7936336 -OEChem-05052414053D 40 43 0 0 0 0 0 0 0999 V2000 2.2759 -0.7298 -1.5629 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3974 1.6041 -0.6056 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8109 1.6822 1.6868 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -0.6032 0.9657 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9619 1.5660 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9798 0.1228 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1346 -2.2193 -0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 -1.9490 0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 2.2621 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1493 2.2666 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7815 3.6566 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2506 -3.5324 -1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7140 -3.0331 1.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3964 0.6389 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1529 3.6611 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9689 4.3561 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7433 -0.6911 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0931 -4.5870 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8282 -4.3429 1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1335 1.3562 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4974 0.8491 1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4296 -0.2139 -0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6839 0.1767 0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6162 -0.8863 -1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0119 -1.4104 -0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0814 1.7412 0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1366 4.2052 -0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4572 -3.7306 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5068 -2.8537 2.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0773 4.2059 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9717 5.4419 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1789 -5.6110 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7087 -5.1758 1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4642 1.5246 1.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5616 -0.3934 -1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5551 0.3362 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6487 -1.5638 -1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1080 -1.5923 -1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0368 -2.3720 -0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8847 -0.8229 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 2 20 1 0 0 0 0 3 20 2 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 9 11 2 0 0 0 0 10 15 1 0 0 0 0 10 26 1 0 0 0 0 11 16 1 0 0 0 0 11 27 1 0 0 0 0 12 18 1 0 0 0 0 12 28 1 0 0 0 0 13 19 1 0 0 0 0 13 29 1 0 0 0 0 14 20 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 21 23 1 0 0 0 0 21 34 1 0 0 0 0 22 24 2 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > 7936336 > 0.8 > 1 49 14 42 25 7 11 36 33 60 16 43 4 59 20 45 50 46 38 9 15 44 18 41 57 5 54 32 40 22 19 13 58 35 24 23 8 39 53 28 21 26 48 31 29 12 34 56 55 51 2 30 47 3 17 10 52 37 6 61 27 > 37 1 -0.08 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.09 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.23 20 0.63 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.14 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 0.05 6 0.33 7 0.04 8 0.23 9 0.08 > 4 > 6 1 3 acceptor 1 4 acceptor 5 1 4 6 7 8 rings 6 14 17 21 22 23 24 rings 6 5 9 10 11 15 16 rings 6 7 8 12 13 18 19 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0079195000000001 > 76.8842 > 30.52 > 10090160 65 18268988872448197837 1100329 8 18193829565119773872 11069576 57 18200859760689692687 11370993 70 18047750687530852777 11421498 54 17988373666596379145 114674 6 18260835899096481747 11578080 2 17823414890395197748 11991303 11 17683246129177828500 12107183 9 18054521201579223137 12156800 1 13877601759407163975 12553582 1 18122628258031635183 12788726 201 17398691007569071546 13004483 165 17760929541345564592 13052359 8 17689997164684158528 13533116 47 18343581876639950891 13692114 37 17767677626847425830 13785724 45 18053959350952598383 138480 1 18338517426227236238 14251757 5 17114672813545712190 14844126 61 17181652871244624466 14863182 85 18335990873340422124 15664445 248 18412269406501621316 16728300 4 17390185379628850896 17138139 8 17195425839547178711 17974551 9 14328078261791986591 1813 80 18267305318382602827 19319366 153 18127123306837789143 19427546 62 17905045107848489109 20028762 73 18271523208332600582 20291156 8 18195248802212849395 20511986 3 17846209021139201365 20567600 347 18263080092353825730 20645477 70 18337104670245617853 20775438 99 17760040139898335069 20775530 9 18194965128297480627 21133410 32 16302378065472706706 21133410 52 18196907025147492766 21133410 58 18192970670904823703 21133410 62 17326583287654810983 21421861 104 18341057354323017489 2255824 54 18411140276626605484 23598288 3 17037852160842531308 238 59 18336557117348876811 38695281 34 18120646087780249217 4058900 60 18263372558347733981 4409770 3 17330277680623406648 463206 1 18117570534872640907 613672 6 17905020596322450743 7097593 13 18270405988438845809 86090 222 17242485847975840683 > 501.62 8.18 6.35 1.3 16.52 2.01 0.1 1.64 -0.97 -9.46 0.33 -0.03 0.7 -0.84 > 1106.51 > 270.2 > 2 5 10 $$$$