3243290 -OEChem-04252403123D 40 43 0 1 0 0 0 0 0999 V2000 3.8905 -1.5597 2.0107 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5810 -0.6842 -0.9819 N 0 0 2 0 0 0 0 0 0 0 0 0 4.0653 0.6831 0.4236 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4036 -1.8057 -1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3453 -2.2593 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2556 -1.1082 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1668 0.3194 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4616 0.1483 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2871 -0.4891 -1.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 -0.7332 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5041 1.5276 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0586 1.1621 1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9483 0.1358 -0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7767 -1.8619 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0992 2.5264 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3776 2.3454 1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9958 -0.1280 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8048 -2.1280 1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0443 1.2797 -1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8999 -1.2645 1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1451 2.1174 -1.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1196 1.7768 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7721 -2.6530 -1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9721 -1.5063 -2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7627 -2.5953 0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9467 -3.1105 -0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8190 -1.3972 0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9768 -0.9022 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 0.4750 -2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1626 -1.2118 -2.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 1.7425 -0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0604 1.0272 1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0536 -2.5587 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5601 3.4479 1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8427 3.1222 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7536 -3.0109 1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3031 1.5633 -2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2380 3.0043 -1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0034 2.3933 -0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5741 -0.8702 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 40 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 17 1 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 14 18 2 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 3243290 > 0.6 > 1 14 10 9 12 8 2 16 13 15 7 5 11 6 3 4 > 30 1 -0.53 10 -0.14 11 -0.15 12 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.31 18 -0.15 19 -0.15 2 -0.84 20 0.08 21 -0.15 22 0.16 3 -0.62 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.37 40 0.45 6 0.14 7 0.1 8 -0.14 9 0.51 > 2.8 > 7 1 1 donor 1 2 cation 1 3 acceptor 6 10 13 14 17 18 20 rings 6 2 4 5 6 7 8 rings 6 3 13 17 19 21 22 rings 6 7 8 11 12 15 16 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00317D1A00000001 > 75.3515 > 35.576 > 10165383 225 16127833970348531911 10369192 42 14545619279274381378 10498660 4 18060427902006784541 10759866 29 18340776965804071592 10906281 52 18130241393629495061 11578080 2 18119778478749126845 11595378 159 18343014527600574033 11640471 11 18411708668293015208 12173636 292 17987803999646266133 12236239 1 18410009978688874870 12553582 1 17986388013332452159 12633257 1 18189617137830074377 12788726 201 18271807964907119683 13009979 54 18339350873811738842 13224815 77 18413392046501977229 13583140 156 17822302245179338177 13726171 33 17702684257395312440 13764800 53 17489871497163682067 13782708 43 15913056468416705959 13965767 371 18193573163598421021 14178342 30 18267574715558213026 14223421 5 18336267842811724895 14251757 17 17271762449293298708 14289901 80 18411984645906863643 14341114 328 18410581711924392825 14739800 52 17985529273460854864 14787075 74 17832149694381465783 15927050 60 16470371695750506903 17492 89 18408887313062081523 1813 80 17972038046686824606 18981168 100 16702026331305713259 19050596 39 18409448072518014403 19862831 5 9439399138020345361 20600515 1 16263801489315558806 20715895 44 17833547891379603093 20739085 24 18041278769237916374 21065198 48 18408322189648570459 21427221 339 18338237038077497184 21503847 285 18338526231368979542 21756936 100 18192731144424754068 22149856 69 17486227630690723753 23557571 272 17561369499469483015 23559900 14 17771641057133655527 23598288 3 18272077314832529559 312423 11 18408045108655811150 3797600 57 18270407199181344512 38570 142 17971221302915868148 392239 28 17977390764878080425 4340502 62 17604161389123226643 474 4 18114188591702935604 7064713 232 18129380397761331633 7097593 13 18192989309891249619 7615 1 18409440384415791247 7808743 9 18060426810731722273 > 436.92 8.54 2.84 1.52 0.19 0.46 0.06 1.65 2.1 -0.83 0.46 0.64 -0.17 -2.82 > 972.062 > 231.9 > 2 5 10 $$$$