69970890 -OEChem-05052415083D 48 51 0 1 0 0 0 0 0999 V2000 -5.3822 -0.5224 0.2235 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7845 -2.6828 -0.4737 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7525 1.3324 0.1714 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0641 2.5434 0.1814 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4120 2.2874 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2112 0.0643 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0528 0.9770 0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2618 3.0710 -1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2389 -0.1238 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1172 1.2757 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2782 -0.8151 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4742 -0.0527 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4442 0.8282 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8334 -1.3499 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0412 4.3702 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0258 -0.3969 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2229 -1.4820 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8391 -0.4904 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8717 0.4461 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1348 -1.8516 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2002 0.0212 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 -2.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4958 -1.3402 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9655 -0.9282 1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1087 -2.9042 -1.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4929 3.2884 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1108 3.1195 0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2233 2.2110 1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7183 3.2490 -1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7703 2.3353 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6869 2.1942 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1872 -1.8919 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0751 1.6676 0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2251 -2.2089 -0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1061 4.2136 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9695 4.8409 -2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6475 5.0800 -0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7040 1.5168 0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3592 -2.6111 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0050 0.7497 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6940 -3.3365 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5301 -1.6712 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0486 -0.9905 1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7528 -0.1941 2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5930 -1.9137 1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5523 -3.8995 -1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2064 -2.8653 -2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8358 -2.1640 -2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 17 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 15 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 14 2 0 0 0 0 10 12 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > 69970890 > 0.8 > 6 4 8 2 5 1 3 7 > 32 1 -0.36 10 -0.3 11 -0.15 12 -0.05 13 -0.15 14 -0.15 16 0.08 17 0.08 18 0.05 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.28 3 0.05 31 0.15 32 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 0.26 40 0.15 41 0.15 42 0.15 5 0.14 6 -0.2 7 -0.14 9 0.05 > 4.4 > 8 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 3 cation 5 3 6 10 11 12 rings 6 18 19 20 21 22 23 rings 6 3 4 5 6 7 9 rings 6 7 9 13 14 16 17 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 042BABCA00000006 > 82.7626 > 40.714 > 10622 236 17628617950466747607 11045515 52 18187079568083464741 11265709 11 18408606976087608689 11315621 246 18342185436479350950 11524674 6 16487253248847931142 11578080 2 12030416925465711371 12107183 9 18271536351296335099 12166972 35 17385450942129480630 12236239 1 18114186311164614794 12403259 226 18412537713557599392 12553582 1 18261661641013789267 12788726 201 18115581548191223184 13009979 54 18200603617408767057 13140716 1 18127699434093694507 13540713 5 17912373319067548135 13685833 64 18335145301485178147 13690498 29 18266754476364171014 13862211 1 18413671322766857075 13911987 19 14996870727104309686 14347332 77 18262795160567031114 14508225 48 18336817658618550861 14955137 171 18262248810630326761 15042514 8 18337958878905638665 15196674 1 18339925918303251640 16087824 20 18190740826990432741 16110190 28 18273500091120568083 17349148 13 17603589599990031186 17492 89 18051409871092741727 17539 30 18336253544655074309 17857418 61 18413668015679111834 1813 80 18336000708604358101 19141452 34 18202566189687535527 19319366 153 16685405370880291911 21033648 29 10807652217085078666 21236236 1 18341332175984001273 21267235 1 18410302410143163675 21641784 216 17968393259966361900 22122407 14 14764350469858419451 22950370 63 18411420635143966622 23402539 116 18412822503673770214 23522609 53 18125754337140970233 23559900 14 18272078444029022737 25147074 1 17984994945300978703 283562 15 18187929409046179480 2838139 119 11746934304435821378 3004659 81 18186239528910611786 335352 9 18413388740110278589 350125 39 18412546488265358416 4214541 1 18268430144879800944 4340502 62 14333413349918348709 4409770 3 18191014604604475157 497634 4 18201727202444560760 5081480 168 16515960475584134125 5104073 3 17916871360385155451 6058803 2 17840315746493725277 7164475 11 18334014965547090300 7237137 82 18187930521812091332 7970288 3 18198615717076013710 > 497.77 13.53 3.71 1.03 11.37 3.02 -0.25 -11.21 1.74 -2.54 -1.88 -1.34 0.01 -0.63 > 1094.209 > 271 > 2 5 10 $$$$