67849861 -OEChem-04242406143D 44 47 0 0 0 0 0 0 0999 V2000 5.1820 -1.3027 0.7210 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1704 -0.3982 -0.2486 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7181 0.5119 -0.4599 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.0471 -1.5398 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 1.1771 0.0189 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4120 -0.2431 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9713 -0.2817 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1905 -0.1688 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0301 0.8423 0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1834 -1.2914 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8074 -0.3591 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3804 -0.9416 -0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1726 0.3397 1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4193 0.8796 0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5726 -1.2543 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9168 0.2604 0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 0.1778 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 -0.9803 -1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 0.3009 0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6758 -0.1289 0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6466 -0.5718 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3955 0.7626 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9257 -1.1384 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4642 1.5558 -0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9655 -0.3317 -0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7400 0.9982 -0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3648 0.5383 -0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4735 1.6955 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7451 -2.1707 -0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9615 -1.4131 -1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5877 0.8375 1.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8899 1.7348 1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1624 -2.0793 -0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7259 -0.2004 1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6514 1.3253 0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4642 -1.4901 -1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7724 0.7965 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9583 0.4101 1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0676 -1.1492 0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1091 -2.1759 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2992 2.5959 -0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9633 -0.7506 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5610 1.6105 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1634 0.9444 -1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 21 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 27 1 0 0 0 0 3 44 1 0 0 0 0 4 27 2 0 0 0 0 5 17 2 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 8 20 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 10 15 2 0 0 0 0 10 29 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 12 30 1 0 0 0 0 13 19 2 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 27 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 26 2 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > 67849861 > 0.8 > 1 45 111 96 61 71 127 88 30 80 85 121 28 72 68 120 18 56 113 99 82 52 26 97 70 90 115 13 92 66 24 114 76 46 109 91 29 51 50 49 125 65 108 117 7 89 19 6 58 81 126 3 43 53 95 37 48 38 112 14 54 102 77 116 94 35 84 39 2 36 33 21 103 73 62 4 64 10 40 57 98 79 119 12 32 104 75 41 23 78 93 11 8 22 42 63 107 31 100 123 105 69 16 124 25 86 17 44 83 15 60 5 122 110 34 55 101 59 47 9 20 67 87 106 74 118 27 > 38 1 -0.08 10 -0.15 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.46 17 0.2 18 -0.15 19 -0.15 2 -0.36 20 0.2 21 0.04 22 0.23 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.66 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 36 0.15 37 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.5 5 -0.57 8 -0.14 9 -0.15 > 6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 27 anion 5 1 5 17 21 22 rings 6 21 22 23 24 25 26 rings 6 6 8 9 10 14 15 rings 6 7 11 12 13 18 19 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 040B4E8500000001 > 77.6428 > 45.803 > 10 15 18335421266419546883 10299344 5 18412546518345641866 11135609 127 16773507889775285352 11181472 205 18116709621625992561 11315181 36 18410578392737372201 11524674 6 15554447418106844454 11719270 70 17418379069799778670 12089408 11 18202003222205734899 12236239 1 18342177778610391386 14150022 121 16081359722977332117 14251764 18 18059858354703593234 14251764 46 18059857259523810307 14428016 248 15647059261160918990 14617042 71 17168716357636910292 14933364 13 18408324397857931096 15131766 46 17973728279247347540 15183329 4 18202847651657661656 15247644 1 13973969800876136012 15301273 46 17385442102807398462 15419008 47 15936684943522764116 15439362 3 18051975024908107960 15461852 350 17846775235420105775 15510794 2 17312825969974485259 15840311 113 18336265742700025860 15849732 13 18334015007852814646 16120349 18 18408322207562000564 1754911 235 18333448746321352397 21362267 20 11239990162268088997 21362267 313 15430582966540837984 21792934 111 17560792235091840856 21792961 116 17989208114005784401 22224240 67 16805605888888715858 232437 2 18272370889243659467 23516275 137 18265915587442078154 249057 3 17917428756512910377 28498 318 18343302552919486214 3004659 81 17917993902160030024 335352 9 17561081427417893224 33684 2 17704354363848633026 34797466 226 15647059262153039598 4073 2 18114750442683124546 4325135 7 18272090495633109444 437795 83 18199742562925343485 44802255 64 18113607973193315519 4625314 4 18260268576913611222 5758199 1 15791728598712665657 59682541 35 13695592160920411353 59755656 520 18410570721304185606 6081469 158 18409166593695047564 6691757 9 17918000499309521563 67123 10 18113900472754475427 > 536.91 32.57 1.27 1.04 2.25 0.05 0.07 -5.75 6.33 0.83 0.11 -0.63 -0.09 -0.68 > 1172.443 > 291.4 > 2 5 10 $$$$