71267792 -OEChem-05072409233D 46 49 0 1 0 0 0 0 0999 V2000 -3.6166 0.1275 -1.0412 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4232 -1.9111 1.6847 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5285 0.6270 1.9128 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6729 1.9938 -1.4060 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0244 -1.8149 0.6055 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2017 0.6088 -0.0632 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3023 -0.2459 -0.3523 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2549 1.2787 0.1172 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4812 -1.5539 -0.7200 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1184 -2.1350 -0.9112 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6762 -0.8537 -0.5447 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3289 -1.4585 0.7031 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2514 -0.3586 1.1872 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6311 0.3652 -0.2971 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7433 0.1974 -0.1422 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2181 1.7826 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9518 1.9913 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3409 2.5802 0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1868 -0.2870 -0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0993 -0.8671 -0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8531 0.0949 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2668 1.6212 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2404 -0.4369 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0376 1.0406 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 -2.3868 -0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5351 -1.6105 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9393 -2.3143 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0639 -0.7203 1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7914 -0.1451 -1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5057 -0.4656 -0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1010 2.1771 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2796 1.8339 -0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3681 2.0539 1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4497 2.5469 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6569 2.4096 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 3.6565 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4868 2.3241 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1221 1.7055 0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7999 -0.1781 1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3230 -0.2829 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8152 1.7643 0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9444 -2.2038 2.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1296 0.1862 2.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7166 -3.3928 -1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0068 2.9056 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4244 -2.3048 1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 42 1 0 0 0 0 3 13 1 0 0 0 0 3 43 1 0 0 0 0 4 22 1 0 0 0 0 4 45 1 0 0 0 0 5 23 1 0 0 0 0 5 46 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 7 24 1 0 0 0 0 8 21 1 0 0 0 0 8 24 2 0 0 0 0 9 19 2 0 0 0 0 9 25 1 0 0 0 0 10 20 1 0 0 0 0 10 25 2 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 14 29 1 0 0 0 0 15 22 1 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 44 1 0 0 0 0 M END > 71267792 > 0.8 > 1 28 49 60 57 39 15 48 26 42 40 32 23 27 6 66 63 53 47 59 25 13 14 50 69 70 54 51 19 64 29 4 41 61 30 68 11 34 18 46 38 33 22 9 36 45 44 52 55 31 35 65 21 67 58 43 2 20 17 16 62 10 37 7 56 24 3 5 8 12 > 29 1 -0.56 10 -0.57 11 0.54 12 0.28 13 0.28 14 0.37 15 0.28 17 0.37 19 0.41 2 -0.68 20 0.11 21 0.23 22 0.28 23 0.28 24 0.04 25 0.47 3 -0.68 4 -0.68 41 0.15 42 0.4 43 0.4 44 0.15 45 0.4 46 0.4 5 -0.68 6 -0.84 7 0.05 8 -0.57 9 -0.62 > 6 > 16 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 3 6 9 19 cation 3 7 8 24 cation 3 9 10 25 cation 5 1 11 12 13 15 rings 5 6 14 16 17 18 rings 5 7 8 20 21 24 rings 6 9 10 19 20 21 25 rings > 25 > 4 > 1 > 0 > 0 > 0 > 1 > 1 > 043F75D000000001 > 70.6615 > 81.46 > 10411042 1 17694225474294057662 11045977 3 18260270750341246946 11089746 13 16917342623783884016 11370993 144 18113334210742997819 11405975 8 18259983781826707290 12236239 1 17060339608972044063 12403259 118 18115866489333382140 12422481 6 17967531272308379357 12644460 14 18409168822956965778 13140716 1 18270678809267470938 13583140 156 18116151245728215682 13631057 29 17559383868150483095 13675066 3 18113617932282938478 13785724 45 18052538764855709126 14341114 176 18186806885284200928 14528608 73 18131630118636505828 14790565 3 18199476622143371416 15196674 1 18341330093183078742 15375358 24 18409452475118150367 15788980 27 17458064884502913787 1601671 61 18410014359809204996 17844677 252 18041002868559563532 1813 80 13334730220007488766 19784866 170 18409736187361209764 19784866 9 18342175561806120298 20739085 24 18409457998630897812 21033648 29 18269545195119551024 21859007 373 17387681713984037461 22950370 63 10953732292273036006 23557571 272 17241042098307121821 23559900 14 17968386667075536686 2838139 119 18339069386219612845 335352 9 18342737408517248086 34797466 226 13973677368867503346 34934 24 18412543202309097095 350125 39 18411417294229155188 4072396 5 18342447107003136766 474 4 18201722855425798190 5104073 3 18410013273113628522 5283173 99 18260824848436006645 56616090 46 18113898230565236503 59755656 215 18339928104478463990 7495541 125 9079108968833869508 > 460.24 12.93 2.47 1.17 0.67 0 -0.3 5.69 -1.02 -1.31 0.18 1.11 -0.17 0.96 > 995.238 > 250.7 > 2 5 10 $$$$