70698652 -OEChem-05072417043D 48 52 0 0 0 0 0 0 0999 V2000 -6.1489 -1.8748 0.0574 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7939 -2.8168 -0.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7527 1.4900 0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3748 -1.2832 -0.0491 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3394 3.1983 0.0481 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4944 0.9342 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8985 0.6801 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3322 -0.5007 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 2.0158 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6723 -0.7120 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6078 2.8484 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0141 -1.1094 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7894 1.9695 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1862 1.2151 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7825 -1.5614 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0763 -1.0356 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2762 0.3460 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6115 -1.3664 -1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 -1.4263 1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4946 1.9947 -1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4782 1.8990 1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8816 -1.9402 -1.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9573 -2.0002 0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5545 -2.2571 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8888 1.9495 -1.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8722 1.8537 1.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5776 1.8788 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4420 -1.2735 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4252 -3.1154 0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4398 3.5389 0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3674 2.2850 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6413 -2.6398 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2550 0.8130 0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0962 -1.1230 -2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2297 -1.2303 2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9729 2.0495 -2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9434 1.8785 2.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3422 -2.1370 -2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4235 -2.2201 1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4379 1.9676 -2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4086 1.7973 2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6629 1.8419 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1757 -2.0862 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6352 -0.6781 -0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5933 -0.6990 1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4016 -3.5543 0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8630 -3.8652 1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6122 -2.2077 1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 28 1 0 0 0 0 2 24 1 0 0 0 0 2 29 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 5 11 2 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 30 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 17 2 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 17 33 1 0 0 0 0 18 22 1 0 0 0 0 18 34 1 0 0 0 0 19 23 2 0 0 0 0 19 35 1 0 0 0 0 20 25 1 0 0 0 0 20 36 1 0 0 0 0 21 26 2 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 25 27 2 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 70698652 > 0.8 > 1 > 42 1 -0.36 10 0.18 11 0.04 12 0.09 13 0.05 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 0.28 3 0.33 30 0.15 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 -0.63 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.24 7 -0.02 8 0.45 9 0.17 > 4 > 9 1 1 acceptor 1 2 acceptor 1 4 acceptor 3 3 5 11 cation 5 3 5 6 9 11 rings 6 12 18 19 22 23 24 rings 6 13 20 21 25 26 27 rings 6 3 4 6 7 8 10 rings 6 7 10 14 15 16 17 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0436C69C00000001 > 109.0172 > 45.8 > 10050765 1 18337953389774235173 10411042 1 18338516339579528227 1100329 8 17981048505072793593 11963148 33 18192989546378753475 12107183 9 18125167035439944417 12107698 1 18336826394639844914 12166972 35 17677057841218104654 12293681 25 17896337950460443843 12422481 6 18196342928489310992 13140716 1 18269275668936796153 13533116 47 18413388761195030243 13540713 5 18267041486715267321 14863182 85 18338520849579870052 14955137 171 17916864591901454334 15196674 1 18411138026691398773 15324884 4 17270308787731844854 15664445 248 18264218069994535636 15927050 60 18054506074746370438 1601671 61 18339924938750456369 16112460 7 18269853020480180883 17492 89 18338515227299160062 17909252 39 18343029861040216994 1979834 28 18200868573592948322 20600515 1 17764873494666977164 20691752 17 17531256010784346208 20721686 56 18407762538815874706 20771845 171 17895482543367357980 20905425 154 18341900667035993860 21033650 10 16588583089977027509 21279426 13 18335132056607689157 21421861 104 18260543398975405408 21792934 111 18340482284536097025 22182313 1 18335406959857389909 22311459 1 18265614479963439433 23559900 14 18266167353553689265 3004659 81 18187083927828411839 335352 9 18266176129000381581 3411729 13 18340484569147422960 350125 39 18339082579810305092 5104073 3 18342468032489790659 513532 50 17846227699650681100 59755656 215 18337958986453556684 6823239 73 18269548352278553786 70251023 43 18337113358489983634 > 570.12 12.83 3.84 1.07 17.73 0.17 0.08 -7.73 -1.02 -4.53 -0.18 -1.34 -0.08 -0.24 > 1285.421 > 301.9 > 2 5 10 $$$$