60187522 -OEChem-05092413223D 69 74 0 1 0 0 0 0 0999 V2000 7.3299 -2.4855 0.8891 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0096 1.1958 2.4903 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 -3.3481 -0.2532 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2152 -2.1845 -2.3446 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 6.4547 -0.7265 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9265 -1.1680 0.5931 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8006 -1.8487 -0.5131 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8918 2.5363 0.5203 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4437 -0.3082 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5197 -1.3285 1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2268 1.0604 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -0.7422 -1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 -0.2932 1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5725 1.2109 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5642 0.1379 0.9083 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5729 -1.9972 -1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5911 -1.5793 0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2724 2.3654 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7883 3.2641 0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0207 0.1910 2.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5757 -2.2472 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5129 2.8813 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0395 -1.9626 -1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6619 4.6405 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6539 4.2551 -0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9692 -2.0655 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5819 5.1211 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2504 -1.7889 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0077 -2.3675 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2560 -1.5920 -1.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8141 -0.5218 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8380 -2.8915 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3330 -2.1961 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5815 -1.4206 -2.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9656 -0.3573 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9894 -2.7272 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 -1.7226 -1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 7.2899 -0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5532 -1.4601 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5052 -1.1743 2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1982 -2.3608 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2384 -0.8981 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 0.0704 -1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4154 0.5354 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5995 -0.1184 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4296 0.2876 0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 -2.8847 -0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8033 -2.1784 -2.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5369 -1.4860 1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0688 -2.4416 1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8103 2.9244 0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1963 0.4138 3.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 -0.7590 2.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3641 2.2296 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5373 5.2599 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6146 4.6407 -1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2906 1.2088 3.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7960 -2.7384 1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4541 -1.3529 -2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3633 0.3441 -0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4067 -3.8831 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8050 -1.0516 -3.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4042 0.6293 0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4469 -3.5856 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6520 -1.5890 -1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0853 8.3166 -0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2075 7.0449 -1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7171 7.2751 0.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4496 -1.3321 1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 20 1 0 0 0 0 2 57 1 0 0 0 0 3 21 2 0 0 0 0 4 23 2 0 0 0 0 5 27 1 0 0 0 0 5 38 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 51 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 17 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 26 1 0 0 0 0 22 25 2 0 0 0 0 22 54 1 0 0 0 0 23 28 1 0 0 0 0 24 27 2 0 0 0 0 24 55 1 0 0 0 0 25 27 1 0 0 0 0 25 56 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 29 58 1 0 0 0 0 30 34 2 0 0 0 0 30 59 1 0 0 0 0 31 35 1 0 0 0 0 31 60 1 0 0 0 0 32 36 2 0 0 0 0 32 61 1 0 0 0 0 33 37 2 0 0 0 0 34 37 1 0 0 0 0 34 62 1 0 0 0 0 35 39 2 0 0 0 0 35 63 1 0 0 0 0 36 39 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 M END > 60187522 > 1 > 1 37 19 85 41 65 24 63 52 77 62 14 60 49 28 31 67 69 80 20 25 29 72 90 15 38 39 83 16 55 4 7 46 89 50 17 53 40 75 88 23 27 84 71 86 18 2 87 79 59 82 73 81 34 26 44 22 66 21 3 6 58 42 54 13 68 91 70 45 8 32 61 36 56 74 51 30 78 64 12 48 11 33 76 43 47 57 10 5 35 9 > 50 1 -0.19 10 0.3 11 -0.18 14 -0.33 15 0.48 16 0.3 17 0.3 19 -0.15 2 -0.68 20 0.28 21 0.54 22 -0.15 23 0.54 24 -0.15 25 -0.15 26 0.09 27 0.08 28 0.09 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.19 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.28 39 -0.15 4 -0.57 5 -0.36 51 0.27 54 0.15 55 0.15 56 0.15 57 0.4 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 69 0.15 7 -0.66 8 0.03 9 0.18 > 7.6 > 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 1 8 donor 5 8 11 14 18 19 rings 6 18 19 22 24 25 27 rings 6 26 29 30 33 34 37 rings 6 28 31 32 35 36 39 rings 6 6 9 10 11 14 15 rings 6 7 9 12 13 16 17 rings > 39 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396638200000001 > 118.6505 > 66.151 > 10010297 198 17548705531291105223 10411042 1 18409167709848247043 10483366 6 18121234314212657852 10815517 723 18200322000888332081 11297750 10 18271516517053226032 11331351 85 18202282528678142009 11386260 185 18339626941920522325 11421498 54 18188491263973441610 11991303 11 17682955496924595773 12422481 6 17846777412773495135 12539747 167 17681814233814369632 12788726 201 18189611640346217251 13008946 267 18054229001510687233 13590594 115 18410015416729596073 13617811 41 18336551642120694740 13690498 29 18271247110702605886 13785724 45 18411986888043068709 14068700 675 18261401022482300460 14294032 229 18051707546532709392 14675019 173 18410298017140699453 14849402 71 18265905837886179935 14918310 93 17703247182037092996 14955137 171 18337112358300303023 15021287 119 18341899615080437451 15081414 286 18266168607937600469 15198563 99 18267309741988045397 15439362 3 17979642551912916924 15444296 121 18339655477530626075 15664445 248 18195530522229744476 15684973 49 16835153314033450652 15840311 113 17704070733700816571 16087824 20 18193838138323727477 18365409 1 17974859358462651885 19301676 85 16252801863428639734 19302320 297 18269011813034363705 2260408 40 17986948733764667489 23559900 14 18265616666249415083 24180151 214 17313115137564358826 24180151 248 18342462556454506140 24771293 8 17985814055451190954 24771750 20 17466797403530782460 3103668 31 18263081007889495477 3552219 110 18041009405531060230 4144715 1 18189904291808936211 4394409 98 17394188941979003620 4516262 110 17761487398602111293 58260988 393 18338234856915184278 6058803 2 17698438064422866295 6679774 75 16461064780761554627 6700243 42 17913237298614365534 > 756.91 15.79 7.73 1.63 9.56 21.47 -0.07 -23.9 -0.88 -0.75 2.24 -1.13 -0.67 1.23 > 1673.541 > 407.2 > 2 5 10 $$$$