2327941 -OEChem-04192423313D 43 46 0 0 0 0 0 0 0999 V2000 -3.7140 -1.4606 0.4658 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7389 1.2428 1.1824 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9541 -2.4866 -0.5256 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0776 -1.6614 1.8517 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7731 -1.6884 -1.2611 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3987 0.0132 -0.0794 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0438 -0.0543 0.2697 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9794 0.4432 -1.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3544 1.1376 0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9032 1.5517 -1.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2844 2.2552 0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9303 2.7269 -0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0001 -1.0426 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2840 -1.2770 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3997 -0.4867 1.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6896 -0.3858 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0703 -0.9464 -0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0454 -0.1559 1.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9785 -0.7378 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3227 -0.1518 -0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3401 0.9177 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4784 -0.5862 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5223 1.5873 0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6727 0.0827 -0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6947 1.1633 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0408 -0.3981 -2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 0.8208 -1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3343 1.5247 0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6884 0.7974 1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9200 1.1562 -2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5759 1.8959 -2.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2273 3.0977 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3213 1.8966 0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9490 3.2167 -0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6586 3.4728 -1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7496 -1.7009 -1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9537 -0.3010 2.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5841 -1.0959 -1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4028 0.2599 2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4661 -1.4218 -1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5491 2.4248 1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5926 -0.2353 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6318 1.6747 0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 21 1 0 0 0 0 5 19 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 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 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 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 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 2327941 > 0.8 > 2 11 10 14 5 9 6 12 13 7 8 4 3 1 > 30 1 1.45 13 -0.01 14 -0.15 15 -0.15 16 0.12 17 -0.15 18 -0.15 19 0.54 2 -0.09 20 0.09 21 0.1 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.65 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.85 7 -0.19 8 0.36 9 0.36 > 4.2 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 2 7 19 20 21 rings 6 13 14 15 16 17 18 rings 6 20 21 22 23 24 25 rings 6 6 8 9 10 11 12 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0023858500000002 > 55.7697 > 35.603 > 10087517 78 17894908537878382197 10291535 26 18411422791629142657 105312 117 18412544297546915383 10554248 39 17989211422048662892 10763959 59 18412828010602773260 11089746 13 17489866034171107296 11315181 36 16660645210361650814 12236239 1 14562803400671286226 12403259 415 18271806864973232680 12422481 6 15502643841796435210 12596602 18 14201402663825646741 12616971 3 14404911352709608699 13073987 5 18040152915906236755 13690498 29 16915639571052290191 14068700 675 16734401615175544459 14251752 14 18408882915447210002 14347329 18 18341885247628875209 14856354 85 16805329919791247819 14950920 106 13623828106818046021 15183329 4 18131348575077448664 15209294 21 17167576068945319123 15510800 12 10663520639683202549 16079462 125 18342171176876613232 17349148 13 14764348266423345419 17780758 139 12685092558323688837 17844677 252 18262241139428456064 17980427 23 17240770609266784318 18927931 339 11959729387203318357 19377110 9 15791451530214066873 19489759 90 18114180873472559931 200 152 16774081777954971314 20281389 69 18187364307155912808 20511986 3 17561070424571549974 21033648 29 18342166804394281824 21054139 6 13326568549642326292 21267235 1 17345492504129076950 21279426 13 18201727223871716678 21709351 56 18200872980340208980 21756936 100 17458065954503639401 21859007 373 18271227354085490736 22393880 68 18201431501866213651 23081809 10 17458058292429832058 23198884 109 18343016671332677797 23559900 14 17632291302744553858 23569914 152 16837421095315028068 23569914 2 17763692846291013568 25122255 55 10015578432580181693 2838139 119 18340762654773042340 29717793 49 16415489233848273188 32027 91 17843981247183056510 392239 28 11891338616835678701 4015057 19 15769485551566020082 4098825 35 17918274221732339941 4169191 19 17489022794889872480 484985 159 14261343718110347077 5104073 3 17894909598777314178 5283173 99 18411699868031814920 542803 24 17313103085975887170 5718773 13 9078241442188223721 7226269 152 17894348856432100100 7495541 125 10087637105287656802 > 494.62 16.71 2.22 1.54 12.89 0.49 0 7.91 -2.97 -3.34 -0.2 -1.23 0.06 2.14 > 1051.304 > 276.5 > 2 5 10 $$$$