8177951 -OEChem-05082402353D 41 44 0 0 0 0 0 0 0999 V2000 -0.0985 -2.9832 -0.2287 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4735 1.0137 -0.6008 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0253 2.0309 -0.6866 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1660 1.1802 0.3095 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4267 1.5838 0.4061 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3514 -0.4623 0.1250 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9552 -1.1464 -0.0047 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1167 -0.1151 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1467 1.0415 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4730 -0.3642 -0.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9488 -0.8396 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8071 -0.3745 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2897 0.8109 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0353 1.5223 1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8502 0.7963 0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5729 -1.1007 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5336 -2.4650 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6018 -1.3571 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1470 -0.0275 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6638 0.0709 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8836 1.0625 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7380 -1.2059 0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2754 0.9699 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1298 -1.2984 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8984 -0.2105 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4427 1.8676 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8962 -1.3047 -0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4564 -0.3193 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9479 -1.7282 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6874 2.4292 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0723 2.4235 1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9633 1.1554 1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3385 -3.1830 -0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4855 -1.9971 -0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4086 1.9846 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1792 -2.0615 0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6148 -2.2150 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9739 -0.3501 0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7646 1.0849 -1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8799 2.8076 -1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8183 1.7011 0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 13 2 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 20 2 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 30 1 0 0 0 0 6 16 1 0 0 0 0 6 18 2 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 7 34 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 14 15 2 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 17 33 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > 8177951 > 0.8 > 1 18 35 23 29 40 22 11 19 28 21 15 32 24 41 5 17 31 20 16 34 36 13 27 9 37 39 14 7 38 25 3 33 12 30 10 6 4 26 8 2 > 36 1 -0.08 10 0.2 11 -0.15 12 0.05 13 0.57 14 -0.15 15 -0.15 16 0.17 17 -0.11 18 0.44 19 0.09 2 -0.57 20 0.54 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.28 29 0.15 3 -0.36 30 0.37 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.55 6 -0.57 7 -0.49 8 -0.14 9 0.12 > 5.4 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 1 6 16 17 18 rings 5 5 8 9 10 13 rings 6 19 21 22 23 24 25 rings 6 8 9 11 12 14 15 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 007CC91F00000001 > 80.6544 > 45.763 > 10 15 18040155094282453745 10165383 225 18408885136019109742 10299344 5 13183024016311132804 10411042 1 17691969263828800086 10670039 82 17560806498082281281 10835480 77 18336825300293239149 11315181 36 18273218595655211545 11408170 108 15553905287173508934 11719270 70 18342731876004070466 11991303 11 17131544042032257359 12107698 1 15913331299084303696 12730499 353 18343869913614916526 12838862 33 18341315752408940992 13402501 40 18412825802219177128 13668630 136 10519988162145211357 14251757 52 17749115538867958780 14251764 18 11891336447903184595 14931854 50 17917999356135648896 14933364 13 18411983572043473147 15183329 4 15985106309975041644 15461852 350 18202558510918727871 1577012 14 18334287669535982915 15840311 113 17749395901780442892 15849732 13 18334579070477104852 15961568 22 18260548892434126037 16989713 51 17915455207185061479 1754911 235 18202275897802414717 18006028 8 10737280264392433018 18335252 114 17917707985480389404 18608769 82 18341054132992355635 19611394 137 17970078944472469947 2026 5 9727636103317567045 20567600 254 18412825793587050819 20721686 124 17989208106070888022 21033648 29 18339630243811427752 21315759 40 14836404727038384789 21585482 111 18265615373754987189 21792934 111 18060412531584701880 221357 26 17704072880783420960 22224240 67 14707206652082222960 23198884 109 15626229030610859971 23522609 53 10158856999766573867 23559900 14 17846214523076112794 23576562 1 17773579689845185813 24771293 8 18186801341204505277 249057 3 16702018708092099972 335352 9 18272657857757621230 3411729 13 18260264118991409082 3545911 37 18342177790804541106 3627633 1 17689997160063079087 4073 2 18114186320082351067 4325135 7 18412261766425013567 5104073 3 18261397685831158683 53794403 172 18194400224165847960 5758199 1 17167863066791166947 58260988 393 15502365695862647164 59682541 35 18261683662017913467 59682541 52 16774079553462443030 59755656 215 18342461430645300486 59755656 520 18334851762046098630 9962374 69 8141502593592053777 > 506.37 24.64 2.3 0.84 6.83 0.98 0.03 -15.57 -4.49 1.09 -0.1 -0.31 -0.14 1.66 > 1111.226 > 277.3 > 2 5 10 $$$$