49778217 -OEChem-03292405203D 45 48 0 0 0 0 0 0 0999 V2000 -0.6063 -0.5309 -0.4386 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0745 -1.0249 -0.0133 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7580 2.1215 -0.5939 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2394 -0.0541 0.1160 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8481 -0.6209 -0.4823 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5762 -0.0646 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8391 1.1275 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9856 -0.3157 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4966 0.7879 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5567 1.6834 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5996 -0.7181 1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6539 -1.0380 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 2.4541 0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7457 -0.1517 -1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2218 2.9970 0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1077 3.3780 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9734 -0.9565 1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 -0.9044 2.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7336 -0.7925 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -0.3901 -1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 1.2817 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4890 -0.7167 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6121 -2.0581 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6270 -0.0488 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7904 -0.8379 -1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8518 -2.6816 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9288 -1.9258 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7243 -2.0884 -0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1807 2.7664 0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2835 0.1622 -2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9989 3.7486 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3369 4.4067 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4635 -1.2706 2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4599 -1.2083 3.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0624 -1.6871 2.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3310 0.0305 2.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6497 -0.2434 -2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4826 -0.6425 0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7501 -2.6275 0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6497 0.9910 -0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4560 -1.5368 -2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7491 0.2041 -1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8417 -1.0663 -1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9713 -3.7262 0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9172 -2.3653 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 19 1 0 0 0 0 2 25 1 0 0 0 0 3 21 2 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 38 1 0 0 0 0 5 24 1 0 0 0 0 5 27 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 21 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 28 1 0 0 0 0 13 16 2 0 0 0 0 13 29 1 0 0 0 0 14 20 2 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 20 37 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 26 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 49778217 > 0.8 > 2 5 13 19 15 25 27 9 16 8 22 23 20 26 17 4 11 6 12 18 7 3 21 10 24 1 14 > 38 1 -0.28 10 0.09 11 -0.14 12 -0.01 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.14 19 0.08 2 -0.36 20 -0.15 21 0.54 22 0.12 23 -0.15 24 0.16 25 0.28 26 -0.15 27 0.16 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 37 0.15 38 0.37 39 0.15 4 -0.55 40 0.15 44 0.15 45 0.15 5 -0.62 6 -0.05 8 0.05 9 0.14 > 5 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 5 1 6 7 9 12 rings 6 5 22 23 24 26 27 rings 6 7 9 10 13 15 16 rings 6 8 11 14 17 19 20 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02F78E2900000002 > 89.4237 > 45.776 > 10076449 9 17489595558953723350 10411042 1 18412828014475649861 10622 236 17460854225254664986 12035758 1 17203313508684906778 12166972 35 18040438806483809204 12236239 1 18040999484873790246 12516196 113 18412261752753952619 12788726 201 18261109638646967818 13631057 29 18335702711183767608 13673619 4 17632579340631810944 13690498 29 18187361030792094725 13782708 43 17631454467417720958 13862211 1 18412265038393397495 14117953 113 18272367586477229999 14123256 34 18411422838689107875 14767858 380 17822014211681733810 14849402 71 14332828453363046986 14931854 50 17822005393839965051 14955137 171 18059855099044789617 15021287 119 13758068589211667938 15183329 4 16008742515938349787 15721738 202 17775286092972837104 15927050 60 17693656334991328540 16087824 20 18267022761955848573 17138139 8 17894906373257024395 17492 89 18194962929511777246 18222031 100 18343865541290041451 18335252 98 18273497871619417366 18608769 82 18202001028174383142 18681886 176 18407759253207856956 19427546 20 18262238798640359165 19841028 212 18051406577523212923 20028762 73 18059854034505428183 21033648 29 17131536263851459611 21054139 6 18040436573290653914 21150785 3 17603588534590403990 21223535 225 14346065361805801975 21267235 1 18413111666625785133 2297311 6 18271529715139391060 23522609 53 18119280374533784645 23559900 14 18263638636552146105 23569914 152 12978606040344131955 249999 5 18055066829006802225 2747138 104 18273212006584704912 3004659 81 18113334236639376119 329604 57 18408327700149861189 335352 9 18409162196207530541 3411729 13 18124587841567132368 34797466 226 17632582661338174932 439807 62 17894633691022581155 465052 167 18342461481979023927 469060 322 18270414792884406944 484989 97 17969797447388114491 5104073 3 18270966860239831393 636775 8 18341906177795682494 6700243 42 18123496923751931909 7970288 3 18411980247728957575 8863177 126 17971762318508277275 9663363 56 18342167873598252719 > 528.08 18.17 2.85 1.16 0.26 2.24 -0.4 -15.33 3.69 3.37 -0.52 -1.8 -0.32 0.28 > 1177.208 > 282 > 2 5 10 $$$$