3496496 -OEChem-09042105253D 50 54 0 1 0 0 0 0 0999 V2000 -0.1832 1.2048 0.5036 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3909 2.3495 -0.5354 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9717 0.7693 0.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6801 1.7126 -1.0761 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3698 1.9294 -0.1474 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6354 2.9566 0.1023 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7983 -0.4568 -0.0743 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3851 -2.3586 -0.4135 N 0 0 2 0 0 0 0 0 0 0 0 0 0.6370 -0.9009 -0.4034 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2555 -0.2382 0.6585 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0916 -0.5083 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0963 -3.0446 0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0239 -1.4340 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6139 -2.8552 0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 -0.5036 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5077 0.7975 -0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6643 -2.9558 -1.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3684 0.6848 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3605 -1.0542 0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8262 1.1365 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7271 0.2361 0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4065 1.7753 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3974 -1.6984 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7361 0.7498 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7822 -1.6669 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4471 -0.4501 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7510 2.1098 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3774 2.3132 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2696 -0.5998 -1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3347 -0.5024 -1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0610 -0.4648 1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8586 -4.1158 0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7171 -2.6800 1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0462 -3.5003 -0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0334 -3.1716 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7009 -2.8181 -2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 -2.5197 -2.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4475 -4.0297 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0880 -1.7568 0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9145 -2.6456 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3465 -2.5956 0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0046 2.8172 0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4150 2.2888 -0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1761 2.5373 -1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3671 3.4045 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1915 1.8982 1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3625 2.0075 0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3625 -0.5737 -1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9487 -1.5587 -1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9100 0.2230 -2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 22 1 0 0 0 0 2 20 1 0 0 0 0 2 27 1 0 0 0 0 3 21 1 0 0 0 0 3 27 1 0 0 0 0 4 16 1 0 0 0 0 4 44 1 0 0 0 0 5 24 1 0 0 0 0 5 28 1 0 0 0 0 6 22 2 0 0 0 0 7 26 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 19 2 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 16 20 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 3496496 > 0.8 > 1 10 5 8 9 7 3 2 12 4 6 11 > 33 1 -0.43 10 0.42 11 -0.14 12 0.27 13 -0.14 14 0.14 15 -0.14 16 0.08 17 0.27 18 0.09 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.63 23 -0.15 24 0.08 25 -0.15 26 0.08 27 0.56 28 0.28 29 0.28 3 -0.36 39 0.15 4 -0.53 40 0.15 41 0.15 44 0.45 5 -0.36 6 -0.57 7 -0.36 8 -0.81 9 0.41 > 4.8 > 12 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 5 1 10 15 18 22 rings 5 2 3 20 21 27 rings 6 11 13 16 19 20 21 rings 6 15 18 23 24 25 26 rings 6 8 9 11 12 13 14 rings > 29 > 0 > 2 > 0 > 0 > 0 > 1 > 9 > 00355A3000000001 > 109.3778 > 61.17 > 10090160 65 18334290976560489499 10411042 1 17616251382596649946 10595046 47 18411979153091772763 10616163 171 18411704274810568275 10675989 125 17831576479846804641 10906281 52 18339377309303666987 1100329 8 18121783000304842700 11135609 187 18336256891420729205 11488393 25 17344651265379475014 11513181 2 18130228146933101135 11578080 2 16879617181533895430 12107183 9 17760082917486999696 12236239 1 18273494554854651238 12403260 363 18338230440997395586 12788726 201 17416692345426236521 12838862 33 18265878320120800952 13224815 77 18201444644529209099 13782708 43 13973971990908256908 14528608 73 18413108359479868172 14767858 380 18270671073936094583 14787075 74 18272368710930070186 14790565 3 18338523057246151712 14840074 17 18131348635602662703 15131766 46 16011013158575404076 15196674 1 18410013212762273289 15840311 113 17908720436556382345 15927050 60 17334496498075941229 17349148 13 18335420127941912233 17492 89 18265052436053166443 17980427 23 18114188565764288285 18608769 82 18335987558622474379 18681886 176 18271519815498542226 20028762 73 18343015558958020278 20197701 30 18411981394896195110 20511986 3 18339066134454076437 20715895 44 18120088378077429573 21033648 144 18260824882420607925 21033648 29 18130216151521654496 21421861 104 17970063340244392715 21859007 373 17025709257858627709 22393880 68 18267032660926005684 23559900 14 18125441912571772006 23569917 315 18412547621942247350 34797466 226 17632585988771991876 34934 24 18412262818290944307 350125 39 18409167676226863346 4073 2 17967821582196153162 4340502 62 17240481437677075978 474 4 18186241748976167770 474229 33 18341051903719296798 5104073 3 18261399901543302747 5283173 99 18042393661027924877 5486654 2 18340208595765245022 59755656 215 18410863140247475998 67856867 119 18336260137688109018 9709674 26 18267029362455055451 9981440 41 18261397770844398187 > 550.74 12.97 3.33 0.97 4.08 0.6 -0.26 -5.89 -0.61 -1.06 -0.11 0.3 0.37 -1.01 > 1235.275 > 292.8 > 2 5 10 $$$$