7498662 -OEChem-04252422343D 47 50 0 0 0 0 0 0 0999 V2000 -6.3870 -1.6246 -0.8179 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4099 -1.6577 -1.1431 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1153 -1.9299 0.2294 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0606 0.4337 -0.1674 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6028 0.3613 0.1027 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9686 2.8568 -0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5493 2.9614 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6999 1.7470 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8788 1.6128 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6153 0.4064 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5253 1.5841 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8997 -0.8002 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 0.3760 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8304 -0.7212 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4969 -0.8147 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2023 -0.7595 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4503 -0.7508 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7027 -0.1772 1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9012 -0.4406 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -0.3318 -0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0927 -0.4453 1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5919 -1.2219 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4442 -0.2692 1.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0182 -0.0394 -0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0723 -0.5169 -2.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8033 0.0233 1.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5902 0.1382 0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4880 3.8120 -0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9544 2.6405 -1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5563 3.3786 0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9829 3.6478 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7288 1.7345 -0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7146 1.9489 1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 2.5212 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4025 -1.7603 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9480 -1.7945 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0501 1.2758 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1225 0.3842 1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6939 -0.0944 2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6060 -1.5740 0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8372 -0.3573 2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6461 0.0542 -1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3193 0.2523 -2.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6123 -1.5065 -2.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8327 -0.4420 -3.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2487 0.1616 2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6485 0.3661 0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 22 1 0 0 0 0 2 14 2 0 0 0 0 3 17 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 13 1 0 0 0 0 5 17 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 34 1 0 0 0 0 12 15 2 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 36 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 26 1 0 0 0 0 23 41 1 0 0 0 0 24 27 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 7498662 > 0.8 > 1 44 34 5 50 30 21 55 27 40 56 16 35 51 49 18 13 54 12 48 52 17 14 47 9 33 43 23 38 7 28 24 36 39 32 25 11 42 26 53 46 20 15 8 37 10 45 31 29 19 41 57 22 3 4 2 6 > 37 1 -0.08 10 0.12 11 -0.15 12 -0.15 13 0.12 14 0.71 15 -0.15 16 -0.05 17 0.54 18 -0.15 19 0.09 2 -0.57 20 -0.14 21 -0.15 22 -0.11 23 -0.15 24 -0.15 25 0.14 26 -0.15 27 -0.15 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 46 0.15 47 0.15 5 -0.55 7 0.14 8 0.3 9 -0.14 > 5.8 > 7 1 2 acceptor 1 3 acceptor 1 5 donor 5 1 16 18 21 22 rings 6 19 20 23 24 26 27 rings 6 4 6 7 8 9 10 rings 6 9 10 11 12 13 15 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00726BA600000001 > 89.3128 > 35.546 > 10066227 49 15357964639005516722 10290309 65 18199748042427634343 10299344 5 18272937136793045199 11315181 36 16732987531299288377 11524674 6 16200149906759193503 11963148 33 18408880758910767831 12166972 35 17240485835596993148 12236239 1 17676767583534036800 12516196 113 18202563990468809016 13073987 5 18335698278809277122 13668630 136 16370721509363031442 13673619 4 18413106177937851009 13914758 101 14418126301258982966 14118638 360 18334856069776477090 14251764 18 18411418431604022458 14556957 393 17167871841852634093 14849402 71 17631728412715706904 14856354 85 18334299799009183367 14933364 13 16630528436105121610 15131766 46 14690854779530930386 15183329 4 18408321103016933719 15301273 46 17632581530875149613 15419008 47 18060695091880363976 15461852 350 13334747838068488234 1577012 14 17603872148645528740 16087824 20 18265048047825815173 16110190 28 18130505340116755173 18335252 98 18343867706539309470 18608769 82 18343017805008903962 19377110 9 18114181895943548610 19427546 20 18114458956069127053 20157964 124 15357699695806372054 20281389 69 12679461971471867619 21150785 3 15574713612055876810 21267235 1 18410296916816467437 21792934 111 18411694405503652217 21792961 116 17821999892693168855 220451 1 13758350064531256684 22149856 69 18340781329248069824 22224240 67 17489867154630382407 22311459 1 18335701662890273282 22956985 138 17754728335428170034 23081809 10 17458631069126177132 23198884 109 14634865341210583085 23516275 137 15410076044054586126 23522609 53 18122095123936959029 23559900 14 16951132910224800049 23569917 315 17822574915747997450 23576562 1 11383247773758773746 249057 25 16950292775692665084 2747138 104 18409454712458339626 335352 9 18410006638380763845 3383291 50 18334858346320511435 34797466 226 18131075952798579124 350125 39 18411138026290816449 4325135 7 18260831501355678814 4938544 92 17988650628185142281 5104073 3 18196929981356248090 5219985 9 18260547844688828861 5283156 175 17603585218347948586 57527295 17 17750489860226539839 59682541 35 18340203089596157690 5969126 39 18261106366647110181 7237137 82 18261391113892918085 9663363 56 18408317805410101291 9953998 17 17561367292842944579 > 537.8 22.25 2.09 1.28 7.83 1.69 -0.07 -8.79 3.9 -3.01 -0.43 1.35 -0.26 0.08 > 1166.247 > 294.2 > 2 5 10 $$$$