62660657 -OEChem-03282421333D 31 33 0 0 0 0 0 0 0999 V2000 1.9644 1.6807 0.2706 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 -1.3797 0.8290 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 -2.0356 0.5956 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7568 2.3257 0.2271 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 0.0786 -0.0606 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6591 -3.3624 -0.5765 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7431 0.4587 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9031 -0.8533 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8408 1.6208 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5148 -0.3340 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4969 1.0152 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2187 -0.8719 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2634 0.1233 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9099 -2.2457 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0328 1.1431 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4685 0.7782 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9076 -0.4842 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3775 1.7020 -0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2555 -0.8230 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7255 1.3631 -0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1645 0.1006 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6911 0.3930 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9808 0.6389 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1424 -1.3817 0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0866 -1.5136 -0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9756 2.5258 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 1.8363 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4823 -0.8503 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0548 2.6888 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4333 2.0815 -1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2138 -0.1638 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 17 1 0 0 0 0 3 19 1 0 0 0 0 4 15 2 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 28 1 0 0 0 0 6 14 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 29 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 M END > 62660657 > 0.6 > 1 12 8 14 10 17 9 15 11 13 18 3 7 6 4 16 5 2 > 24 1 -0.08 10 -0.18 11 -0.14 12 0.02 13 0.1 14 0.54 15 0.54 16 0.09 17 0.19 18 -0.15 19 0.19 2 -0.19 20 -0.15 21 -0.15 28 0.37 29 0.15 3 -0.19 30 0.15 31 0.15 4 -0.57 5 -0.49 6 -0.56 8 0.18 9 0.18 > 3.6 > 6 1 4 acceptor 1 5 donor 1 6 acceptor 5 1 10 11 12 13 rings 5 7 8 9 10 11 rings 6 16 17 18 19 20 21 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03BC203100000001 > 60.2674 > 30.626 > 10 15 18339630257698942032 10366900 7 18130782347900509128 10616163 171 18410856572820467423 10835480 77 18409720755850449989 10906281 52 18261694613324707000 11370993 70 18408882936284113234 11488393 25 17487918708868900550 11578080 2 16880180114470880502 11719270 70 18341040827642504442 12107183 9 17335912188047529945 12236239 1 16805038523524271464 12596602 18 16415192433995616835 13402501 40 18409449210642240707 14386348 63 18410013230258750893 14528608 73 18413386549144467508 15196674 1 18409729560411268768 15375358 24 18335420157890645211 15961568 22 17530969128913764196 16988056 13 14218794399694219261 18681886 176 18336826494088860840 19489759 90 17676483951893075241 200 152 18060697282154960777 20645477 56 18187364273513826773 20645477 70 18059293150150869662 21033650 10 16300365847460546284 21267235 1 18410301323452939137 21682296 61 17701830886675725166 21709351 56 18261387875371330908 23402539 116 18113894970305296252 23557571 272 17676768665080033381 23559900 14 18410004446987846849 239999 70 18273218565247666174 26918003 58 18410289203134656441 2871803 45 18412263896301270828 3004659 81 18187081711872895224 33824 294 18411980235260241414 34934 24 18411131416420199719 3545911 37 18408886213708085557 3886686 26 10010024671464735324 4073 2 18113341924646673738 4214541 1 18335420158160001805 474229 33 18411982490123327054 5104073 3 18411417280705859624 5283173 99 18188202100978754637 542803 24 16370728123443816236 5486654 2 18341617057354730068 59755656 215 18411985724529275934 9709674 26 18339082562598729047 > 405.64 12.42 2.51 0.72 1.13 1.39 -0.01 -0.95 -0.45 -0.41 -0.15 0.22 0.03 1.13 > 880.333 > 223.1 > 2 5 10 $$$$