5318311 -OEChem-09042103103D 42 47 0 1 0 0 0 0 0999 V2000 0.7441 -1.7522 -0.2336 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9665 -2.4301 -0.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -1.4337 2.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1356 0.7081 2.9889 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9273 2.6229 -0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7566 1.2927 -1.8308 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7313 0.6921 -1.2629 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8858 -1.4672 -1.8647 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 -0.9595 1.5186 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1125 -2.1416 0.8491 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8674 -0.3748 0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1701 -3.0713 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2439 0.0304 1.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3838 -1.1542 -0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 0.1585 1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 -0.7353 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3764 0.9205 0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3561 -0.6408 -1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3637 1.1867 1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7056 -0.6142 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3405 1.3960 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8146 0.6377 -1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4743 1.3108 0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6060 0.4150 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 2.1813 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8243 2.5504 -1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3220 1.7629 -0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 -1.0912 -3.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4842 -2.7112 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6808 -3.9186 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8345 -3.4788 1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0304 1.5434 1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0292 -0.7305 3.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7416 -1.2321 -2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 1.8834 2.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8354 3.0116 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8499 2.6982 -0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5754 3.3569 -1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2368 2.1048 -1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2168 -0.9984 -3.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5251 -1.8723 -3.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7313 -0.1478 -3.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 9 1 0 0 0 0 3 33 1 0 0 0 0 4 13 2 0 0 0 0 5 21 1 0 0 0 0 5 26 1 0 0 0 0 6 22 1 0 0 0 0 6 26 1 0 0 0 0 7 24 1 0 0 0 0 7 27 1 0 0 0 0 8 20 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 14 18 2 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 32 1 0 0 0 0 18 22 1 0 0 0 0 18 34 1 0 0 0 0 19 23 2 0 0 0 0 19 35 1 0 0 0 0 20 24 2 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 27 2 0 0 0 0 25 36 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 28 40 1 0 0 0 0 28 41 1 0 0 0 0 28 42 1 0 0 0 0 M END > 5318311 > 0.6 > 3 1 4 5 2 > 33 1 -0.36 10 0.28 11 -0.14 12 0.28 13 0.42 14 0.08 15 0.09 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.08 24 0.14 25 -0.15 26 0.56 27 -0.01 28 0.28 3 -0.68 32 0.15 33 0.4 34 0.15 35 0.15 36 0.15 39 0.15 4 -0.57 5 -0.36 6 -0.36 7 -0.28 8 -0.36 9 0.48 > 2.2 > 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 5 6 21 22 26 rings 5 7 23 24 25 27 rings 6 1 9 10 13 15 16 rings 6 11 14 17 18 21 22 rings 6 15 16 19 20 23 24 rings 6 2 9 10 11 12 14 rings > 28 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 005126A700000003 > 89.6909 > 76.572 > 10498660 4 18335975390168014165 11578080 2 18189074078529668510 11640471 11 17313647326582282011 11720765 8 17556006992751796198 11796584 16 13182441241337591893 11961588 58 18335687365371036109 12363563 72 11167932589408220181 12422481 6 15937783308705864808 12553582 1 15698002950406222039 12633257 1 16443617017387692652 12670546 177 17989203741734527197 12788726 201 16518529003329419355 12892183 10 11747235557704937655 13103583 49 7997695354122818573 13383661 66 15122100883201065196 13544653 18 11023816280224470337 13583140 156 18043254733351042562 13911987 19 16986598804572023272 13965767 371 17314213480491486167 14142880 1 17676764370592635439 14251757 17 18201722829798198581 14251764 38 17899416677766713020 14468879 13 18334303075483180587 14537116 161 16914792754338134777 14713325 29 18262243347142282699 14950920 106 12757156783179614493 14955137 171 13623522429942760134 15163728 17 18261398862150673460 15209289 33 10663827407183742356 15219462 58 17752472433370928570 15475509 35 11452746886629463045 15534591 1 17822005441105327683 17349148 13 17704077266198192130 200 152 16199881660339548474 20626108 58 12534760770143222825 20775438 99 14185578578778942013 20775530 9 13253926075368914861 21033648 144 17912651490871861256 21756936 100 17458343078335951656 22393880 68 18059854008650266494 23559900 14 18131071498854442746 238 59 17417805179883671774 2838139 119 18261947544408042244 3027735 51 13829585189343233821 3380486 77 17912079452282741258 3459 110 12396586264234230357 3472631 163 18260257568896900197 3737641 26 10375330940913530684 4098825 35 18272941504895935943 44802255 64 17911809286925332948 46194498 28 17986386917593363469 463206 1 15194985151406737941 469060 322 17604726589439044587 474 4 17895746301756901025 57527295 17 16988840553840034393 58260988 393 17385726933071335563 7808743 9 18261384572652405485 7970288 3 12679173946860461365 9981440 41 18262227923777534042 > 529.27 9.47 2.77 2.34 2.29 0.28 -0.09 -8.46 5.22 -1.71 0.29 0.35 0.5 1.54 > 1227.516 > 268.3 > 2 5 10 $$$$