4887378 -OEChem-04262422153D 37 40 0 0 0 0 0 0 0999 V2000 -7.1663 -2.1264 0.5906 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2840 -0.1899 0.8807 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5445 0.6622 0.4848 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5229 -0.1769 -1.5417 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9887 -0.0446 0.4057 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6988 -0.8936 -1.3638 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2983 1.5005 2.0730 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7618 0.7382 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -0.8177 -0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0890 0.7763 1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6063 1.5259 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 1.4729 0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8356 -1.1050 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0358 -1.5420 -1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6277 0.9894 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5979 -0.1440 -0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7967 0.1862 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9924 2.3974 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3393 2.0503 -1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2528 -1.4909 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9687 0.4354 -0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7725 -0.8509 0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1051 -0.3444 -0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9088 -1.6308 1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0751 -1.3777 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8016 2.1099 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2206 -2.2293 -1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4165 3.1866 -1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0037 2.5256 -1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8983 -0.6083 0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6006 -2.2043 -0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3699 -1.9546 1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0246 1.2327 -1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8833 -1.0798 1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4926 2.0456 2.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0135 -0.1479 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8863 -2.4354 1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 5 1 0 0 0 0 2 13 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 4 16 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 6 16 1 0 0 0 0 7 10 2 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 3 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 11 12 1 0 0 0 0 11 18 2 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 27 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 23 1 0 0 0 0 21 33 1 0 0 0 0 22 24 2 0 0 0 0 22 34 1 0 0 0 0 23 25 2 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 M END > 4887378 > 0.6 > 1 5 2 6 4 3 > 34 1 -0.19 10 0.49 11 0.09 12 -0.11 13 -0.06 14 -0.14 15 0.09 16 0.77 17 0.05 18 -0.15 19 -0.15 2 -0.06 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.19 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.28 33 0.15 34 0.15 35 0.4 36 0.15 37 0.15 4 -0.57 5 -0.12 6 -0.66 7 -0.85 8 0.03 9 0.49 > 2.2 > 9 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 3 5 7 10 cation 5 2 5 9 13 14 rings 5 3 11 15 18 19 rings 6 17 21 22 23 24 25 rings 6 5 6 8 9 10 16 rings > 25 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 004A935200000001 > 78.265 > 45.805 > 10 15 18342725335659474136 10076449 9 17775013367371671174 10692045 39 11743577435343824020 11545043 162 18340483378787763448 11578080 2 15696282292830794402 11796584 16 18113616777005437691 12035758 1 17703776013023670874 12166972 35 17313108570169012037 12236239 1 16515401841714336405 12403259 118 15267070237683288633 12616971 3 16415472766105247377 12633257 1 17060338547840757047 12760667 363 18412546501070580281 12788726 201 16226318210575683509 13288520 33 18260830384774964517 13402501 40 18413392029201288951 13544653 18 18202004335077427161 13673619 4 18343586235272263656 13685833 64 18411141363944220019 13782708 43 18341048528138869782 14068700 675 17822012003625659868 14123256 34 18260554446021647995 14294032 229 17242443912158450461 14341114 328 15482394239680333321 14556957 393 15792023224758119463 14848160 23 18410854369602185487 14849402 71 15769195268212447706 15183329 4 14634865353626246275 15188451 53 18040713650115247798 15238133 3 13398629476321323866 15475509 35 18263348228085860154 15510800 12 18338530693735342995 17138139 8 16878504664897894467 18222031 100 17313101951851482612 18335252 98 18343023273346524486 18681886 176 17676206892422202772 18769570 83 12175617374056670410 20281389 69 10807931561646577854 20374829 77 18260548927072945077 21033650 10 17022898996284917621 21049683 271 18343585166648859600 21054139 6 17603305921568750706 21150785 3 17312827074287202614 21304304 249 18411420648351018495 21307412 95 18041557049123676611 21623969 137 17846498110855070454 21756936 100 11095874948242040869 22393880 68 13984958371206621312 23522609 53 18121815834840158644 23557571 272 18336260141983492029 23559900 14 18040999587041032004 239999 70 18336542806860874384 2838139 119 10809342273656500995 2916195 48 9439401324564893909 29717793 49 16443348637729070950 3004659 81 17385722525907297437 3178227 256 17775565343282834794 392239 28 17346596387316090279 465052 167 18272933821605436740 5104073 3 17487897805325776322 5718773 13 18408882914915122682 59682541 35 18130780175575433234 59755656 215 18186518791510290595 6009941 240 18059014965415039649 636775 8 18342467994073059350 7495541 125 18343021090949107064 86090 222 18058470771125254015 8863177 126 18342736359775412330 > 474.66 17.43 2.08 1.31 0.32 0.32 -0.12 -13.63 -1.36 1.41 -0.05 -0.67 0.17 2.11 > 1063.843 > 252.1 > 2 5 10 $$$$