650462 -OEChem-04192412503D 40 43 0 0 0 0 0 0 0999 V2000 -3.0028 1.9890 0.4192 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6566 -1.0314 -1.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0159 -1.9250 -1.7969 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 2.6847 0.3741 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4745 -0.5696 0.1607 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 0.9964 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0810 -0.0840 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5652 2.3462 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 0.6606 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3947 -1.5020 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3905 0.2667 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -1.8206 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 1.7192 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 -0.7520 -0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5605 3.3300 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2097 1.6464 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3267 -2.5258 1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8740 2.9804 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 -3.1334 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1695 4.0892 0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7642 -0.1074 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1647 -3.8338 1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4091 -4.1419 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6233 -1.2819 -0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 4.3886 0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2327 1.3940 -0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2836 -1.5526 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2692 -2.3361 1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6280 3.7531 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.3802 -0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9544 4.6315 -0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6147 4.5202 1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2364 4.1991 0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7050 0.5542 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3188 0.3390 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4225 -4.6062 1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7927 -5.1559 0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6158 -0.9381 -0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7469 -2.0182 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1997 -2.3536 -1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 14 2 0 0 0 0 3 24 1 0 0 0 0 3 40 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 20 1 0 0 0 0 5 11 1 0 0 0 0 5 21 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 15 2 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 17 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 17 22 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 23 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 24 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > 650462 > 0.6 > 2 6 4 5 3 8 1 7 > 33 1 -0.57 10 0.03 11 0.11 12 0.09 13 0.62 14 0.4 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.3 21 0.37 22 -0.15 23 -0.15 24 0.28 25 0.15 26 0.15 27 0.4 28 0.15 29 0.15 3 -0.68 30 0.15 36 0.15 37 0.15 4 -0.48 40 0.4 5 -0.87 6 0.03 7 -0.06 8 0.12 9 0.09 > 3 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 cation 1 5 donor 6 10 12 17 19 22 23 rings 6 4 6 7 8 11 13 rings 6 6 7 9 10 12 14 rings 6 6 8 9 15 16 18 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0009ECDE00000002 > 100.2369 > 50.838 > 10319926 262 16317500443896563482 10411042 1 18049162164119269107 10616163 171 15597520378140115666 10675989 125 18409438198853132661 10693767 8 18130499846643347775 108634 29 17834400398841399078 10906281 52 18052550051417638480 10967382 1 18266748059018255536 1100329 8 17471298353152027776 11578080 2 17628329611577643465 12553582 1 17833271917611718939 12730499 353 18189049949599013031 13004483 165 17253416912852445819 13140716 1 18264502843621537538 13402501 40 17542225005551495299 138480 1 18192997010851559032 14081887 123 17256506540895820298 14178342 30 18195232331102687144 14363568 33 13299282596171295536 14790565 3 18121244192289577441 15042514 8 17905893935558001264 16110190 28 14150722453945661363 16728300 4 17462524444179242976 16945 1 18337122176363238392 19319366 153 16888955217824778410 19591789 44 18265629834059455683 20775438 99 17615917289980313093 20905425 154 18198906915894475196 21197605 99 17114674467362309667 21421861 104 18263927648700420785 21634736 98 18341049631686898167 22182313 1 17045714201547213468 2334 1 18410583902447650800 238 59 18409168852447132955 2748010 2 17188135033382383072 34934 24 17833552293276911016 352729 6 17978236289552175576 4409770 3 17399795394095335878 484989 97 17686903125936517007 70251023 43 18271816687490131047 7471813 234 18195503931865616831 7832392 63 17833834867469902442 90525 40 16030704891145798010 > 466.34 5.84 5.75 0.94 3.52 2.64 -0.16 -2.89 -2.58 -0.05 1.46 0.55 0.27 0.98 > 1046.785 > 244.4 > 2 5 10 $$$$