196885 -OEChem-03252300213D 46 49 0 1 0 0 0 0 0999 V2000 0.3220 2.4227 0.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2511 2.8715 0.0703 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7791 1.3416 -0.0545 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5529 -1.3231 -0.0942 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0720 -0.2533 0.4820 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.2971 -0.7941 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7506 0.5355 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3328 -1.9051 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2246 0.8706 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7611 -1.4343 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8970 -1.0799 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 -0.0181 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8236 1.5730 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4572 1.2995 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4661 -0.3075 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4080 -2.3990 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8971 -1.6569 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4862 0.1001 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9551 -2.6824 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4881 0.6777 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2657 -1.9779 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8466 0.3481 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2358 -0.9813 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6652 2.9743 -1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2358 1.7986 1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0766 -2.6504 -0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3092 -2.3942 0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3944 1.6980 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5037 1.2131 -0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8755 -1.2174 -1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4463 -2.2578 -0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0844 -3.2508 -0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7728 0.3264 -0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7183 0.9720 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1177 -0.7194 0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 -3.7254 -0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3128 1.7360 0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 -3.0196 -0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4841 3.4530 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1834 3.5274 -1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9720 2.2029 -1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4923 3.6766 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0837 -0.5088 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6780 0.9775 1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4110 2.2469 1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0014 2.5616 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 24 1 0 0 0 0 2 13 1 0 0 0 0 2 39 1 0 0 0 0 3 22 1 0 0 0 0 3 25 1 0 0 0 0 4 23 1 0 0 0 0 4 43 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 20 2 0 0 0 0 16 19 2 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 196885 > 0.6 > 2 1 3 > 27 1 -0.36 10 0.27 13 0.08 14 0.08 16 -0.15 18 0.27 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.28 25 0.28 3 -0.36 32 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.53 43 0.45 5 -0.81 6 -0.14 7 -0.14 8 0.14 9 0.41 > 2.8 > 9 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 cation 6 11 12 15 16 17 19 rings 6 15 17 20 21 22 23 rings 6 5 6 7 8 9 10 rings 6 6 7 11 12 13 14 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 73 > 0003011500000002 > 110.426 > 45.737 > 10498660 4 18336826403203035558 10906281 52 18263098736886108833 10967382 1 18410013221347153927 1100329 8 18193556898393032401 11112241 14 16556197193850079816 11578080 2 16771808087083719810 12107183 9 17617658752477627074 12166972 35 17603874394464902182 12236239 1 17917993884690074895 12403259 226 18121215381954027382 12403259 415 18408879612290500276 12553582 1 18337379479522703755 12838862 33 18339061779099080705 13140716 1 17976820109821972920 13402501 40 18410573985156732418 13533116 47 17604142619536602818 138480 1 14734790731321975093 13862211 1 18410290307104944199 14170010 4 18408605881588087041 14341114 176 18410862066173056483 14787075 74 18272085019607835939 14790565 3 18411425046017461289 15196674 1 18411699889443133230 15927050 60 17693380348866849108 1601671 61 18410011069594704461 16087824 20 18192995920991084965 17349148 13 17894917312606953846 17492 89 18121217571749863419 1813 80 17458346333715297397 18785283 64 17825398624325603109 19591789 44 18411418367485649878 20028762 73 18273210919668582327 20510252 161 18343584040490955208 20642791 178 18044665427653958669 21267235 1 18338806623871838094 21421861 104 18043246834358208603 21792934 111 18338506457170951945 23402539 116 18412820283159984023 23557571 272 18271532979040255630 23559900 14 18412541041740165064 24771293 8 18199179766698824392 2748010 2 18338238167590781014 335352 9 18410294705646905639 34797466 226 16773805834658825829 34934 24 18412259545700197863 350125 39 18411699855763733970 3680242 22 18333730212829616994 5104073 3 18410575041755669858 5486654 2 18339647835918116668 59755656 215 18337677408160890838 7097593 13 17320970941733888554 9709674 26 18268998574563197694 > 486.03 11.47 3.08 0.75 2.73 0.74 0.01 -0.13 -1.95 -0.9 0.37 -0.26 0.28 0.29 > 1080.474 > 261.6 > 2 5 10 $$$$