3153587 -OEChem-05072409373D 44 46 0 1 0 0 0 0 0999 V2000 1.3252 1.2882 -1.3296 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3209 -1.9573 -1.0756 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1517 2.6030 -0.0334 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3386 -0.6810 -1.8909 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2653 0.0734 0.6530 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5204 0.2959 -0.3991 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7959 -0.8116 0.4095 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 -0.5098 -1.3276 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4566 -1.1166 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8649 -0.8272 -0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8470 1.5086 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8350 0.2018 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9911 -0.8432 -0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7027 1.2900 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2367 -0.9774 0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1917 -0.5863 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9773 1.1986 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5112 -1.0688 1.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8244 -0.5915 1.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8950 -0.3653 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3815 0.0193 1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9233 -0.1450 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2002 -0.3693 1.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2706 -0.1430 -0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8338 0.9042 -0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0473 1.6102 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2843 -0.8740 -2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6624 -0.7648 0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5774 -2.2074 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 -0.9734 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 2.2096 -0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5767 -1.8308 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6591 2.0419 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8228 -1.9831 1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2707 -0.7649 2.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4638 -0.3551 -1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3739 -0.0518 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7031 -0.3714 2.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8016 0.0000 -1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1307 0.2824 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1313 1.6772 -0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5158 2.2495 -0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7856 0.8833 0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7683 2.2256 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 3 11 2 0 0 0 0 4 13 2 0 0 0 0 5 22 1 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 15 18 2 0 0 0 0 15 32 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 19 23 1 0 0 0 0 19 35 1 0 0 0 0 20 24 2 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 3153587 > 0.8 > 2 78 55 99 4 70 85 28 27 66 22 29 63 53 35 30 14 68 109 13 48 74 82 40 59 56 1 42 111 17 7 98 3 36 47 107 20 93 95 46 76 73 45 65 90 32 43 41 77 39 96 110 19 34 52 83 86 100 104 84 18 80 79 12 8 112 38 15 51 11 26 87 62 16 25 31 92 105 64 44 6 37 49 33 69 72 5 89 81 91 60 101 24 71 9 54 61 21 102 88 67 108 57 10 58 103 75 23 94 97 50 106 > 35 1 -0.37 10 0.57 11 0.77 12 0.12 13 0.57 14 -0.15 15 -0.15 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 0.28 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.36 6 -0.24 7 -0.55 8 0.29 9 0.06 > 7.6 > 7 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 1 6 8 10 11 rings 6 12 14 15 17 18 21 rings 6 16 19 20 22 23 24 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 00301EB300000002 > 83.1381 > 35.522 > 10 15 18335420188366892444 10162869 55 18201992266577690895 10299344 5 11025794284637043273 10319926 262 17168150074260715651 10429389 143 17775564213806968417 10533779 47 17749962055399360259 10595046 47 14333140632754532943 10693767 8 11098393934351840360 11456790 92 17749400243913698905 11524674 6 17676488371536314595 11545043 162 16732977647893777316 11991303 11 11239705401350842636 12236239 1 17561365088554251991 12592606 108 13984668083784850219 12778500 126 17967531272735328512 12838862 33 17346587565326696441 13150687 139 15123516916865495052 13540713 5 18051406572741825934 13668630 136 7997970168011207097 13673619 4 13551188900877284615 13685833 64 16226044496725701682 13914758 101 18335421240818652281 14123256 10 14764346042136668835 14251764 18 18409728499522795767 14347424 109 18040715896362336908 150020 25 12967127224833164505 15003188 100 12607400010164271874 15142383 8 18334012796219262256 15183329 4 16630529544238150835 15348495 7 17677338340946659817 15419008 145 18261385586265168137 15475509 35 16516228697004191928 15840311 113 17775563170198409248 15961568 22 15482678969978537186 20157964 124 18130794434371022687 20511986 3 17489581243158007959 20554085 129 17275094016459434451 20812841 46 18186799141088882147 21150785 3 12391510888943635499 21267235 1 12757149073944939087 21298829 104 17632588123777011425 21344244 181 12613029462533453536 21344244 246 8934460535769972848 21360443 126 12535334714664634052 21403212 168 18411133628049068146 21591340 7 18411975876337811135 21774942 28 18200036123575670897 21781055 127 16733841753118407615 21859007 373 17968651623676235397 23035841 295 13984661460291210123 23424782 7 11959721686237227469 23559900 14 15719966846496336543 246663 6 12251903685720134337 2767999 5 17418375804853993186 300161 21 17561366179834634631 312425 54 17603585274256513539 3472631 163 15841548617829710170 34797466 226 13039189212611983035 351380 3 12973598962784531579 4325135 7 13901904514382390049 5385378 56 17240481356737251267 58260988 587 14708072011025724372 6371009 1 17918279761681626265 > 505.48 24.6 1.64 1.47 23.63 0.63 0.19 4.28 -11.58 -1.21 -0.2 -0.11 -0.31 0.43 > 1071.191 > 283.3 > 2 5 10 $$$$