REMARK Name = BDB042320 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.760 -1.753 -1.331 0.00 0.00 +0.246 C ATOM 2 N LIG 1 2.525 -0.439 -1.759 0.00 0.00 -0.298 N ATOM 3 C LIG 1 2.139 0.673 -0.874 0.00 0.00 +0.127 C ATOM 4 C LIG 1 0.713 1.187 -1.154 0.00 0.00 +0.127 C ATOM 5 N LIG 1 -0.263 0.092 -1.254 0.00 0.00 -0.298 N ATOM 6 C LIG 1 -0.947 -0.247 -0.080 0.00 0.00 +0.246 C ATOM 7 O LIG 1 -0.810 0.434 0.940 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -0.180 -0.808 -2.419 0.00 0.00 +0.109 C ATOM 9 C LIG 1 0.763 -0.386 -3.552 0.00 0.00 +0.038 C ATOM 10 C LIG 1 2.248 -0.245 -3.179 0.00 0.00 +0.109 C ATOM 11 O LIG 1 2.668 -2.689 -2.135 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 14 ATOM 12 N LIG 1 5.432 -2.103 1.337 0.00 0.00 -0.296 NA ATOM 13 C LIG 1 4.597 -1.397 0.341 0.00 0.00 +0.125 C ATOM 14 C LIG 1 3.178 -1.996 0.136 0.00 0.00 +0.218 C ATOM 15 O LIG 1 3.168 -3.391 0.448 0.00 0.00 -0.365 OA ATOM 16 C LIG 1 3.561 -3.656 1.800 0.00 0.00 +0.176 C ATOM 17 C LIG 1 4.564 -2.638 2.388 0.00 0.00 +0.112 C BRANCH 12 18 ATOM 18 C LIG 1 6.562 -1.316 1.843 0.00 0.00 +0.104 C BRANCH 18 24 ATOM 19 C LIG 1 10.158 -2.771 -2.137 0.00 0.00 +0.025 C ATOM 20 C LIG 1 8.939 -3.016 -1.242 0.00 0.00 +0.065 C ATOM 21 N LIG 1 9.428 -3.294 0.133 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 10.162 -2.613 0.330 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 8.328 -3.025 1.081 0.00 0.00 +0.101 C ATOM 24 C LIG 1 7.929 -1.510 1.097 0.00 0.00 +0.085 C ATOM 25 N LIG 1 8.166 -0.862 -0.224 0.00 0.00 -0.287 NA ATOM 26 C LIG 1 7.942 -1.812 -1.325 0.00 0.00 +0.103 C BRANCH 25 27 ATOM 27 C LIG 1 7.575 0.470 -0.377 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 7.893 1.133 -1.718 0.00 0.00 +0.234 C ATOM 29 N LIG 1 9.166 1.566 -2.043 0.00 0.00 -0.268 N ATOM 30 C LIG 1 10.382 1.550 -1.397 0.00 0.00 +0.057 A ATOM 31 C LIG 1 11.339 2.093 -2.164 0.00 0.00 +0.048 A ATOM 32 N LIG 1 12.640 2.179 -1.755 0.00 0.00 -0.324 N ATOM 33 H LIG 1 13.349 2.586 -2.351 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 13.074 1.716 -0.533 0.00 0.00 +0.253 A ATOM 35 C LIG 1 12.018 1.112 0.348 0.00 0.00 +0.023 A ATOM 36 O LIG 1 14.252 1.788 -0.206 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 10.838 2.579 -3.491 0.00 0.00 +0.023 C ATOM 38 C LIG 1 11.521 1.867 -4.661 0.00 0.00 +0.019 C ATOM 39 C LIG 1 10.979 4.098 -3.631 0.00 0.00 +0.019 C ATOM 40 C LIG 1 10.745 1.049 -0.100 0.00 0.00 +0.034 A ATOM 41 C LIG 1 9.351 2.170 -3.383 0.00 0.00 +0.126 C ATOM 42 O LIG 1 6.958 1.291 -2.519 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 12.465 0.552 1.669 0.00 0.00 +0.075 C BRANCH 43 44 ATOM 44 C LIG 1 12.398 1.560 2.795 0.00 0.00 -0.043 A ATOM 45 C LIG 1 13.477 2.425 3.038 0.00 0.00 +0.007 A ATOM 