23905726 -OEChem-04192418433D 43 46 0 0 0 0 0 0 0999 V2000 1.4462 2.7367 -1.1245 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3712 -3.0232 -0.8680 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7844 2.1061 -0.8698 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2157 -0.0771 0.6098 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6172 -1.4767 -0.5716 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6805 1.1174 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1503 0.0406 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9299 0.1794 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3898 -0.9077 0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0425 0.8223 0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0676 1.1793 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0048 -0.9607 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5884 1.9925 -0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4753 0.6839 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3012 3.2327 -1.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2103 -0.4394 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3174 0.2368 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2478 -1.9092 1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0879 1.7068 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1572 -0.7651 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6229 -1.8371 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5580 -0.5401 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4355 1.6062 1.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1704 0.4826 1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2093 -2.6616 -1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2259 -3.5256 -1.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5037 2.0080 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5768 -1.7939 1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0077 3.8007 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7889 2.8622 -2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4960 3.9095 -1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7570 1.0657 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8507 -2.7558 1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5272 2.5855 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2277 -0.7077 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2759 -2.6176 1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1977 -1.3731 0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9122 2.4018 2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6334 -1.3528 -0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2197 0.4056 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8430 -2.9832 -2.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 -3.7955 -1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7199 -4.4395 -2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 25 2 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 10 2 0 0 0 0 5 16 1 0 0 0 0 5 25 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 17 2 0 0 0 0 9 12 1 0 0 0 0 9 18 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 14 16 1 0 0 0 0 14 19 2 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 22 2 0 0 0 0 17 20 1 0 0 0 0 17 32 1 0 0 0 0 18 21 1 0 0 0 0 18 33 1 0 0 0 0 19 23 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 38 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > 23905726 > 0.6 > 1 13 3 10 5 12 2 4 6 7 11 8 9 > 35 1 -0.57 10 0.36 11 -0.15 12 -0.15 13 0.63 14 0.09 15 0.3 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.57 26 0.06 27 0.15 28 0.15 3 -0.48 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.63 40 0.15 5 -0.55 6 0.12 7 0.18 > 3 > 8 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 donor 6 14 16 19 22 23 24 rings 6 3 4 6 7 10 13 rings 6 6 7 8 9 11 12 rings 6 8 9 17 18 20 21 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 016CC5BE00000001 > 89.3592 > 40.651 > 10165383 225 18130222791984277040 10906281 52 18041856119673804008 11227688 84 17268353817313978382 11370993 144 18129665184326593481 114674 6 18411705348663798818 11963148 33 18335413612862705106 12107183 9 17270057003579130635 12236239 1 15482670212287174769 12596602 18 16343419609026921291 12623949 98 18131080311220032006 12892183 10 18060703883562055441 13383665 225 18189070732502946388 13402501 40 18410013221669323098 13533116 47 17917996074833369275 13540713 4 18267855091555837972 13544653 18 18272091582555273417 13583140 156 17203600476381541873 13911882 115 18412545405622025586 14386348 63 18408039610991975811 14659021 117 15965970049293407782 14863182 85 18340494456051310286 14866123 147 17620483411113787969 15196674 1 17896317090342473313 15420108 30 17618215552365460128 15848702 151 18411140234225292355 15927050 60 17330277685220113364 15961568 22 17895196653613355220 17859628 70 18059579044818265358 1813 80 17385724703276576741 19141452 34 18340202003127888107 1979834 28 18341614866678725080 20403669 9 18187363242309764331 20645477 70 18343017766270036130 20693207 138 18267590091846438638 21033648 29 18129923664074866561 21033650 10 17024318422350389524 21197605 99 18126002908310156195 21267235 1 17967533519377536857 21285901 2 18334013873875979429 21623969 137 18272087214484207050 22182313 1 18336536127785640013 22224240 67 17916575574946127216 2260408 40 18126315066885774667 23557571 272 18260263019030848876 23559900 14 18335707108903211735 23572383 38 18408602582800470483 239999 70 18333730247532084250 25222932 49 17896029008978516674 3004659 81 17458344173452307052 3178227 256 18202559601898371842 335352 9 18040427820569057581 3421961 26 18272092652113296154 404807 14 17266116307083241847 4340502 62 17560801082170653162 465052 167 18333723629372622610 5104073 3 18270678658304877787 5309563 4 17628083291267686878 5326457 24 17988350585927524607 59755656 215 18413390938764639122 621550 34 18341886411928683968 7399639 24 18341320159214048784 9658208 31 17902508186377904877 9709674 26 18338510825136737508 > 508.39 12.45 3.44 1.4 7.94 1.12 -0.17 5.5 3.87 -2.59 -2.19 -0.87 -0.01 3.26 > 1131.59 > 269.3 > 2 5 10 $$$$