1356286 -OEChem-04192406563D 41 44 0 0 0 0 0 0 0999 V2000 -4.5166 -4.4355 -0.3467 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3825 3.1412 1.8211 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0866 -0.0758 0.2797 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3313 -1.1570 0.0218 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2557 3.6152 -0.4933 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4814 3.2556 -1.5761 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1131 0.5640 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0948 -0.7368 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3739 1.0045 0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0227 -1.6343 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0351 1.4006 1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7501 2.1858 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4674 -0.1190 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5889 2.4159 -1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6919 -1.6982 -1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4264 -2.4304 1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8961 3.0209 0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2310 1.0110 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0664 -1.2924 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5389 1.7683 -1.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7739 -2.5653 -1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5082 -3.2977 1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6137 0.9671 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4492 -1.3362 -0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1820 -3.3653 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2228 -0.2064 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7954 1.9653 0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2968 1.3436 2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3822 -1.1252 -1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9116 -2.3886 2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8181 1.9515 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5011 -2.1943 -0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5628 0.6914 -1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7065 2.0418 -3.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4464 2.1504 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0151 4.2699 -0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2843 -2.6141 -2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8152 -3.9149 1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2171 1.8462 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9243 -2.2497 -0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2995 -0.2406 -0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 17 2 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 36 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 9 27 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 2 3 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 29 1 0 0 0 0 16 22 2 0 0 0 0 16 30 1 0 0 0 0 18 23 1 0 0 0 0 18 31 1 0 0 0 0 19 24 2 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 25 2 0 0 0 0 21 37 1 0 0 0 0 22 25 1 0 0 0 0 22 38 1 0 0 0 0 23 26 2 0 0 0 0 23 39 1 0 0 0 0 24 26 1 0 0 0 0 24 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > 1356286 > 0.6 > 1 2 4 3 > 38 1 -0.18 10 0.05 11 -0.1 12 0.03 13 -0.02 14 0.37 15 -0.15 16 -0.15 17 0.62 18 -0.15 19 -0.15 2 -0.57 20 0.06 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.18 26 -0.15 27 0.15 28 0.15 29 0.15 3 0.59 30 0.15 31 0.15 32 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.71 40 0.15 41 0.15 5 -0.37 6 -0.51 7 -0.05 8 0.23 9 -0.3 > 3.2 > 8 1 2 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 5 3 4 7 8 9 rings 5 5 6 12 14 17 rings 6 10 15 16 21 22 25 rings 6 13 18 19 23 24 26 rings > 26 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 0014B1FE00000001 > 90.2745 > 40.598 > 10254770 206 17255115646129985306 10688039 33 18266178516221625510 11045515 52 18193551401025219919 11101153 10 18045790241762633892 11115154 58 18195239139275282111 11578080 2 17843155578353045524 11582403 64 15579175262986003725 11991303 11 18263093123479943343 12156800 1 18124066544316531853 12160290 23 18124844981042150955 12549972 3 17702926085892085450 12788726 201 18335968852863910043 13134695 92 17765432432788705775 13540713 4 18130782378925148656 13583140 156 16588022360442725848 13681431 1 17687179103386016355 13690498 29 18271261494822354550 13757389 114 18264789670112103732 140371 6 17899986224973685392 14508225 48 18265047123072262181 14713325 29 18413388730761234455 14955137 171 17112418273295031008 15131766 46 15264507439092502296 15463212 79 18115580440094818168 17138139 8 17768202966221019749 17357779 13 18196357324539386470 17539 30 18410288142420022783 17980427 26 16622119156458993035 1813 80 17983032316133204694 18365409 1 18409159988415226845 19301676 85 17334229931353631582 19319366 153 17124812569632818761 19427546 20 18409736175183137756 20587220 17 16836604193237287193 21033648 144 18342450406055498060 21049683 271 17687467175210954206 21120745 212 18193575560126745333 21202864 24 18338528451724867929 21641784 216 18117854397987961252 21703447 108 18266726056660220154 22224240 67 18195539103869931217 23175994 123 18045780354093718875 23227448 37 18408889508159095852 23558518 356 18260555545580748658 244849 19 17488157414460186640 255183 313 18267885925115143433 283562 15 18335978774475766498 3729539 64 17402066495814498438 3759504 43 18265897960330674600 38695281 34 17977666407273891473 4058900 60 17836087767096701361 437815 12 18194112148156550791 44062 13 18339648841721601486 4409770 3 18410852145073045655 469060 322 17022906739783183647 5104073 3 18411693280601340834 53917941 68 18336535015642434548 57262259 84 18337103570406767143 5969126 39 18269831076975014510 59755656 520 18198628718009803984 621550 34 17613450947828732353 633830 44 17626670396997450252 6669772 16 17908708332420358630 6677587 24 15800677356537230853 70251023 43 18266457805318322354 7164475 11 18336551633092403588 7399639 24 17984126343852400840 77188 2 18052257594425219201 81228 2 18335129947008581025 9925002 15 18188506768720679317 > 511.14 10.36 5.38 1.35 17.57 1.53 -0.21 -6.32 -0.76 -10.98 -0.29 -1.09 0.71 0.02 > 1130.63 > 276.4 > 2 5 10 $$$$