6451376 -OEChem-04182420433D 53 55 0 1 0 0 0 0 0999 V2000 1.4059 0.4998 -0.2159 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1142 0.4084 0.2105 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1337 -0.7270 0.4325 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7560 -0.9464 -0.1937 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5321 -2.0632 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0420 1.7981 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0503 -2.1423 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 -0.7113 0.4004 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9917 1.5750 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2087 -1.0450 0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0642 0.1280 -0.1861 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4298 1.4620 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5215 0.5343 -1.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5676 1.8371 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2185 0.6335 0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4881 0.0224 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 -1.1115 -0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3477 1.1713 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1059 -1.3233 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1377 0.4570 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9033 -0.6629 1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7836 -1.0129 -1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0541 -2.8947 0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6562 -2.2072 -1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7693 1.9048 1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 2.6804 -0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3656 -3.0757 -0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0467 -2.1999 1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 -1.4715 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0133 1.6003 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5854 2.5338 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6110 -1.9974 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2235 -1.0841 1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0976 0.0847 -1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4429 1.5762 1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9840 2.3077 -0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5502 0.6301 -2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1065 -0.3569 -2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9976 1.3998 -2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9346 2.7535 0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8758 1.8970 -0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3069 0.6855 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 0.6947 1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4749 0.0884 1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2820 -0.3412 -1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4209 -1.2843 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9394 -2.0419 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2864 1.2580 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4006 1.0144 0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0638 2.1303 0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0052 -1.5313 -1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1755 -1.3359 0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6599 -2.1493 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 20 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 21 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 14 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 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 18 1 0 0 0 0 16 19 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 M END > 6451376 > 0.6 > 1 > 0 > 3 > 4 3 16 18 19 hydrophobe 6 1 2 3 4 5 7 rings 6 1 3 6 8 14 15 rings 6 2 4 9 10 11 12 rings > 19 > 6 > 0 > 0 > 0 > 0 > 1 > 1 > 006270B000000001 > 54.8222 > 20.327 > 10366900 7 18041006124059806408 10967382 1 18410572898830680472 11132069 177 18409727382815364019 11471102 20 18412260631704054752 11578080 2 16413212299464329946 11806522 49 18408323263517183375 12011746 2 18408890603296440046 12236239 1 17749109993658600828 12251169 10 18336259119970562328 12403259 226 18337386046179767076 12403259 415 18334290950917442437 12592029 89 18334573516762897706 13140716 1 18263920106664106178 13675066 3 18260831522751179451 13862211 1 18408880733087359179 14115302 16 18187092779344338054 14178342 30 18051401877910262352 14787075 74 18270112538918805417 15196674 1 18410855477719468225 15375358 24 18333449846328930339 15536298 74 18342457045188006226 15788980 27 18408042914301770299 15848702 151 17702955729403167798 16945 1 18336536141129561882 17349148 13 18040716974261374019 17802600 8 18408882914935675905 17804303 29 18408608032928820046 18186145 218 18409161108525600628 19591789 44 18338235943014330606 200 152 18202841054909693409 20028762 73 18273207616733321031 20645477 70 18343865506592914046 21267235 1 18411145718339671914 21421861 104 17751916917974254331 21452121 103 18342730862544262984 21637258 2 15358242802899915560 21709351 56 18334007294508308613 22854114 111 18408323293634539553 22854114 59 18410853261226303713 23184049 59 18334009514558033164 23402539 116 18271798043136793277 23557571 272 18129948999928533439 23559900 14 18342459253270675276 2748010 2 18193000528683241762 2871803 45 18408318865623451703 296302 2 16558747944476877365 335352 9 18410572860281794878 34934 24 18411411788086122423 350125 39 18408886213671331148 351380 180 18341891900559128705 42 15 18333448742195300457 42630746 31 18413386540285370895 474 4 18411135874327377168 495365 180 17561075960636448410 4990 188 18131639962643441542 5104073 3 18410012139500491553 59755656 215 18263645078448981591 6333272 397 18410853287154350080 633830 44 18341890796731350471 69090 78 18343297093546632487 7364860 26 18342176614031020166 9709674 26 18410298012365924579 9999458 23 18335420166886703398 > 391.01 9.82 2.12 0.93 7.94 0.2 -0.27 -0.56 0.48 -0.48 0.11 -0.64 -0.07 0.41 > 798.906 > 224.7 > 2 5 10 $$$$