.00 -0.268 N ATOM 74 C LIG 1 12.993 0.057 -0.789 0.00 0.00 +0.057 A ATOM 75 C LIG 1 13.929 0.383 -1.688 0.00 0.00 +0.048 A ATOM 76 N LIG 1 14.660 -0.566 -2.345 0.00 0.00 -0.324 N ATOM 77 H LIG 1 15.353 -0.311 -3.037 0.00 0.00 +0.169 HD ATOM 78 C LIG 1 14.499 -1.917 -2.121 0.00 0.00 +0.253 A ATOM 79 C LIG 1 13.484 -2.298 -1.079 0.00 0.00 +0.023 A ATOM 80 O LIG 1 15.147 -2.749 -2.746 0.00 0.00 -0.268 OA ATOM 81 C LIG 1 14.069 1.863 -1.879 0.00 0.00 +0.023 C ATOM 82 C LIG 1 15.487 2.358 -1.583 0.00 0.00 +0.019 C ATOM 83 C LIG 1 13.632 2.290 -3.284 0.00 0.00 +0.019 C ATOM 84 C LIG 1 12.757 -1.329 -0.483 0.00 0.00 +0.034 A ATOM 85 C LIG 1 13.067 2.371 -0.806 0.00 0.00 +0.126 C ATOM 86 O LIG 1 10.801 0.164 1.097 0.00 0.00 -0.274 OA BRANCH 79 87 ATOM 87 C LIG 1 13.322 -3.759 -0.777 0.00 0.00 +0.075 C BRANCH 87 88 ATOM 88 C LIG 1 14.270 -4.236 0.303 0.00 0.00 -0.043 A ATOM 89 C LIG 1 15.550 -4.706 -0.030 0.00 0.00 +0.007 A ATOM 90 C LIG 1 16.436 -5.113 0.969 0.00 0.00 +0.038 A ATOM 91 C LIG 1 16.043 -5.048 2.300 0.00 0.00 +0.123 A ATOM 92 F LIG 1 16.894 -5.435 3.260 0.00 0.00 -0.205 F ATOM 93 C LIG 1 14.783 -4.582 2.653 0.00 0.00 +0.038 A ATOM 94 C LIG 1 13.896 -4.173 1.655 0.00 0.00 +0.007 A ENDBRANCH 87 88 ENDBRANCH 79 87 ENDBRANCH 71 72 ENDBRANCH 69 71 ENDBRANCH 62 68 ENDBRANCH 53 62 ENDBRANCH 52 58 ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 18