72678364 -OEChem-04262415433D 68 72 0 1 0 0 0 0 0999 V2000 -0.9863 -4.4596 1.1138 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2497 -4.2668 -1.5696 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1816 3.6750 1.5908 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1041 2.1338 0.5334 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6147 -2.5116 -0.0921 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4409 2.0711 0.0821 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9663 -1.5546 -0.0982 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3605 0.0232 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1105 -1.2760 -0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 -0.2871 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8806 0.4718 1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6413 1.1430 -1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8140 -2.8445 -0.2960 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6050 -1.5848 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3034 1.0330 1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0847 1.6457 -1.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9366 -3.1267 0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 0.5654 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4379 -3.4332 0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7542 -3.2197 -0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8714 -4.2345 1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3979 -0.2576 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9218 -3.7708 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 -3.5611 -1.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4582 1.9536 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8880 3.3425 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6975 0.2369 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7518 2.4627 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0080 4.3542 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8547 1.6152 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5039 5.6832 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5851 6.7651 -1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1933 1.2135 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 -1.1572 -0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9641 -1.4281 -1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2225 1.2563 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8291 -0.3578 1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3979 0.7944 -2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0063 2.0061 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1334 -3.5057 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5532 1.4274 2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0388 0.2535 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7872 0.8584 -1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1979 2.4528 -2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1178 -2.1854 1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3554 -3.9372 -1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9753 -2.2818 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1632 -4.1301 2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5222 -5.2597 1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5678 -2.3670 -0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5135 -4.5615 -0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5963 -2.9948 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0507 -2.8656 -2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -4.2926 -1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6168 2.6394 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5129 -0.4757 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8866 3.5333 0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7108 3.9804 -1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0239 4.4918 -1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 -4.7184 -2.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8393 6.0375 0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4969 5.5581 0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6013 6.9526 -1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9478 7.7017 -0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2716 6.4722 -1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1345 0.5120 1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2826 0.7020 -0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1098 1.7969 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 24 1 0 0 0 0 2 60 1 0 0 0 0 3 26 2 0 0 0 0 4 30 1 0 0 0 0 4 33 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 26 1 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 18 22 2 0 0 0 0 18 25 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 27 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 28 2 0 0 0 0 25 55 1 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 M END > 72678364 > 1 > 1 43 46 49 40 24 10 33 23 8 9 54 41 47 22 19 20 45 27 37 48 16 6 38 42 44 12 26 35 11 36 17 31 18 21 53 34 13 50 30 25 15 29 7 51 5 39 28 3 32 14 52 4 2 > 30 1 -0.57 10 -0.18 13 0.48 14 -0.33 15 0.3 16 0.3 17 0.05 19 0.58 2 -0.68 22 -0.15 24 0.28 25 -0.15 26 0.57 27 -0.15 28 -0.15 29 0.06 3 -0.57 30 0.08 33 0.28 4 -0.36 5 -0.66 50 0.27 55 0.15 56 0.15 57 0.15 6 -0.66 60 0.4 7 0.03 8 0.18 9 0.3 > 9.4 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 4 17 20 21 23 rings 5 7 10 14 18 22 rings 6 18 22 25 27 28 30 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0454FBDC00000001 > 82.8787 > 66.148 > 10006869 2 18265600156004979378 102385 1 18339928104067961950 1100329 8 17978228262327475282 12788726 201 18190165966000007866 13004483 165 17978224186370999016 13140716 1 17619064375800740314 13617811 41 17979938307987872198 13636023 51 16017509772940412135 140371 6 18118696640637226567 14394314 77 17617663601749183944 14415360 78 17974842865972331948 14955137 171 17688313807791881587 15131766 46 14905080425642385648 15198563 99 18339080509799696965 15324884 4 17757302317284437897 15439362 3 18053097329493988372 15484559 13 17332522372567372311 15775530 1 18269285585884855782 15927050 60 18267304222775935486 16087824 20 18410011083650835199 17980427 26 17832688085574868901 20238998 120 18120651590150118781 20600515 1 17625563541059883839 20642791 178 16249966918856376817 21641784 216 18122079842236909876 21796203 349 17541410237069368635 23558518 356 18334864900150233170 23845131 108 18192428576526003205 25019877 29 16770441440821419686 283562 15 18338230569772996507 3380486 145 18263942075980851745 3418910 222 17902514019719264200 350125 39 18196092372971646448 3886686 26 17975377306333866930 5104073 3 18339630262051645952 5171179 24 18199489700345642566 6004065 56 17110717870558010825 79837 15 18410291372151286921 9777508 108 18338519638430630561 9896288 288 18408599284523972538 > 640.7 10.5 9.16 1.22 16.55 10.94 -0.14 2.58 2.55 -16.52 -1.59 -0.63 -0.19 2.26 > 1372.36 > 352.2 > 2 5 10 $$$$