53465490 -OEChem-04192403383D 59 63 0 1 0 0 0 0 0999 V2000 2.3420 -1.0381 1.2468 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1986 -1.9764 1.9536 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 -0.4287 1.9277 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6113 0.9823 0.0363 N 0 0 2 0 0 0 0 0 0 0 0 0 1.7948 -1.7621 -0.1889 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8750 0.1982 -0.0946 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6620 -0.3756 -0.5500 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0443 -0.4616 -1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0132 1.4270 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9927 -0.7638 1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5708 -1.4053 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6357 -1.1864 1.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 1.9137 -0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3724 1.7650 -0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6055 1.1063 -1.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7631 2.2863 0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6574 -2.7180 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8115 -2.3269 -1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 -3.5743 -1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2958 -3.7147 -1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3801 1.4901 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7707 0.9688 -1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6132 2.1486 0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3503 0.2436 0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8079 1.3471 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7317 0.1373 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6469 2.3445 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 1.1348 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0284 2.2383 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8709 0.4769 -0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8762 -0.5871 -1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3585 -1.4874 -1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0893 0.1173 -2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2777 2.2245 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1764 1.8091 1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5923 -0.3018 1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5358 -1.6616 0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6925 -2.4124 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5758 -1.3742 1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2855 -0.4055 2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7480 -2.0922 2.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1282 1.8271 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1024 2.9491 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0655 0.6990 -2.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3497 2.8015 1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7554 -3.3353 0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2963 -2.1846 -0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8571 -1.6867 -2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8111 -2.3911 -0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2818 -4.5364 -1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3812 -3.0472 -2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6044 -4.0303 -2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6706 -4.4509 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3536 0.4606 -2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 2.5630 1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1885 -0.7088 1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2429 3.2123 -1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6465 1.0520 0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6818 3.0146 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 24 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 22 1 0 0 0 0 15 44 1 0 0 0 0 16 23 2 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 M END > 53465490 > 0.8 > 1 71 75 69 67 70 79 81 82 46 35 54 78 56 74 76 13 47 51 52 49 77 68 5 73 83 43 40 55 9 12 4 34 60 2 39 86 31 72 44 18 80 22 30 41 63 27 64 25 8 11 59 45 26 16 84 3 32 50 17 58 24 36 21 37 7 38 10 48 15 20 53 85 6 57 33 66 62 19 28 42 14 29 65 61 23 > 28 1 1.45 13 0.41 14 -0.14 15 -0.15 16 -0.15 17 0.36 18 0.36 2 -0.65 22 -0.15 23 -0.15 24 -0.01 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 4 -0.81 44 0.15 45 0.15 5 -0.85 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 7 0.27 9 0.27 > 7.2 > 7 1 2 acceptor 1 3 acceptor 1 4 cation 5 5 17 18 19 20 rings 6 14 15 16 21 22 23 rings 6 24 25 26 27 28 29 rings 8 4 6 7 8 9 10 11 12 rings > 29 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 032FD19200000001 > 73.188 > 35.54 > 108634 29 17968108528892653162 11421498 54 17917999347493071144 11488393 25 18268720420171232706 11513181 2 18131071485537096599 11796584 16 18186516575892273185 12166972 35 11891333157874210613 12422481 6 18335128804879699874 12596602 18 16486684874782908683 12788726 201 18131073693303397321 13402501 40 18333733546056586827 13533116 47 18130222667319097765 13583140 156 17845354592924424697 13911882 115 18410300193924214459 14659021 117 16394086912932447918 14790565 3 18196935685025701188 14840074 17 18336262444053593349 14863182 85 18410863157168512164 14955137 171 18198048198183548794 1601671 61 18339359772656876186 17349148 13 13262395531574493252 17909252 39 18127148397957870990 17980427 23 13551470311513427230 1813 80 17095249098996368645 18681886 176 18410005577149957704 1979834 28 18343019986657254539 20028762 73 17916297410698560438 20775438 99 17326857735594682668 21033648 29 12895071774199994041 21033650 10 14130171812432068669 21197605 99 18190468344608993019 21344244 181 18059873770201133758 21365058 27 18130796706482588566 21421861 104 18339366236498468481 21521721 280 18270966881156024504 21623969 137 18335990847749621971 23559900 14 18125156022383934037 239999 70 18333453127657511980 25222932 49 17677051373160997811 3737641 26 18129951069896729983 4280585 95 17689713061461977106 4340502 62 18412263965042268988 4461854 278 18051151455700900795 465052 167 18040150725910537736 5265222 85 18194131943534152724 563151 248 17346585371389699222 59755656 215 18411708677468343798 6287921 2 18057882450783638310 6823239 73 18267026046397223286 9709674 26 18336547093253812877 > 578.96 12.52 3.73 1.54 11.29 3.03 0.24 -2.17 2.4 -3.23 -1.33 -0.01 0.73 0.71 > 1245.518 > 321 > 2 5 10 $$$$