22169980 -OEChem-05102419213D 43 46 0 0 0 0 0 0 0999 V2000 -2.3823 4.3315 -0.1899 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4102 -2.0398 0.0908 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1178 1.8270 -0.0249 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9627 0.7628 -0.0139 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 -1.6421 0.0434 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4941 2.3844 -1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9555 2.8112 1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3781 0.6402 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6769 3.3319 -1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1667 3.7364 1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0463 -0.5804 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2378 -1.7285 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4482 -0.6828 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6312 -0.4014 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8706 -2.9687 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0542 -1.9348 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0683 -0.3170 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2642 -3.0788 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 -1.3349 -0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7073 0.7828 0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2144 -1.2532 -0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0998 0.8644 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8533 -0.1536 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9601 -3.3564 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7618 1.5921 -2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6343 2.9289 -1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 3.3947 0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8482 2.3123 2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8855 3.8378 -2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5843 2.7912 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0709 3.1974 1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9985 4.5414 1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0843 0.1988 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2737 -3.8788 0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6625 -4.0875 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -2.2000 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1492 1.5878 1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8013 -2.0445 -1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5979 1.7195 1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9374 -0.0900 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0499 -3.2515 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6847 -3.8824 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6975 -3.9262 -0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 16 1 0 0 0 0 2 24 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 8 2 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 14 2 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 22169980 > 0.8 > 1 3 2 4 > 30 1 -0.56 10 0.28 12 0.31 13 -0.15 14 0.62 15 -0.15 16 0.08 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 3 -0.84 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 5 -0.62 6 0.37 7 0.37 8 0.41 9 0.28 > 4.2 > 8 1 1 acceptor 1 2 acceptor 3 3 4 8 cation 3 4 5 14 cation 6 1 3 6 7 9 10 rings 6 11 12 13 15 16 18 rings 6 17 19 20 21 22 23 rings 6 4 5 8 11 12 14 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0152497C00000001 > 97.1858 > 40.773 > 10319926 262 18268691872024354626 10411042 1 18266461095274112363 10688039 33 18335703904841771371 1100329 8 18411987966344202009 11045515 52 18265894833879384683 11578080 2 13106245154099159755 11833330 49 18334573594024686176 12107183 9 17901938644466855354 12160290 23 18122592055751862005 12390115 104 18198075676772891888 12516196 113 18267866275054902571 12788726 201 18261666051913586498 12954195 1 18340489959073143958 13004483 165 18339355395964025090 13140716 1 18192438686673134090 13540713 4 18202282464759631590 13590594 115 18265340680599202235 138480 1 16105014289245042009 14790565 3 17763186834586289304 15042514 8 18410016563227388163 16087824 20 18409729522959641981 17138139 8 17766233697935573933 17980427 23 17559694999933991715 1813 80 18126584515843526695 19141452 34 17986958646370851774 19427546 62 17761212116319706113 20238998 120 18269272533869080889 20510252 161 18412823586221507970 20600515 1 17985286280868863043 20642791 105 18334564729286228648 21029758 11 18267862959719659315 21049683 118 18047729543127527632 21049683 271 17829897885914464509 21267235 1 18337962314769108298 21285901 2 18201733880654697198 21304253 13 18270967976540677947 21641784 216 18188224198600966700 22182937 141 18269557148203212296 2297311 6 18340779233921519206 23366157 5 17180801278114165131 23402539 116 18271523203790200567 23419403 2 17559940173404050681 23557571 272 18411985788637072718 23558518 356 18261963938086954586 23559900 14 18056195766547045590 23845131 108 17906463121582254361 266924 87 18338792317272816159 283562 15 18407758140189277147 3091708 16 9131314867668803601 335352 9 18338236098129298631 350125 39 18410862057641527376 3886686 26 17759489233281008258 4409770 3 18335412444714794829 469060 322 17168152208674916861 474 4 17692244140985969272 5104073 3 18342168926878194754 59755656 520 18192995907124364684 633830 44 17409930232508262652 68521 5 18409166640343432863 7164475 11 18336271218977876948 7364860 26 17547573034086648275 7399639 24 18129370678861750640 77188 2 18194967567981095677 81228 2 18334588948580118930 9709674 26 18272374131791169398 9777508 108 18340765927522103129 > 467.23 9.87 5.11 0.9 12.46 3.85 -0.08 -5.01 -0.12 -8.89 0.11 -0.18 0.7 0.92 > 1028.962 > 249.5 > 2 5 10 $$$$