66632891 -OEChem-04172422323D 52 56 0 0 0 0 0 0 0999 V2000 2.0311 -1.2651 -0.7767 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5929 -4.0054 -0.7900 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2619 0.8022 0.4063 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9708 -0.3387 0.4941 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0580 -3.4246 0.0533 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 5.9494 -0.4025 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7669 -0.7298 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9303 0.6266 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5713 -1.4398 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0648 -1.3116 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8296 -2.8407 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0332 1.7537 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 -0.9023 -0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2038 -2.7023 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7827 -1.7673 -0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7277 -3.6576 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5593 -3.1413 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9593 2.0586 0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3907 2.2575 1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8099 2.3373 -1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 -0.0237 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5251 3.3450 1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9443 3.4247 -1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3019 3.9288 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8175 0.0301 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 -4.4565 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 -0.4492 1.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6847 0.5591 -0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6919 -0.3993 1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0555 0.6088 -0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5837 5.0437 -0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5589 0.1297 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 0.1650 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1239 -3.2498 0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8630 -4.7390 -0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5334 2.5822 1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0208 1.8658 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8440 2.6460 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5537 1.8132 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3028 1.9557 -2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8166 0.1009 0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0529 0.8040 -0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0313 3.7262 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7803 3.8689 -2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6560 -0.8667 2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3048 0.9338 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1020 -5.1276 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6397 -5.0083 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7575 -3.6121 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0841 -0.7732 2.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7309 1.0201 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6263 0.1682 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 21 1 0 0 0 0 2 17 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 18 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 5 14 2 0 0 0 0 6 31 3 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 16 2 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 22 1 0 0 0 0 19 39 1 0 0 0 0 20 23 2 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 31 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 29 1 0 0 0 0 27 45 1 0 0 0 0 28 30 2 0 0 0 0 28 46 1 0 0 0 0 29 32 2 0 0 0 0 29 50 1 0 0 0 0 30 32 1 0 0 0 0 30 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 66632891 > 0.8 > 1 12 7 14 19 3 20 10 18 21 15 2 16 11 4 17 13 9 5 6 8 > 42 1 -0.36 10 0.29 11 0.31 12 0.05 13 -0.15 14 0.16 15 0.08 16 -0.15 17 0.08 18 0.26 19 -0.15 2 -0.36 20 -0.15 21 0.42 22 -0.15 23 -0.15 24 0.07 25 -0.14 26 0.28 27 -0.15 28 -0.15 29 -0.15 3 0.31 30 -0.15 31 0.48 32 -0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.71 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 6 -0.56 8 -0.2 > 5 > 10 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 3 4 7 8 10 rings 6 12 19 20 22 23 24 rings 6 25 27 28 29 30 32 rings 6 5 7 9 10 11 14 rings 6 9 11 13 15 16 17 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 03F8BCBB00000001 > 117.8505 > 50.907 > 10006869 2 18198059171403152743 100830 39 18338231562996618544 10256941 240 17756677782175663860 10670039 82 18410303489076643702 10675989 125 17399227552765703445 1100329 8 18267311000476590357 11513181 2 17555181603100987268 12156800 1 15836824024396286736 12788726 201 18261674861424084746 13140716 1 18340766069229247104 13402501 40 18201718457569009568 13773456 30 17685760342471075284 14068700 675 18057311998150072479 14117953 113 18411140195186095437 14466204 15 18411701027741667018 14784336 7 17903333133911249122 15320467 1 18338801092080834276 15961568 22 18411982451205111398 18336668 15 18115028622670547053 19611394 137 17970645183970523971 20642791 178 18263943166670877597 21033648 29 17774712169256642010 21796203 349 17902551303390591904 22113638 7 18339079397049557004 22311459 1 18339081618139135583 23559900 14 17913208663377585239 24771293 8 18272374119170037537 25019877 29 17131836533331245158 3380486 145 18337123272012500225 3504750 166 18268690806630553306 4409770 3 18116414991037905989 469060 322 18339938055485438664 474144 1 17823997803662286452 9961470 85 17762047749525655828 > 626.88 11.01 7.12 1.08 13.36 4.88 0.11 -1.32 3.11 -1.55 -1.25 0.66 0.38 -0.25 > 1401.053 > 332.6 > 2 5 10 $$$$