5940755 -OEChem-04252407133D 51 54 0 0 0 0 0 0 0999 V2000 -1.1908 3.2352 -0.3432 S 0 0 0 0 0 0 0 0 0 0 0 0 9.1045 -0.8874 0.1934 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8259 3.2532 1.1618 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0241 1.8610 0.5816 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0725 4.1646 -0.3464 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2782 3.3739 -1.2971 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5555 -1.1255 1.7468 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3872 -2.1220 -0.5244 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6712 0.3760 -0.2524 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7888 0.6540 -0.6262 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5908 -0.4208 -0.7399 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7724 0.0133 -0.7880 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2156 -0.1775 0.3689 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7901 -1.3043 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9482 -1.0029 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5450 1.6200 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3927 0.5130 -0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7117 -0.2908 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8394 1.4540 -0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6783 -2.5367 -0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1002 0.2755 1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 -0.7618 -0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9050 1.0151 0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3845 0.1801 -0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9832 -1.9468 0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5453 -0.9278 -0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1606 1.2242 1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7169 -3.4661 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8671 -3.1728 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3721 -0.6783 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6103 -0.3456 0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8274 0.5959 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5323 -1.7857 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4431 0.7626 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1480 -1.6189 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5138 2.3011 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7890 -2.7862 -1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0196 0.4475 1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4579 -1.6501 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1550 1.5704 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8906 -1.7381 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9611 -1.9241 -0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2950 2.1631 1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6264 -4.4211 -1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6737 -3.8978 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4611 1.4722 0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9340 -2.7880 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 1.7584 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5008 -2.4871 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1849 3.0924 1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1749 -1.9258 2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 16 1 0 0 0 0 2 7 1 0 0 0 0 2 8 2 0 0 0 0 2 9 2 0 0 0 0 2 30 1 0 0 0 0 3 50 1 0 0 0 0 4 23 2 0 0 0 0 7 51 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 40 1 0 0 0 0 11 18 2 0 0 0 0 12 13 2 0 0 0 0 12 24 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 15 25 2 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 19 36 1 0 0 0 0 20 28 1 0 0 0 0 20 37 1 0 0 0 0 21 27 2 0 0 0 0 21 38 1 0 0 0 0 22 26 2 0 0 0 0 22 39 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 25 29 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 29 2 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 32 34 1 0 0 0 0 32 46 1 0 0 0 0 33 35 2 0 0 0 0 33 47 1 0 0 0 0 34 48 1 0 0 0 0 35 49 1 0 0 0 0 M END > 5940755 > 1 > 1 9 4 7 8 5 2 6 3 > 51 1 1.49 10 -0.46 11 -0.49 12 -0.18 13 -0.18 14 0.09 15 0.03 16 -0.01 17 0.1 18 0.36 19 -0.15 2 1.49 20 -0.15 21 -0.18 22 -0.15 23 0.56 24 0.18 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.68 30 -0.01 31 0.18 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.5 51 0.5 6 -0.65 7 -0.68 8 -0.65 9 -0.65 > 6 > 15 1 10 donor 1 11 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 3 5 6 anion 4 2 7 8 9 anion 6 14 15 18 21 23 27 rings 6 14 15 20 25 28 29 rings 6 16 17 19 22 24 26 rings 6 30 31 32 33 34 35 rings > 35 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 005AA61300000001 > 113.6212 > 76.279 > 10 15 17489590078048160351 10100884 174 18334294301097896458 10190206 1 12757420645133332087 10258705 36 18057616378314792398 10299344 5 18410294722647588742 10411042 1 18336826485224678445 10533779 47 17060349492204275038 10625338 86 15051737477683781562 11181472 205 10952052273999890418 11200772 48 8286193959677848009 11456790 92 17275101718116044674 11497681 19 18187925041655419094 11672396 167 18267020743384659663 12522641 126 18042129932671991492 12539745 222 18060423491017135697 13248334 5 17903920298668752197 14040222 275 18263103096958299356 14068700 675 18334016102996252213 14150022 121 17917999334418544681 14394314 77 18335704897754755033 14849402 71 18198063775281780561 150020 25 13118003310156459798 15183329 4 8646774386805964375 15728490 51 18411138039017449762 16728433 281 12541231366040440111 16992727 255 8502658108030376903 16992752 21 18410301306874885932 16992779 147 16843585314425991280 17686467 74 18411976996986957648 18608769 82 18341611495509368002 20105231 36 18343306942988584062 21267235 1 18409730647824049852 21360443 89 18409161147270457874 21927370 108 18410294722289126589 23522609 53 18046380580553898333 23576562 1 9582932663255530603 249057 3 9799400140592764018 2747138 104 18410852179205866064 3383291 50 18259704514643360346 3552219 110 18060145357715223232 3711267 37 13830137212799900890 4058900 60 10663830667776368957 44389302 135 18337383826647611570 4461854 278 18058739125251474247 4516262 110 10231497181328555819 5104073 3 17986689258655029961 5219985 9 18186801395899421565 54039377 194 18259987093310211903 59521660 218 17531253923894731140 6057620 51 18187367632478393190 6201320 82 11383298279139732867 636775 8 18408889517049840902 6691757 9 16343980330546184711 9953998 17 18060422400654364419 9962374 69 18186519938867185092 > 666.97 31.08 3.67 1.09 49.46 2.05 0.18 -26.44 9.36 -5.86 -0.52 -0.51 0.17 -1.16 > 1446.977 > 362.8 > 2 5 10 $$$$