70152157 -OEChem-04262412413D 50 53 0 0 0 0 0 0 0999 V2000 -3.5966 -1.2692 -1.7511 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6868 -0.5855 -0.0504 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3353 -1.9066 0.2835 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7923 -4.7224 0.1760 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8387 -0.1280 0.4727 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1474 0.2478 -0.1064 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6615 1.6757 0.6572 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6838 -2.4224 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 -2.8198 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8488 -3.8177 0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4834 -4.2001 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0936 -0.5299 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6481 1.2024 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6507 2.1131 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9224 1.5715 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4270 3.4987 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9515 2.4518 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 1.1028 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4735 4.3554 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7371 3.8311 -0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 0.1905 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9787 1.4457 1.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4026 -0.3789 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4512 -0.0360 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2393 0.8764 1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4725 -1.5650 -2.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7033 -0.1815 0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8640 -2.4497 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4485 -1.7785 0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2727 -2.4623 0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1295 -2.8942 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8206 -4.2257 0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8483 -3.7594 1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4109 -4.1527 1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 -4.8913 0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9295 -5.6382 0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6713 2.4872 1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4506 3.9396 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9498 2.0667 -0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 5.4260 -0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5594 4.4928 -0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3023 -0.0315 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8261 2.1547 2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0058 1.1892 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8057 -2.2928 -3.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6664 -2.0419 -2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1311 -0.6810 -3.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6181 -0.7150 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9213 0.8886 0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4630 -0.4777 1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 26 1 0 0 0 0 2 24 1 0 0 0 0 2 27 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 36 1 0 0 0 0 5 12 1 0 0 0 0 5 13 2 0 0 0 0 6 12 2 0 0 0 0 6 15 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 7 37 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 70152157 > 0.8 > 1 40 11 36 27 28 33 30 35 34 41 26 39 10 21 3 22 38 2 23 17 12 5 25 19 42 32 13 16 31 20 37 7 14 9 18 6 4 15 43 24 29 8 > 35 1 -0.36 10 0.27 11 0.27 12 0.72 13 0.41 15 0.31 16 -0.15 17 -0.15 18 0.1 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.08 25 -0.15 26 0.28 27 0.28 3 -0.84 36 0.36 37 0.4 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.62 6 -0.62 7 -0.6 8 0.37 9 0.37 > 6.2 > 10 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 1 7 donor 4 3 5 6 12 cation 6 14 15 16 17 19 20 rings 6 18 21 22 23 24 25 rings 6 3 4 8 9 10 11 rings 6 5 6 12 13 14 15 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 042E6FDD00000001 > 113.2727 > 50.782 > 10411042 1 18120939399940327754 10622 236 17986929961011983895 10693767 8 18201170871156809238 1100329 8 18338234977179127258 11014199 57 17978515234840504906 11719270 70 18337667624367614024 12107183 9 17981056211014262969 12236239 1 18129670836699012785 12553582 1 18122341285808067302 12730499 353 18262811790326954137 12788726 201 17417827140579256753 13004483 165 17616805544639749354 13009979 54 17844252830458804032 13533116 47 18412266138706644963 13785724 45 17910408190603249967 138480 1 18265336114542382146 13955234 65 18410858788765071385 14767858 380 18118144502102946478 14790565 3 17833276689430907713 14844126 61 17037537674889979530 15250474 111 18200302342770329087 15842332 3 18131067143287722893 16993438 75 17612878514133685667 17138139 8 17484224615707100439 17492 89 18338238168054784001 1813 80 18126292939098350478 19319366 153 18270683206997204585 19427546 62 18120378919171153833 20028762 73 18343585170515649390 20645477 70 18260265248213775809 21133410 221 13053623661070392319 21315764 21 17834347407861676623 21421861 104 18272100357247325137 21796203 349 17906490694939855738 2255824 54 18411140246851880792 23559900 14 18336821996999353601 23929065 36 16828676125705911744 3421961 26 18338516335300060714 4409770 3 17328017089154091402 46194498 28 17603311444316191647 474 4 18265618864740043793 5309563 4 18120939408308579866 6025842 7 18409451418392632729 613672 6 17903614325076622466 6700243 42 17051076009256182782 70251023 43 18262520282470196521 7097593 13 18272365326516926845 7970288 3 18048315553003544867 9777508 108 17475516556687970360 > 519 10.68 6 1.23 16.43 3.12 -0.7 0.23 0.76 -11.79 0.25 1.53 0.4 -2.32 > 1127.255 > 281.1 > 2 5 10 $$$$