46 C LIG 1 13.413 3.359 4.071 0.00 0.00 +0.038 A ATOM 47 C LIG 1 12.270 3.439 4.856 0.00 0.00 +0.123 A ATOM 48 F LIG 1 12.208 4.336 5.849 0.00 0.00 -0.205 F ATOM 49 C LIG 1 11.188 2.596 4.628 0.00 0.00 +0.038 A ATOM 50 C LIG 1 11.251 1.653 3.598 0.00 0.00 +0.007 A ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 18 24 ENDBRANCH 12 18 ENDBRANCH 1 14 BRANCH 6 51 ATOM 51 C LIG 1 -1.880 -1.489 -0.093 0.00 0.00 +0.218 C ATOM 52 O LIG 1 -2.238 -1.945 1.217 0.00 0.00 -0.365 OA ATOM 53 C LIG 1 -3.281 -1.192 1.842 0.00 0.00 +0.176 C ATOM 54 C LIG 1 -4.429 -0.776 0.901 0.00 0.00 +0.112 C ATOM 55 N LIG 1 -4.409 -1.544 -0.346 0.00 0.00 -0.296 NA ATOM 56 C LIG 1 -3.116 -1.265 -1.006 0.00 0.00 +0.125 C BRANCH 55 57 ATOM 57 C LIG 1 -5.542 -1.256 -1.237 0.00 0.00 +0.104 C BRANCH 57 58 ATOM 58 C LIG 1 -6.881 -2.014 -0.938 0.00 0.00 +0.085 C ATOM 59 N LIG 1 -7.843 -1.424 0.010 0.00 0.00 -0.287 NA ATOM 60 C LIG 1 -7.969 -2.064 1.322 0.00 0.00 +0.103 C ATOM 61 C LIG 1 -7.704 -3.600 1.358 0.00 0.00 +0.065 C ATOM 62 C LIG 1 -8.748 -4.314 2.216 0.00 0.00 +0.025 C ATOM 63 N LIG 1 -7.675 -4.223 0.022 0.00 0.00 -0.311 NA ATOM 64 H LIG 1 -7.431 -5.207 0.120 0.00 0.00 +0.122 HD ATOM 65 C LIG 1 -6.626 -3.542 -0.756 0.00 0.00 +0.101 C BRANCH 59 66 ATOM 66 C LIG 1 -7.977 0.033 -0.013 0.00 0.00 +0.181 C BRANCH 66 67 ATOM 67 C LIG 1 -9.257 0.530 0.679 0.00 0.00 +0.234 C ATOM 68 N LIG 1 -10.468 0.219 0.072 0.00 0.00 -0.268 N ATOM 69 C LIG 1 -11.715 0.646 0.462 0.00 0.00 +0.057 A ATOM 70 C LIG 1 -12.679 0.137 -0.313 0.00 0.00 +0.048 A ATOM 71 N LIG 1 -13.995 0.431 -0.106 0.00 0.00 -0.324 N ATOM 72 H LIG 1 -14.719 0.021 -0.683 0.00 0.00 +0.169 HD ATOM 73 C LIG 1 -14.424 1.266 0.903 0.00 0.00 +0.253 A ATOM 74 C LIG 1 -13.348 1.878 1.757 0.00 0.00 +0.023 A ATOM 75 O LIG 1 -15.617 1.487 1.087 0.00 0.00 -0.268 OA ATOM 76 C LIG 1 -12.150 -0.758 -1.394 0.00 0.00 +0.023 C ATOM 77 C LIG 1 -12.434 -0.195 -2.789 0.00 0.00 +0.019 C ATOM 78 C LIG 1 -12.692 -2.186 -1.274 0.00 0.00 +0.019 C ATOM 79 C LIG 1 -12.060 1.539 1.533 0.00 0.00 +0.034 A ATOM 80 C LIG 1 -10.630 -0.707 -1.076 0.00 0.00 +0.126 C ATOM 81 O LIG 1 -9.150 1.195 1.714 0.00 0.00 -0.274 OA BRANCH 74 82 ATOM 82 C LIG 1 -13.780 2.811 2.848 0.00 0.00 +0.075 C BRANCH 82 83 ATOM 83 C LIG 1 -13.882 4.250 2.386 0.00 0.00 -0.043 A ATOM 84 C LIG 1 -15.077 4.738 1.833 0.00 0.00 +0.007 A ATOM 85 C LIG 1 -15.162 6.057 1.386 0.00 0.00 +0.038 A ATOM 86 C LIG 1 -14.056 6.888 1.493 0.00 0.00 +0.123 A ATOM 87 F LIG 1 -14.143 8.154 1.068 0.00 0.00 -0.205 F ATOM 88 C LIG 1 -12.862 6.427 2.037 0.00 0.00 +0.038 A ATOM 89 C LIG 1 -12.771 5.106 2.479 0.00 0.00 +0.007 A ENDBRANCH 82 83 ENDBRANCH 74 82 ENDBRANCH 66 67 ENDBRANCH 59 66 ENDBRANCH 57 58 ENDBRANCH 55 57 ENDBRANCH 6 51 TORSDOF 14