26604450 -OEChem-04232421413D 62 65 0 1 0 0 0 0 0999 V2000 -6.9883 -0.1910 0.4099 P 0 0 0 0 0 0 0 0 0 0 0 0 2.3806 0.5220 -1.0535 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5517 -0.4998 -1.9128 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4376 -2.7802 0.0244 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9324 1.0176 1.2133 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4527 0.2541 0.6806 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2065 1.2176 -0.8442 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8764 -1.7708 0.0828 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3103 0.4655 -1.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9527 0.1717 1.5009 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8026 -0.6061 -0.1794 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0561 0.4963 0.6061 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3805 0.1198 1.0455 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2573 -0.4676 -0.1006 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9770 0.1997 -0.8211 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1988 1.7764 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1130 -1.2292 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3085 1.5079 -1.2809 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5186 -1.6314 -0.8042 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7332 -0.7885 0.3739 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0595 1.3215 1.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3175 -1.7197 0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 0.9989 2.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2860 0.4658 1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1150 0.4461 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2326 2.7048 -1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8373 -1.9603 1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5902 -1.1834 -0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3984 1.1047 0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4782 -0.0480 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6973 -0.5503 -1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1850 0.6360 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5974 0.6910 1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2719 -0.6623 1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4441 2.6255 0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 2.0410 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2452 -0.5276 -2.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3871 -2.1090 -1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8377 1.3333 -2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0759 -1.9221 -1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4583 1.6432 2.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1112 2.1770 1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9715 -1.3385 1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 -2.2276 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8791 -2.4769 0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4398 0.2651 3.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9186 1.9056 2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6902 3.0417 -0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0330 2.4600 -2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6704 3.5506 -1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1013 -1.8911 2.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8285 -1.9900 1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7036 -2.9345 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6653 -1.4321 -1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2945 -2.0667 -1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0059 -3.4856 -0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7540 1.9974 1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4405 -1.1335 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7514 0.4444 -1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2665 -0.8954 -2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6997 -2.2882 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2246 0.4139 -1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 54 1 0 0 0 0 4 19 1 0 0 0 0 4 56 1 0 0 0 0 5 25 2 0 0 0 0 6 30 1 0 0 0 0 7 32 2 0 0 0 0 8 61 1 0 0 0 0 9 62 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 26 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 24 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 29 2 0 0 0 0 25 30 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 31 2 0 0 0 0 28 55 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 M END > 26604450 > 0.8 > 1 13 7 11 6 4 8 12 9 5 2 10 3 > 29 1 1.51 10 -0.7 14 0.34 15 0.34 19 0.28 2 -0.34 20 0.28 23 0.14 24 -0.28 25 0.45 28 -0.29 29 -0.14 3 -0.68 30 0.34 31 -0.14 32 0.54 4 -0.68 5 -0.57 54 0.4 55 0.15 56 0.4 57 0.15 6 -0.55 60 0.15 61 0.5 62 0.5 7 -0.57 8 -0.77 9 -0.77 > 5.4 > 14 1 10 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 5 11 12 15 16 18 rings 6 11 12 13 14 17 19 rings 6 13 14 20 21 23 24 rings 6 20 24 28 29 31 32 rings > 32 > 8 > 0 > 0 > 0 > 0 > 1 > 6 > 0195F3A200000001 > 70.758 > 71.288 > 10165383 225 18341898506788386222 10674148 151 16988850475910768432 11578080 2 18121501250361022501 11963148 33 18187640328042058267 12166972 35 15410894071756422370 12236239 1 15410890777711515361 12403259 415 18272077288862317144 12516196 113 18040436590465085649 12730499 353 18343865498298722622 12788726 201 17458341901689258273 13224815 77 18341884174392842124 13383665 225 18116731628854178509 13533116 47 18340484465414723482 13782708 43 18339080363565222839 14114211 68 18339659884198603414 14617045 38 18413389843394828906 14840074 17 18341607122995148175 14856354 85 14476959004905671613 14955137 171 18342740758164996793 15119646 104 13479127991129618729 15142383 8 14189576334532573882 15183329 4 15698286607305082987 15301273 46 18412546496918265073 15840311 113 17560798862332191345 15849732 13 18413389856538135629 17492 89 17898563177433144706 18186145 218 17845919780803025496 18335252 98 17894352176478275379 18608769 82 18411981394505986862 20105231 36 17489317403248774623 20157964 124 13045944603468365776 20511986 3 14490464318281018585 21033648 29 18270102562032127880 21267235 1 17275110522086538912 21521721 280 18272934950918163010 221357 26 17561082497392355416 22224240 67 18411417336529851803 23559900 14 18270960249609779841 249057 3 13398628359898923456 2838139 119 12679463063194991963 3009799 131 11025794301679859893 335352 9 17275103946897881684 34797466 226 18041005046634918868 350125 39 18202001031967670421 3633792 109 14635136903033639377 4093350 32 15554446332218843024 4325135 7 17530966890791819756 4340502 62 18408885131276353579 4461854 278 18057617653978263431 5104073 3 18264197011579199904 54039377 194 18058735672709197606 58260988 393 17240476983959630564 59755656 215 18343862199821465239 633830 44 16916488338226012152 70251023 43 12541794259842333480 9962374 69 17750805531674871843 > 608.17 17.01 2.01 1.63 19.94 0.18 0.22 -0.33 1.15 -0.43 -0.24 -0.48 -0.35 0.69 > 1298.766 > 341.9 > 2 5 10 $$$$