71881 -OEChem-04192421573D 57 60 0 1 0 0 0 0 0999 V2000 4.5732 -2.0133 -0.4690 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4114 -2.1083 1.3769 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9982 -3.5084 -0.2463 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4245 -1.7803 0.1744 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9473 1.4335 1.2788 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4854 2.4346 1.7718 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5457 -1.0446 -0.0065 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6967 -0.1460 -0.5211 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1576 -0.6842 -0.5806 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1905 0.8284 -0.4348 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6188 1.1603 -1.0070 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8326 -0.5197 0.4730 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3033 1.3498 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 1.6793 -1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6678 -0.9738 1.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9415 -1.5956 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1361 -0.6557 1.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3434 -1.2693 -0.5431 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6004 0.2128 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0533 -0.4866 -1.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 2.6439 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6869 0.9592 -2.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9623 0.4690 0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4353 2.9525 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5255 0.6399 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3617 -2.2539 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5763 2.0532 1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1125 0.2231 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7530 -2.0850 -0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2078 -0.9132 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2181 1.0570 0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2707 1.6683 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0673 1.9742 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9967 1.5408 -2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7570 2.7439 -0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0298 -0.1983 1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3721 -1.9247 1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6922 -2.6401 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9535 -1.5080 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5763 -1.4512 2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1738 0.2619 2.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3558 -1.4479 -1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1908 -0.3768 -2.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4020 -1.5189 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8313 0.1774 -2.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2504 3.3360 -1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9006 2.8736 -1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2893 -0.0022 -2.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1213 1.7365 -3.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7229 1.0170 -2.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6085 2.8136 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7722 3.9928 0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8156 -2.4903 0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2221 -0.0191 1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7706 -0.0276 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7419 -0.5799 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7155 1.1336 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 12 1 0 0 0 0 4 53 1 0 0 0 0 5 23 2 0 0 0 0 6 27 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 11 19 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 18 42 1 0 0 0 0 19 25 2 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 28 1 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > 71881 > 0.8 > 1 4 9 13 8 10 12 6 3 11 2 5 7 > 18 1 -0.34 11 0.14 12 0.34 18 0.14 19 -0.28 2 -0.34 23 0.45 24 0.06 25 -0.14 26 1.02 27 0.49 28 0.06 3 -0.34 4 -0.68 5 -0.57 53 0.4 54 0.15 6 -0.57 > 3.8 > 8 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 5 7 8 12 15 17 rings 6 11 19 21 24 25 27 rings 6 7 8 9 10 13 14 rings 6 9 10 11 16 18 19 rings > 28 > 4 > 3 > 0 > 0 > 0 > 1 > 10 > 000118C900000001 > 90.5642 > 40.817 > 10366900 7 18261961859127429032 10498660 4 14836128805196100369 11405975 8 18410302393548876507 114674 6 18187363203681958978 11578080 2 17701791385460525113 11640471 11 17703235138310451264 12107183 9 17983304725008596353 12166972 35 17917712349098564803 12236239 1 18060698395300317103 12422481 6 18119779548722725104 12553582 1 18265608793395065350 12633257 1 17168703158352673473 12670546 56 18272373057890855649 12788726 201 17328582822420959146 12892183 10 18341619265020726081 13134695 92 18410576145963249454 13140716 1 17975130156571942552 13224815 77 18261960751162854573 13533116 47 18411422795818179387 13583140 156 17987237910002809697 13675066 3 18259704510606225141 13782708 43 16443356416452596715 14022347 108 16950289481141349445 14178342 30 18049163563929804627 14223421 5 18408316683785639068 14739800 52 17489579099637206833 14790565 3 17902805389730685844 14866123 147 17112692592687187290 14955137 171 18129111034966935630 15420108 30 18127675223336939186 15475509 84 18057329374965636952 16945 1 18335980982193944956 17349148 13 17823691052707891237 17492 89 18338241560995551899 1813 80 16877663461198586717 20511986 3 17845918732620197261 20715895 44 17772198509856375337 20832881 197 18042969770402204563 21033648 29 17676478424744887013 21452121 103 18411132558538661224 21756936 100 17551789653065060048 21859007 373 17678157323277001493 22149856 69 18264510523825072419 22182313 1 17968923215474378917 23419403 2 18117253905767324188 23559900 14 17822302291848705871 2748010 2 18188758462667887828 3411729 13 18340201986222267264 3421961 26 18410292471952811362 34797466 226 17131843088210557757 350125 39 18337115566182099916 3633792 109 18339066117996887701 437815 12 18125729989292901430 474 4 18200029701966307240 495365 180 18412546539181992979 5104073 3 18411145740589845763 513532 50 18060149751360849572 5895379 119 16557366842056292448 7288768 16 16695231594687008112 7364860 26 18411981377810953222 9709674 26 18114467854845224803 9971528 1 18261112967341365797 9981440 41 17906731758210503992 > 536.8 10.27 2.97 1.64 8.68 0.53 -0.21 -0.22 2.74 -4.39 0.37 -0.08 -0.43 0.73 > 1160.996 > 295.3 > 2 5 10 $$$$