54703779 -OEChem-04162407253D 59 62 0 1 0 0 0 0 0999 V2000 0.5960 -0.5760 -2.5826 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9989 0.7421 1.7173 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7281 1.3108 0.3302 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3138 0.2606 0.0161 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5206 2.0509 0.5485 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3004 1.1601 -0.1733 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1037 -0.4646 0.3979 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1095 1.7102 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4550 -0.1597 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3783 2.4719 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7240 0.6011 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0959 0.0407 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7305 2.7754 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2745 -1.9608 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1634 0.6756 0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2842 -0.0272 -1.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9017 2.3994 1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1253 -2.4535 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5810 -2.8445 1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4429 1.0623 -1.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4763 0.4911 -2.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3613 1.7845 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2828 -3.8299 -0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7385 -4.2210 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6825 1.5993 -2.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5894 -4.7136 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5349 0.8674 0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6747 -0.3754 1.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0415 -0.7178 1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6396 0.3404 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9742 -0.3119 1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3232 2.0696 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8215 1.9904 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2502 0.0250 1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6946 -1.2227 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5834 2.3140 -1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1956 3.5440 -0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5105 0.2595 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0206 0.3190 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9954 2.5993 -0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5547 3.8522 0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6324 2.4366 2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3020 1.4075 0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7209 3.1109 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6732 -1.8025 -1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0863 -2.4737 1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5854 0.4131 -3.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6581 2.7361 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 2.0439 1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9426 -4.2140 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1981 -4.9090 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5624 1.0085 -1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6013 1.5535 -3.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8523 2.6517 -1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7114 -5.7853 -0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2371 -0.5095 -3.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8911 -0.9632 1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5298 -1.6225 1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6504 0.5457 0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 56 1 0 0 0 0 2 15 2 0 0 0 0 3 27 1 0 0 0 0 3 30 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 6 22 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 16 21 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 19 24 2 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 47 1 0 0 0 0 22 27 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 26 2 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > 54703779 > 0.8 > 1 12 92 78 66 52 95 57 33 81 99 101 70 45 88 94 97 79 102 98 87 18 47 44 53 73 26 96 55 21 91 46 103 84 31 77 56 86 51 50 100 89 24 37 85 80 38 82 90 23 67 28 74 61 5 48 83 60 69 41 63 49 42 39 71 32 75 64 16 17 65 43 25 58 34 54 11 76 40 19 36 93 62 29 59 30 72 14 15 13 35 20 10 2 68 22 4 7 9 27 6 8 3 > 39 1 -0.53 10 0.27 11 0.27 12 -0.12 13 0.27 14 -0.14 15 0.62 16 0.08 18 -0.15 19 -0.15 2 -0.57 20 -0.03 21 -0.15 22 0.48 23 -0.15 24 -0.15 25 0.14 26 -0.15 27 -0.04 28 -0.15 29 -0.15 3 -0.28 30 -0.01 4 -0.81 45 0.15 46 0.15 47 0.15 5 -0.81 50 0.15 51 0.15 55 0.15 56 0.45 57 0.15 58 0.15 59 0.15 6 -0.47 7 0.55 8 0.27 9 0.27 > 7.2 > 9 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 5 3 27 28 29 30 rings 6 14 18 19 23 24 26 rings 6 4 5 8 9 10 11 rings 6 6 12 15 16 20 21 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 0342B6A300000001 > 73.3527 > 45.674 > 10074138 170 17899969736330661858 10165383 225 18261405455347511652 10369192 42 18335983159632133388 10835480 77 18335698305186209929 11135609 201 18270952561650436272 11421498 54 18059575750061151456 11578080 2 18116429250756895389 12422481 6 17895198847760874579 12788726 201 17836900654519698958 13533116 47 18265062336690378427 13540713 4 17896875457497069125 13583140 156 18266173925365563373 13782708 43 17749953245920665482 15183329 4 10519720968346612889 15219462 58 18050601510770353473 15927050 60 18341332297061224238 16114785 44 17626378288050648730 17913733 40 18410853269752993464 1813 80 17411048444787571246 18785283 64 18336544915911511890 19315958 150 18337115580195695001 19319366 153 18202278108839867322 20505436 4 17847058895738786541 20693207 138 17825396176484310175 21304303 172 17761214718816822866 21756936 100 18200025295936399544 22079108 93 18411138082019805552 22149856 69 18046097976427076483 22182313 1 17677047924523356647 22224240 67 18338516442980399545 229495 10 18268414746995036925 23557571 272 17458632151394593397 23559900 14 17823711754634738213 244849 19 17898281719651647189 25222932 49 18131069390189050367 3178227 256 18337950091993388514 3411729 13 18201726115226627301 4340502 62 18410863169874111163 437795 51 18341063934434558782 4403749 210 18191863637754654961 474 4 18341317917372631734 563151 40 18200032979116103142 59755656 520 18340483486836854104 621550 34 18260829263392802981 6442390 28 18336835289585582634 6669772 16 18343025497575068702 6691757 9 18124002854705785896 6703917 75 18266760119772063772 7399639 24 18187360995857362797 > 584.83 12.98 4.5 1.78 5.59 6.8 -1.11 -11.77 5.94 -6.47 0.16 1.43 -0.19 1.72 > 1256.746 > 323.4 > 2 5 10 $$$$