60546815 -OEChem-04252400253D 44 46 0 0 0 0 0 0 0999 V2000 6.1605 1.4822 -1.1100 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1724 1.1168 1.1583 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0413 -2.2657 0.1155 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -1.1495 -0.1888 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9407 -1.2137 0.0351 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 -0.7649 -0.1325 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0448 -2.2868 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3312 -2.0747 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0202 0.0597 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5473 -3.5862 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3388 -1.2612 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2048 -3.1620 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4099 1.1916 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3262 -4.6737 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7023 -4.4615 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -0.3731 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2871 0.1579 -0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4536 1.0600 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0665 2.4218 0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9437 1.3879 -0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3334 2.5200 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6501 1.5790 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4889 1.9160 -0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8819 2.9541 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7206 3.2910 -0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9171 3.8100 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6272 2.3250 1.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5273 -0.2923 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5940 -3.8415 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2799 -3.0887 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1779 -0.0260 -0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0634 -5.6861 0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3813 -5.3093 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -0.7096 -0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6565 3.3432 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8461 3.4771 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4131 0.9309 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5593 1.5583 -1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8131 3.3585 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9731 3.9572 -1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0981 4.8805 -0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 2.0805 2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4684 3.0724 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2269 2.7110 2.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 13 1 0 0 0 0 2 27 1 0 0 0 0 3 11 2 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 12 2 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 17 20 2 0 0 0 0 17 34 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 21 36 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 25 2 0 0 0 0 23 38 1 0 0 0 0 24 26 2 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > 60546815 > 0.8 > 1 47 58 55 5 41 63 9 56 57 2 42 30 21 46 7 64 20 4 49 53 40 39 37 48 54 3 45 27 6 14 51 8 52 44 22 23 11 60 50 10 35 32 13 34 31 43 26 18 17 38 33 36 59 16 61 15 28 24 25 12 62 29 19 > 41 1 -0.19 10 -0.15 11 0.54 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 0.54 17 -0.15 18 0.09 19 -0.15 2 -0.36 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 0.37 29 0.15 3 -0.57 30 0.15 31 0.37 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 -0.57 40 0.15 41 0.15 5 -0.55 6 -0.55 7 0.12 8 0.12 9 0.09 > 7 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 18 22 23 24 25 26 rings 6 7 8 10 12 14 15 rings 6 9 13 17 19 20 21 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 039BDEFF00000001 > 101.5355 > 40.6 > 10006869 2 18335128839583109427 10165383 225 18410299094644994069 10411042 1 16969984762837988775 10483366 6 17908154179214171766 10670039 82 18335983159674169084 10675989 125 18052819139534776416 10937287 8 18410007698319878735 1100329 8 18267017259337442290 11014199 57 17760933239375651245 11211813 163 18335717057086888324 12107183 9 18262223436306894850 12173636 292 18338228366549589599 12403259 226 17623290881006598058 12769317 202 18123178005608594109 12788726 201 18045208599336054587 12925494 130 17762334718040247601 138480 1 17474104298362829799 13944108 23 17688875233016316060 14114211 68 17976008408337424821 14114211 80 18271258127161857465 14251757 5 18340211898421483672 14251764 75 18269564836284726369 14466204 15 18049147874667759698 14790565 3 18338802216929437217 15081414 286 17548135528731799335 151778 21 18265330599620134425 15230672 131 18335707097105389582 15320467 1 18337953522802345869 15322687 12 18268142072332612009 15400415 2 18410292467316031172 15961568 22 17186152614313323696 18785283 64 17975692784355467427 20101258 96 17759252077575828635 21033650 10 17899438625544473934 21133410 127 17752209387867946060 21279426 13 18343028749012693036 21860390 5 17623278373935336095 221357 26 17984423202927348174 22440779 20 16885316161598899770 23536364 44 18130243596425965940 23845131 108 18334577894099605859 350125 39 18411421743572511811 5048184 11 18411135818619500073 508706 21 18198052771585370472 5283173 99 18268431424944105224 58902169 19 16903522622640437061 6371009 1 18193529247705180951 6700243 42 17333134134797629142 7808743 9 18336547204764869356 > 520.8 10.33 6.39 0.89 4.1 5.67 -0.15 -11.55 2.09 -3.95 -0.03 0.32 -0.57 0.13 > 1136.29 > 282 > 2 5 10 $$$$