25809033 -OEChem-04202402033D 58 61 0 1 0 0 0 0 0999 V2000 3.2474 2.7944 -0.2397 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.6135 -0.9244 0.2919 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 2.4301 -2.9172 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6442 -2.2230 -1.6383 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3469 -2.2054 -0.9894 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1945 0.4917 0.0351 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.3720 1.1672 1.6013 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8086 1.9234 0.7530 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9776 2.5283 -1.5283 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1902 -0.8642 0.4857 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6452 0.4254 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6211 -2.1123 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7222 -3.1117 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5975 1.4332 -0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7801 0.8718 1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9627 -2.2623 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1322 1.7596 -0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 1.6156 0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3477 1.7312 2.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 2.2631 -1.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6135 2.3891 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5833 0.2602 2.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5840 -0.3987 1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1527 -1.0167 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9404 -0.3890 1.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0777 -1.6249 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8654 -0.9973 1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4341 -1.6151 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2419 -2.1883 -1.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7134 -2.1511 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0296 -0.9021 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1448 1.2945 0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9292 0.4546 -1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6598 -2.4180 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4949 -1.9740 -1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6956 -3.9751 -0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6640 -3.4763 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1532 2.3807 -0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6873 0.9822 -1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0396 0.0646 2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 1.7570 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2757 -2.2347 -1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8029 -2.6131 0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0038 1.1238 2.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 2.1957 2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2864 2.2795 2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5462 2.8690 -2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9436 0.1858 3.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6539 -0.3197 2.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0867 -1.0013 0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 0.0917 2.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9018 -0.9501 1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0762 -2.7073 -2.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8806 -1.1624 -2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 -2.7349 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2979 -2.6684 -1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8773 -2.6888 0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0820 -1.1203 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 20 2 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 28 1 0 0 0 0 5 30 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 7 44 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 25809033 > 1 > 1 105 68 19 106 45 36 80 130 76 119 129 48 74 92 39 126 16 109 69 20 113 5 55 123 18 40 73 17 85 38 72 97 100 107 60 91 132 128 99 41 31 124 33 89 101 90 37 103 88 10 50 53 22 75 42 58 4 71 87 127 70 93 54 112 23 84 79 56 96 95 30 62 66 9 13 64 3 86 67 25 49 98 120 63 46 14 8 65 6 122 52 32 117 82 108 27 104 125 12 51 21 121 29 26 83 43 28 59 81 102 11 44 2 116 61 115 24 47 34 35 111 77 7 94 114 131 57 118 110 78 15 > 33 1 -0.38 10 0.28 11 0.27 14 0.41 15 0.64 16 0.28 17 -0.12 18 0.21 19 0.3 2 -0.56 20 0.62 21 0.5 22 0.14 23 -0.14 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 0.08 29 0.28 3 -0.57 30 0.28 4 -0.36 44 0.4 47 0.37 5 -0.36 50 0.15 51 0.15 52 0.15 6 -0.81 7 -0.87 8 -0.47 9 -0.49 > 8.8 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 7 donor 1 9 donor 5 2 10 12 13 16 rings 6 23 24 25 26 27 28 rings 6 6 7 14 15 17 18 rings 6 8 9 17 18 20 21 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 8 > 0189D08900000001 > 99.5766 > 66.019 > 10042902 136 18408041827495722335 10692045 39 11815626254921646020 11954058 11 18343582979739527825 12128747 34 17416122772902055241 12422481 6 18131064978793368463 13402501 40 18273494563661649763 13690498 29 17968096374572912165 13757389 114 17825384073298749349 13782708 43 18268993077706808666 14068700 675 18411422795375100465 14251740 57 18338513157462234843 14251751 18 18411419514510800303 14251764 30 18340205194014496754 14955137 171 18060418010675639256 15324884 4 17909227414052578632 15721738 202 18342746246800365728 16989378 47 18188783854214303271 17492 54 17970371358720047780 1813 80 18113328730923923265 20775438 99 17896599685825854362 20775530 9 18341880888273953527 21344244 246 18336274535225775620 23559900 14 18412822508607209921 25222932 49 18261655039686167258 2838139 119 10953756524605426050 3886686 26 16983524273755205483 4280585 95 18186519899516368050 4340502 62 17985825058804650960 469060 322 18189064109320009790 999808 66 17346318138234586262 > 577.83 14.15 3.78 2.08 14.55 0.02 -0.11 16.27 0.58 -0.61 -1.75 -1.36 -0.88 1.16 > 1215.744 > 328.5 > 2 5 10 $$$$