24792817 -OEChem-04202408223D 46 49 0 0 0 0 0 0 0999 V2000 3.1004 1.2770 -0.6804 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 -2.9619 0.9126 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8430 2.3310 0.3012 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 -2.5883 -0.3987 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7881 2.7842 -0.0295 O 0 5 0 0 0 0 0 0 0 0 0 0 4.7231 3.0794 -0.7134 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5924 0.8576 -0.2067 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1136 -1.4327 -0.6191 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3698 -0.4714 -0.0144 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6304 2.3504 -0.2445 N 0 3 0 0 0 0 0 0 0 0 0 0 -7.5952 0.7790 1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4499 1.7793 1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1558 -0.6490 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6021 1.9188 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4299 -0.7789 -0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9554 -0.4544 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2488 1.2115 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2734 0.1131 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7480 -1.1632 -0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9025 0.3497 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8291 -2.2073 -0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -0.6996 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4608 -1.9771 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -1.3947 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7777 -0.8506 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0598 0.4842 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7741 -1.6769 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3382 0.9927 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0525 -1.1685 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3346 0.1664 0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1681 0.7692 1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2846 1.1271 0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8212 1.5077 2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8933 2.7565 1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5323 -1.0323 1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0557 -1.2754 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1034 2.8939 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2280 1.9119 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8873 -0.1555 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5138 -1.8179 -0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5358 1.3449 0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1769 -3.2097 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1741 -2.8407 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6125 0.4854 0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8277 -1.8127 1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3419 0.5272 0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 17 2 0 0 0 0 4 24 2 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 16 2 0 0 0 0 8 19 1 0 0 0 0 9 22 1 0 0 0 0 9 24 1 0 0 0 0 9 44 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 M CHG 2 5 -1 10 1 M END > 24792817 > 0.8 > 1 19 25 3 5 21 23 26 24 22 2 15 6 14 17 10 13 7 20 4 18 12 11 8 16 9 > 33 1 -0.19 10 0.91 14 0.3 15 0.06 16 0.45 17 0.54 18 0.09 19 0.18 2 -0.19 20 -0.15 21 -0.15 22 0.12 23 -0.15 24 0.54 25 0.09 26 0.19 27 0.19 28 0.13 29 -0.15 3 -0.57 30 -0.15 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 5 -0.52 6 -0.52 7 -0.42 8 -0.63 9 -0.55 > 5 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 9 donor 6 18 19 20 21 22 23 rings 6 25 26 27 28 29 30 rings 6 7 8 16 17 18 19 rings 7 7 11 12 13 14 15 16 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 017A4EF100000001 > 86.1964 > 50.87 > 10 15 18335708226380607739 10411042 1 18048311143090158754 10554248 39 18201145547428407791 10595046 47 18411131472091484686 10906281 52 18060431209379483463 1200032 147 17823139102968146112 12107183 9 17906166248994423418 12236239 1 18409445873468573227 12596602 18 18113335289249255595 12788726 201 17561090172003256032 13167372 99 18412544284355850040 13533116 47 17749949956097269922 13785724 45 17908139872541276526 14251764 18 18413387640266484087 14294032 229 17632013173416290687 14394314 77 18413112766608080729 14790565 3 18341334405720406519 14849402 71 18341334491615303065 14933364 13 18411138026163813171 15183329 4 18410851057839522061 15419008 145 18189041011750978024 15475509 35 16226598582251876906 1577012 14 18412543227667340340 15840311 113 18336551521623558277 16760501 71 18408608075646657221 16989713 51 16915930959278211423 19611394 137 18115881865780415651 20157964 124 18407758145222339226 20281389 69 18334012778944285269 20511986 3 18340471344816517892 21033648 29 17559654266379949058 21130935 74 18261395529451984459 21298829 104 18338517555741517140 21315764 268 18260824856751238668 21781055 127 17131565933681225538 21859007 373 17387116577675978349 22149856 69 17703522008515620683 23081809 10 18131060533380735231 23522609 53 18130243617853589825 23559900 14 18201708548731285115 23576562 1 12031200899216494387 245318 6 17679315310794900436 3004659 81 18342455912002663202 34797466 226 17988651799914011718 350125 39 18343018891783511337 3663271 9 18408604760375062227 397830 11 17168439275688458601 4073 2 18114184189340579370 4340502 62 17530966869185712507 5104073 3 18186800305157232538 86090 222 15648181746827803114 > 559.44 21.6 2.91 0.87 4.76 0.79 -0.12 8.46 -4.76 -3.27 0.19 0.38 -0.04 -2.08 > 1235.855 > 296.7 > 2 5 10 $$$$