70405128 -OEChem-04252405393D 55 58 0 1 0 0 0 0 0999 V2000 -5.3798 0.0470 1.6373 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9275 -0.2223 -0.8066 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9450 2.3571 0.4483 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 0.4258 0.7049 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6765 -0.2525 -0.3826 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1308 0.9366 0.2479 N 0 0 3 0 0 0 0 0 0 0 0 0 1.3883 -2.4793 -0.3526 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7081 -3.0155 0.0181 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8432 -0.7496 1.5087 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4923 1.6651 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7254 1.1692 -1.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6543 1.5341 0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0888 -0.2083 -1.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0440 0.1430 0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8014 0.9481 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7173 -1.1783 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9291 1.7492 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0104 -0.7212 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0021 -1.7075 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3295 0.6435 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 -3.3303 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3088 -1.2886 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6434 1.0339 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9663 0.7204 -0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 0.0665 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0697 -0.0300 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4829 -0.7188 0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7951 -1.4676 0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8681 3.2817 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7544 0.6484 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7252 2.7248 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0746 1.8893 -2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3755 1.1452 -2.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2475 1.7757 1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1593 2.2701 0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 -1.0105 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5790 -0.3951 -2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6324 0.1647 1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8227 -0.5967 1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6181 2.1112 1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1130 2.6274 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5289 1.3646 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1873 -4.3855 -0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0976 -2.0322 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6530 1.2511 -1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6631 -0.1301 -1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6107 -2.5299 0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2855 -1.3594 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4629 -1.0811 1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2892 4.2860 0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1208 3.1591 1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4277 3.2357 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7503 0.9338 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3533 1.4604 -1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8411 -0.2662 -1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 15 2 0 0 0 0 3 23 1 0 0 0 0 3 29 1 0 0 0 0 4 25 1 0 0 0 0 4 30 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 24 1 0 0 0 0 7 16 2 0 0 0 0 7 21 1 0 0 0 0 8 19 1 0 0 0 0 8 21 2 0 0 0 0 9 27 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 16 18 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 20 2 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > 70405128 > 1.2 > 1 60 55 27 44 7 63 40 62 61 9 29 15 66 68 57 3 23 41 38 35 43 47 56 71 6 11 32 8 45 50 17 25 54 67 20 16 42 34 14 2 28 46 53 49 37 26 18 48 19 59 33 4 65 5 10 70 51 24 69 22 64 39 13 36 58 30 12 21 52 31 72 > 32 1 0.1 10 0.06 13 0.37 14 0.37 15 0.45 16 0.41 17 0.43 19 0.31 2 -0.57 20 -0.15 21 0.47 22 -0.15 23 0.08 24 -0.05 25 0.08 26 -0.14 27 0.37 28 0.06 29 0.28 3 -0.36 30 0.28 4 -0.36 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.84 6 -0.5 7 -0.62 8 -0.62 9 -0.52 > 7.6 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 9 acceptor 3 5 7 16 cation 3 7 8 21 cation 6 1 6 9 24 26 27 rings 6 18 19 20 22 23 25 rings 6 5 10 11 12 13 14 rings 6 7 8 16 18 19 21 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 04324C0800000001 > 118.4012 > 50.928 > 10 15 18259983786164080402 10165383 225 18335140921620765156 10299344 5 17846498141019860123 10670039 82 14476965545370535899 10674148 151 14261349146743604758 10835480 77 18336257930597450661 11724838 91 18410291419727820580 12236239 1 17632573808497746536 12516196 113 18412263922403435969 12596602 18 17917436376576366675 12623949 98 18198069083692456519 12717326 120 16154849018888911913 12730499 353 18410292493733570514 12788726 201 16916506943496857505 13782708 43 17679021496155685938 13947934 56 18334577946404026189 14251764 18 17704068499995568575 14461889 52 18334292063250532482 14856354 85 16415191300599271101 15183329 4 8574715697968172221 15419008 91 17677315196344446069 15510800 12 17677343831118008395 15728490 51 18342455980558856743 16990366 60 17906173954272533262 17349148 13 14418141668752330888 17492 89 18053945043920818990 17844677 252 18269558251994002421 18335252 98 18408887330167519363 190975 80 18411418427973849299 19319366 153 18202273702309267502 19377110 9 17846219930202639337 21049683 271 18412544331585543201 21197605 99 18410577309599310155 21365058 27 16917350333646079879 21623969 137 18409731742487030007 22149856 69 18272099249462138193 22224240 67 18408038524555212450 23522609 53 17631750356268026753 23572383 38 17968107417139825043 3178227 256 18410572899426981040 335352 9 18412547601389245302 350125 39 18409728504593099526 3663271 9 18202287962111964787 4017518 198 14129061375309819504 4073 2 18188777132996374289 4325135 7 18413668019599247005 4339292 15 11458689579985291208 4340502 62 18411700984675728582 437795 51 18272365399542044392 5104073 3 18265617572281461617 5381727 24 18408600350124234914 54076057 127 17846503604303365238 59682541 35 18335420205114258240 6081469 158 8935011382468007288 > 578.72 22.17 2.76 1.18 25.05 0.77 -0.11 2.38 4.38 -3.72 0.03 1.31 -0.15 0.93 > 1230.203 > 324.5 > 2 5 10 $$$$