11196935 -OEChem-06181303543D 47 50 0 1 0 0 0 0 0999 V2000 4.9868 1.1276 -0.7217 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7273 0.0523 -0.6468 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6458 -0.7891 0.2761 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1753 0.4589 -0.2028 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0553 -0.6911 -0.3149 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7932 0.5721 0.1724 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6594 0.4099 0.3239 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5805 1.7881 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2728 -0.9436 -0.1593 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0405 -2.1027 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0494 1.7851 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0573 -1.8184 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4929 -2.1614 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1535 0.2787 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3696 -1.2149 -0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0065 0.6845 1.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7162 0.5702 1.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7639 -1.0595 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5178 1.5280 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5249 0.1214 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8069 1.4038 -0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7184 -0.7811 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2314 0.3955 -1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9322 -0.6248 -1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5525 2.0117 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0823 2.6237 -0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1982 -0.9619 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5002 -2.9548 0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0071 -2.2238 -1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0821 1.7879 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5376 2.7148 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7988 -2.7284 -0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1384 -2.0816 0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 -3.0814 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 -2.2302 1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5053 -1.4284 -1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -1.5586 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5657 1.5979 1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0683 0.7240 2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5935 -0.1480 2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3363 1.5472 2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7419 0.5065 2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1348 -0.1917 2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9509 -1.1216 1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1661 -1.9670 -0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0747 2.5133 -0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3688 2.2443 -0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 20 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 2 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 21 47 1 0 0 0 0 M END > 11196935 > 0.6 > 1 > 12 1 -0.57 14 0.45 15 0.06 18 0.06 19 -0.29 2 -0.57 20 0.49 21 -0.14 46 0.15 47 0.15 6 0.06 7 0.14 > 1.4 > 6 1 1 acceptor 1 2 acceptor 5 5 6 12 14 15 rings 6 3 4 5 6 8 11 rings 6 3 4 7 9 10 13 rings 6 7 9 18 19 20 21 rings > 21 > 6 > 0 > 0 > 0 > 0 > 1 > 4 > 00AADA0700000001 > 64.1939 > 30.542 > 10366900 7 17561370595007942466 10498660 4 18407762525677687004 10967382 1 18410011022323703470 11132069 177 18411975888278376467 11315181 36 18060426832976289096 11471102 20 18411138030748872454 11578080 2 16771250668531243483 12011746 2 18413112757895696662 12236239 1 17846781793492391709 12403259 226 18411412917161757617 12403259 415 18413101754168846257 12403260 363 18265327322322347003 12592029 89 18260263019516087571 13224815 77 18131069333393840426 13533116 47 17917993841086475678 13571099 22 18341896277257312820 15099037 51 18409166614879402423 15196674 1 18410012108945167711 15536298 74 18343298162930068698 1601671 61 18334576849894876388 16945 1 18267297827579758914 17349148 13 17988925556902978197 18186145 218 18272090470047889651 19862831 5 18341894077970384639 200 152 17775002384396412013 20645477 70 18341051813883822934 21029758 11 18343021098995768329 21267235 1 18411708655424093599 21285901 2 18260828142258646284 221357 26 18341326721924057741 221490 88 18264777725475080955 22393880 68 18337946767145005647 23402539 116 18343295994114165343 23402655 69 18342458136030532846 23557571 272 18128826419957798199 23559900 14 18271804670271441392 2748010 2 18412269436503348422 2838139 119 16300043764184945165 2871803 45 18410013208794451022 296302 2 17022623086936326144 3004659 81 18260831454464570278 3286 77 17560795481875950506 335352 9 18337954459078017967 34934 24 18409444830297805574 350125 39 18410297999887159081 3545911 37 18411983580759910870 4028521 119 18410292501753766943 4280585 95 17335629604949048070 474 4 16516541065248165364 495365 180 17560787866946589354 5104073 3 18410293583948220411 59755656 215 18262232210803345333 69090 78 18342735230462634207 9709674 26 18337954613834289011 > 420.43 9.49 2.08 1.04 2.1 0.45 0.49 -0.68 -2.33 -0.29 -0.1 -0.14 -0.23 0.32 > 906.817 > 229.7 > 2 5 10 $$$$