659413 -OEChem-04172422293D 36 40 0 0 0 0 0 0 0999 V2000 3.5100 1.9140 0.0628 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2685 -1.8840 -0.0969 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4583 -0.8644 0.9569 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0801 0.3532 -0.0686 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7211 3.0843 0.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4137 1.2711 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3646 0.3833 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6909 0.8348 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1280 -0.5370 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 1.0677 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0914 -1.5096 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 2.6853 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6418 -1.0693 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9266 2.5084 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2052 3.3776 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4625 -0.9342 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4094 -2.8669 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3505 1.0019 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7693 -2.2958 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7510 -3.2544 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4604 -0.0124 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4762 -0.2374 -0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1847 -1.3357 -0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5261 -1.6804 0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8897 3.0173 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1149 4.4550 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0260 -0.6589 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2674 -0.2055 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6373 -3.6297 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4594 1.6393 -0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4823 1.6228 0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8080 -2.6147 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0071 -4.3102 -0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6981 0.3041 -1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0651 -1.8160 -0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6821 -2.4411 1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 13 2 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 4 27 1 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 12 15 1 0 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 17 20 1 0 0 0 0 17 29 1 0 0 0 0 18 21 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 20 2 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 34 1 0 0 0 0 23 24 2 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 M END > 659413 > 0.6 > 1 13 3 6 2 12 10 4 14 5 7 9 11 8 > 33 1 -0.02 10 0.1 11 0.09 12 0.29 13 0.4 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.55 19 -0.15 2 -0.57 20 -0.15 21 -0.04 22 -0.15 23 -0.15 24 -0.01 25 0.15 26 0.15 27 0.4 28 0.15 29 0.15 3 -0.28 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.87 5 -0.41 7 0.09 8 0.09 9 0.05 > 3 > 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 5 1 5 6 8 12 rings 5 3 21 22 23 24 rings 6 6 7 10 12 14 15 rings 6 6 7 8 9 11 13 rings 6 9 11 16 17 19 20 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 000A0FD500000001 > 80.156 > 51.021 > 10411042 1 18339079264185190878 10622 236 17629454623260439895 10693767 8 18202292402997658822 10967382 1 18411136952933802484 1100329 8 18410852209234135786 11719270 70 18265889336416594240 11963148 33 18191017000932787418 12107183 9 18126577721880536913 12236239 1 17775287201253330861 12293681 25 17823718506043857035 12403259 226 18336261232804678932 12422481 6 17059492907308624631 13009979 54 17917159281759305841 13140716 1 18053093210441140064 13533116 47 18342738568153045427 13544653 18 18335427829081920567 138480 1 18410856564235930912 13862211 1 18410290268529372818 13955234 65 18270678808660914049 14767858 380 18263098686132466150 14787075 74 18187655656721450826 14790565 3 17615976942216934572 14866123 147 17907299854136002361 15042514 8 17834673799654308042 15196674 1 18410855447697167917 15352361 1 18338235968757422835 15927050 60 18053383490269261846 17492 89 18339641144295772307 19591789 44 18410855430068671999 20028762 73 18202278104651318007 20645477 70 18334571382353970641 21033650 10 16298943148671906917 21197605 99 17977671136597640371 21267235 1 18412550889894517886 21279426 13 18261949662026788285 21478907 32 18338797793292567889 221357 26 18334852801970723815 221490 88 18408886209238921461 22182313 1 18263902415551752828 22393880 68 17967802826696248663 23559900 14 18408595960182179753 239999 70 17967810604169969465 3004659 81 18113898238949566159 314194 84 18342455989148349319 335352 9 18194682558257110165 33824 294 18338233881071183089 3421961 26 18411980273487640313 34797466 226 16515973674340393917 3882209 13 17108151661885698691 4015057 19 18338508742800207483 4073 2 18114748235116861291 46194498 28 17604146038504305941 465052 167 18343305855185198550 5104073 3 18271805670714102361 5309563 4 18340205185150106239 59755656 215 18336830887629096460 6669772 16 18196660820441600324 7970288 3 18266736883355810311 9709674 26 18261677077632419243 9777508 108 16829242373476739641 > 466.34 11.73 3.94 0.7 16.8 1.37 -0.01 -9.43 0.28 -3.84 -0.11 0.52 -0.11 0.38 > 1070.256 > 242.9 > 2 5 10 $$$$