49786522 -OEChem-03282413183D 33 35 0 1 0 0 0 0 0999 V2000 5.6359 -2.6788 -0.6808 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3078 0.0869 -1.6962 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7191 -1.7106 -0.0365 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1759 2.6675 1.2226 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7680 0.5918 0.7176 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 2.0871 -0.7055 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5438 1.3682 1.1603 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2979 1.3750 0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5820 0.3439 0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7574 0.8190 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0419 0.1638 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2286 1.7451 -1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4932 0.6810 -0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6164 -0.9264 1.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1725 0.8137 -0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1536 -1.1194 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4387 -0.2518 -0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5619 -1.8594 0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4731 -1.5220 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4147 0.1807 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3957 -1.7525 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5263 -1.1025 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3045 1.1358 2.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8106 -0.0322 1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6948 2.1863 -1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4769 1.6620 -0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9107 -1.2022 2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1136 1.8161 -1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2899 -1.6568 0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5762 -2.8457 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5268 3.2851 1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2955 0.6867 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4831 -2.7525 0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 17 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 25 1 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 14 18 2 0 0 0 0 14 27 1 0 0 0 0 15 20 1 0 0 0 0 15 28 1 0 0 0 0 16 21 2 0 0 0 0 16 29 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 20 22 2 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 M END > 49786522 > 0.6 > 1 79 29 11 85 32 67 63 12 65 88 24 83 55 76 22 17 20 80 56 84 51 5 73 70 60 89 46 87 13 35 82 33 49 23 43 57 86 72 45 18 42 41 16 37 38 92 53 54 81 10 50 30 68 26 36 64 91 66 21 8 74 69 15 75 59 31 39 52 25 19 3 58 90 77 34 27 28 62 78 61 71 4 7 48 14 6 9 2 47 40 44 > 32 1 -0.18 10 -0.2 11 0.05 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.19 18 -0.15 19 0.18 2 -0.19 20 -0.15 21 -0.15 22 0.19 24 0.27 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.19 30 0.15 31 0.4 32 0.15 33 0.15 4 -0.68 5 0.03 6 -0.57 7 0.6 8 0.01 9 -0.14 > 3 > 7 1 4 acceptor 1 4 donor 1 5 donor 3 5 6 8 cation 5 5 6 8 10 12 rings 6 11 15 16 20 21 22 rings 6 9 13 14 17 18 19 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02F7AE9A00000001 > 42.4579 > 35.522 > 10319926 262 12031782587252559924 10369192 42 17978213178808955320 10670039 82 11386641842138021626 10692045 39 10087652464011833500 11128504 68 16370724820407977309 11796584 16 18336825269257913862 11961588 58 16081374102248178808 12107183 9 18058178219891467545 12596602 18 14692560035718358263 12633257 1 16487254404309722943 12670546 177 17095524010661403996 12760667 363 18200873976635549327 13103583 49 17774737397778019825 13402501 40 18411982438083144374 13533116 47 18200872997878852473 13685833 64 18413388756815549971 13955234 65 17915451903716608384 14123256 34 18343306933411997670 14251764 30 18272653428549573910 14366163 111 15864067658942261957 14420673 8 18340209583798140323 14576447 43 18187365364583024562 14617045 38 18261114088766121755 14739800 52 10231766543685199799 14866123 147 17982171115519692049 14951699 99 11095579201442855650 15061688 2 8214134162368897208 15183329 4 18334008359950367365 15188451 53 15410310235973074517 15238133 3 11311760805434913202 15537594 2 18272932756242992918 15664445 248 17677049161216098724 17349148 13 16773797034866935485 17844677 252 18412265060380424177 1813 80 17275107202520320616 18222031 100 17632291268100212132 193927 3 17917997139969109260 19784866 240 18271528610857996921 20281475 54 18335699399410775496 20374829 77 18261104145473232651 20403669 9 18413108342405955319 20567600 254 10663819654967830323 20645477 70 18341608256471030777 20871999 31 17676206862183384417 21033650 10 16805881767206924741 21150785 3 13479130238283789795 21267235 1 18187650245764037611 21682296 61 18412548717501149375 21713013 43 18115021901394563380 221357 26 18409166601783893794 2215653 11 18409437090909046391 22950370 63 18408325462645992429 23016692 55 18412550902847634415 23227448 37 8574416643727307553 23522609 53 18122658056731486753 23559900 14 18339352054885949649 239999 70 18341612659482441520 270888 7 8069729794387958550 2838139 119 7853574578168000618 2871803 45 18113899342919607354 2916195 48 9511460026783525151 3004659 81 18113898226376043730 3421961 26 18272082825201658616 3472631 163 12107801708684463594 351380 3 18342737416453411751 38570 142 14116372066105410730 46194498 28 17386005134465478029 465052 167 18202566185028396326 474 4 9439407947056441153 5104073 3 17703790292909027712 54039377 194 18271531880294246830 59682541 35 18129928037200659578 6823239 73 18337102457867774080 7808743 9 9006470820140962438 7970288 3 18129662985409177350 8509985 295 11959730469213479546 86090 222 17345772822963650862 8863177 126 18341050838878942603 960060 61 18040435498941836926 9709674 26 18116709823763573979 > 424.24 14.52 2.5 1.15 7.3 0.14 -0.01 10.96 -3.63 -1.26 0.16 -1.1 -0.22 0.99 > 925.077 > 232.9 > 2 5 10 $$$$