70551789 -OEChem-05082407543D 57 60 0 1 0 0 0 0 0999 V2000 3.3797 2.8018 -1.1658 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0210 -0.1746 -1.8897 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0540 -2.4998 -0.2043 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1094 -0.2033 0.7818 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6289 -2.6342 -0.2379 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7090 -1.5229 -1.3855 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.1048 0.2532 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9896 1.1161 -0.1694 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4140 1.2224 0.4701 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0390 -0.1984 0.7568 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1489 0.2030 -0.5117 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9392 2.2935 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0548 -1.3753 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3069 1.7558 -0.4597 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4884 -1.1979 -0.3020 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5949 -0.1359 1.0304 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2748 2.0807 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0939 -0.1538 1.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7552 2.1145 -0.1643 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2826 0.7122 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3247 -0.6177 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4486 2.3027 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8364 0.5129 2.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2237 -1.5121 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2828 0.2631 -0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4832 -1.9712 -0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2261 -1.9661 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8098 -1.1107 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 1.0363 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3374 1.7529 1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6333 -0.5644 1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9759 2.5967 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6308 3.1690 -0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3681 -1.7955 -1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2665 -2.1868 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4570 2.1296 -1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7412 -0.8228 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8939 3.1097 -0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1715 1.7184 -1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6976 0.6874 2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1877 -0.1429 2.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6390 -1.0672 2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9362 2.6844 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3856 2.0002 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4245 2.0264 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4150 3.3991 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3582 1.4919 2.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9072 0.6514 2.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4343 -0.1136 3.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7489 -1.0935 -2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8224 -2.1787 1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6898 -3.0361 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 0.8866 -1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6119 -2.5937 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6378 -1.8629 -1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6274 -2.9640 0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6627 -3.5077 -0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 11 1 0 0 0 0 2 50 1 0 0 0 0 3 15 1 0 0 0 0 3 52 1 0 0 0 0 4 21 2 0 0 0 0 5 26 1 0 0 0 0 5 57 1 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 22 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 24 51 1 0 0 0 0 25 28 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 M END > 70551789 > 0.8 > 1 5 2 6 3 4 > 23 1 -0.34 11 0.34 15 0.28 16 0.28 19 0.48 2 -0.68 20 -0.28 21 0.45 24 -0.29 25 -0.14 26 0.34 27 -0.14 28 0.54 3 -0.68 4 -0.57 5 -0.68 50 0.4 51 0.15 52 0.4 53 0.15 56 0.15 57 0.4 6 -0.57 > 3.4 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 5 7 8 11 12 14 rings 6 16 20 24 25 27 28 rings 6 7 8 9 10 13 15 rings 6 9 10 16 17 19 20 rings > 28 > 9 > 0 > 0 > 0 > 0 > 1 > 3 > 043488ED00000001 > 114.0757 > 61.019 > 10062212 137 18341322315118611861 10366900 7 17312823779398375176 10369192 42 17485058011726375296 11578080 2 16807847629994372247 11796584 16 18130228138579814998 12236239 1 18060706099601181929 12403259 226 18412819200981374921 12403259 415 18131343098883292496 12553582 1 18115582647924818584 12916754 54 18413390960081025161 13009979 54 18202009785259050984 13140716 1 18341322306281186473 13224815 77 18343858926819009065 13583140 156 16950268633559869121 13675066 3 17988632000088429001 13782708 43 17131825521831461711 13944108 23 16023354707750364157 15196674 1 18410855451638746364 15788980 27 14117795795332947531 1601671 61 18265052427710436852 17349148 13 18260264148844423155 17492 89 18409724062885376059 17844677 252 18410578383387983305 18186145 218 17386000646161440456 18681886 176 18411416233219161336 19591789 44 18412543245126849175 20028762 73 18201434813397431863 20645477 70 18261954145650976148 20691752 17 17385439912485074704 21033648 29 17845351315605110314 21267235 1 18410301306753241283 21857420 4 16334080498783692790 22393880 68 18334007272548331100 23522609 53 18122660259807019049 23559900 14 18341608166324079736 296302 2 12396304755118989704 312423 11 18410859879808096261 335352 9 18266458715756462941 3380486 145 17609802033881886587 34797466 226 14779559966960322743 350125 39 18413110550256158403 4280585 95 17620761583467428902 44062 13 18341890745418654565 5104073 3 18343293752056691865 59755656 215 18270398283420237895 633830 44 18259700094878769337 9709674 26 18260268581108280537 > 539.61 11.21 2.78 1.37 2.1 0.3 -0.45 -4.25 1.95 0.69 0.55 -0.77 0.01 -0.48 > 1167.859 > 296.4 > 2 5 10 $$$$