73213687 -OEChem-05132419113D 63 66 0 1 0 0 0 0 0999 V2000 -0.5134 0.9160 -1.4766 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6753 -3.2544 0.6847 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7273 2.4762 -1.3005 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1922 -1.2483 1.6367 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5570 1.0538 1.0744 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1277 -0.2081 0.7923 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6395 -0.2515 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7526 -1.0884 -0.9364 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1577 -0.6162 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7263 -0.6918 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9899 0.9318 -0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5861 0.0851 -1.9432 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7515 1.1749 1.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5696 2.2962 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0966 2.3295 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 -1.1124 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5193 -0.1823 1.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9931 -1.5704 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2018 -2.4116 -1.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2912 0.0737 -0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2816 -0.3000 -3.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2764 -2.0778 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1716 1.3607 2.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5836 0.3426 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2331 -0.6293 0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5817 -1.8352 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2655 1.6057 -0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6110 -0.4053 0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6425 1.7965 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2710 0.8737 0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5020 0.5666 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 -0.9376 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2571 0.0528 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4494 -1.6117 -0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4089 0.2689 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6725 -1.4198 1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0685 0.9470 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5011 0.7876 -1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4636 0.7376 -1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7570 3.0668 -0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1938 2.5559 0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4685 2.2870 -0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8804 3.2909 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3365 -1.0478 2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3285 0.7152 2.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5847 -0.1829 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6694 -2.4385 0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0760 -1.6572 -0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5362 -1.6347 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4579 -3.1566 -0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0749 -2.2880 -2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4092 -2.8527 -2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6150 -0.9251 -3.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1202 -0.8301 -3.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0793 0.5986 -3.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9363 0.5237 3.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 2.3534 2.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0921 -2.5893 1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 -3.7923 1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1322 2.7309 -0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5017 0.7124 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3681 -0.5049 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4502 1.1201 -0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 20 1 0 0 0 0 2 22 1 0 0 0 0 2 59 1 0 0 0 0 3 27 2 0 0 0 0 4 28 2 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 21 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 23 2 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 20 1 0 0 0 0 16 22 2 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 24 2 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 26 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 M END > 73213687 > 0.8 > 3 22 45 8 44 79 50 75 40 4 60 25 30 43 6 66 11 67 41 77 53 72 76 9 86 31 39 33 16 5 19 10 80 52 20 21 64 81 73 34 14 55 82 56 26 58 42 29 74 51 27 70 62 84 12 15 69 54 47 38 48 7 23 32 49 46 18 17 2 24 35 85 78 83 13 59 63 71 68 1 65 36 61 37 28 57 > 27 1 -0.36 12 0.28 13 -0.28 15 0.14 16 -0.14 2 -0.53 20 0.08 22 0.08 23 -0.3 24 0.09 25 0.09 26 -0.15 27 0.47 28 0.47 29 -0.14 3 -0.57 30 0.09 31 0.28 4 -0.57 5 -0.36 56 0.15 57 0.15 58 0.15 59 0.45 6 0.14 60 0.15 8 0.14 > 5.6 > 10 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 7 17 18 hydrophobe 5 1 8 12 16 20 rings 6 16 20 22 24 25 26 rings 6 24 25 27 28 29 30 rings 6 6 7 11 13 14 15 rings > 31 > 1 > 2 > 0 > 0 > 0 > 1 > 5 > 045D26F700000003 > 104.1269 > 50.877 > 10 15 18260552233570100088 10165383 225 18335704932056535750 10319926 262 18333450945550583306 11045977 3 18410294722267559914 11370993 144 18408320008491278666 11595378 159 17022891329361767796 11991303 11 17203325671351860015 12236239 1 16660368081886523542 12422481 6 17385443189644959175 12516196 113 14851605479239234596 12553582 1 15430028877458051190 12596602 18 17022903475397464272 12633257 1 18334566962953734640 13402501 40 18341612603099468161 13544653 18 13334730211322082582 13685833 64 11746943083612283257 13782708 43 18200880685438587746 14341114 176 18333170570365250276 14840074 17 14706930644456637066 15183329 4 12967133800306833804 15238133 3 18130784603691795336 15510800 12 11097848549991811488 16994733 274 17131558237341820713 17980427 23 18334577996703782183 1813 80 15936406771407415636 18335252 114 17060331873367068601 21033648 29 18130495444686341216 21033650 10 12390973292425210674 21792934 111 18113911429823209153 21859007 373 17096073702916206549 22122407 14 17346609560223277177 22149856 69 18119279224278037185 23559900 14 18264796309767176478 23622692 88 17385446522750810879 24771293 8 18411143507634606145 2838139 119 17275098410263148193 3004659 81 11167950151993996492 345986 75 14996269319306864716 3737641 26 15720218501847323368 392239 28 18411705353005648017 4093350 32 16916798318842657341 463206 1 11170209669331292880 57724786 102 17846210129177480272 6608658 132 14764081016911486043 > 608.62 16.52 2.52 1.95 2.38 0.33 -0.88 -7.31 6.26 -0.66 0.05 -0.36 0.12 1.33 > 1319.977 > 333.4 > 2 5 10 $$$$