70492179 -OEChem-05052415153D 45 48 0 1 0 0 0 0 0999 V2000 0.6102 3.6637 -0.1236 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4144 -4.5340 -0.0955 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1629 1.9760 0.0594 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1313 0.3159 -0.4895 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9539 -1.6466 0.6712 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1861 1.4295 -0.1427 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4978 1.9251 1.2830 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8091 -1.3223 0.0285 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4531 1.3237 0.4728 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0433 1.5328 1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3493 1.9391 -0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9627 1.4902 -1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8149 1.2976 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 0.0398 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 2.4536 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -0.0709 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9619 1.1017 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0462 -1.1517 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3570 2.3608 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4460 0.9834 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4073 -1.7403 -1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4851 -1.7057 1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0202 -0.3934 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1714 -1.4296 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2071 -2.8829 -1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2849 -2.8484 1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6459 -3.4371 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4555 -0.6698 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6459 0.2471 0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 2.5299 1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8080 0.7864 1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 1.6060 -1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3840 3.0350 -0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5397 2.2023 -2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 0.5049 -1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4066 1.7543 0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5200 1.4812 2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9473 3.2725 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2673 -2.1753 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0719 -1.3224 -2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 -1.2615 2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5009 -2.4624 0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4883 -3.3416 -2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6264 -3.2802 2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6186 1.0152 -0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 27 1 0 0 0 0 3 20 2 0 0 0 0 4 28 1 0 0 0 0 4 45 1 0 0 0 0 5 28 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 16 1 0 0 0 0 8 24 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 38 1 0 0 0 0 20 23 1 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 22 26 2 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 M END > 70492179 > 0.8 > 2 1 > 35 1 -0.19 10 0.37 12 0.37 13 0.1 15 0.19 16 0.1 17 0.09 19 -0.15 2 -0.19 20 0.47 21 -0.15 22 -0.15 23 0.03 24 -0.05 25 -0.15 26 -0.15 27 0.19 28 0.71 3 -0.57 36 0.36 37 0.36 38 0.15 39 0.4 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.5 5 -0.57 6 -0.84 7 -0.99 8 -0.6 9 0.27 > 4 > 13 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 cation 1 8 donor 3 4 5 28 anion 5 6 9 10 11 12 rings 6 13 14 15 16 17 19 rings 6 18 21 22 25 26 27 rings 6 8 16 17 20 23 24 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0433A01300000002 > 103.0627 > 66.059 > 10050765 1 18338517418354986169 10906281 52 18187942723555787433 1100329 8 18051128395540531040 11578080 2 17097480995867995566 11963148 33 18191019200140886699 12236239 1 17604142739531864125 12293681 25 17896907463213759083 12422481 6 18192406629617128632 12592029 89 18338520840720832128 12839892 36 18337940286165852546 13140716 1 17979917434462715161 13149001 5 17541641834638395484 13257819 37 18044962274898630588 13692114 37 17979065312904398331 14028597 1 17560806511594709978 14223421 5 18337950074185557076 14466204 15 18339076090009583440 14790565 3 18193564595017534444 14863182 85 18336554897045859614 1601671 61 18338516447101468637 16112460 7 18198354953364910993 16728300 4 17824792635026752344 17492 89 18338235960426451395 17909252 39 18269286681280519614 18681886 176 18191024702204677316 19591789 44 17834117828785158031 20028762 73 17983297324279337367 20567600 347 18335143132874800962 20600515 1 17335618614543480786 20691752 17 17458919119143903985 20775438 99 17539086651087792149 20905425 154 18268998596485959516 21421861 104 18260828146548208642 21521721 280 18127138695173322153 22182313 1 18188481381353368581 22311459 1 18338517559962312865 22956985 138 18116706327724096282 23184049 29 18193838141441483119 23366157 5 18115315471036109086 23419403 2 17898270720440927230 23558518 356 18120384163489609785 23559900 14 18124308311767072379 23566358 2 18335132056117124213 25222932 49 18198626725810039927 3178227 256 18265906945660955017 3411729 13 18409726262134978370 3421961 26 18339644447426803531 34934 24 18341610455921489343 350125 39 18338518534871994108 43471831 8 18410292523687428820 460360 51 18263656069555433873 465052 167 17677049169441620536 5104073 3 18340495461379587081 5265222 85 18196377146958468292 59755656 215 18410015433735229686 6138700 20 18410582765167229158 70251023 43 18192721042113164643 7364860 26 18341612551955219854 9709674 26 18335707161218571491 > 529.13 10.55 4.33 1.05 11.74 2.82 -0.05 -0.76 1.14 -5.12 -0.13 -1.1 0.2 0.49 > 1178.392 > 283.6 > 2 5 10 $$$$