70458138 -OEChem-04252409163D 62 64 0 1 0 0 0 0 0999 V2000 -1.1053 3.7351 1.1490 S 0 0 2 0 0 0 0 0 0 0 0 0 -4.2325 -2.2102 1.9137 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 4.1159 2.6010 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4196 1.0092 -2.9214 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7733 -2.7824 -0.3707 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0848 -1.1177 -0.1588 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3689 2.3914 -1.3274 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1847 -2.2460 0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9565 -3.0447 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9600 -0.9369 0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7586 -1.7624 -1.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0129 -4.0034 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4600 -3.7010 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 -2.8424 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1439 -0.2055 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6327 -2.5536 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4762 0.5599 -1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8677 -0.0621 1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6867 -1.7674 0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5324 1.4688 -1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9237 0.8469 1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0550 -0.4158 0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2561 1.6121 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9983 0.3686 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5225 0.0635 2.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4096 1.6323 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8774 2.1116 1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9338 1.3271 2.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 2.0482 -2.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5818 3.2138 0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6162 3.1468 -3.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3138 -2.0328 1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8077 -2.9716 1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5991 -3.8001 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 -3.4380 -2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2963 -0.1528 0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2965 -0.6124 1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6725 -2.0293 -1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1760 -1.0754 -2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4447 -4.6802 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0522 -4.5596 -1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9905 -4.6559 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4864 -3.2295 1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6536 -1.9094 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2258 -3.3766 -1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1587 -3.5025 -0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1968 -2.0316 -1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 0.4851 -2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6339 -0.6593 1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7893 2.0673 -2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4894 0.9565 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0784 2.3198 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4461 -0.0349 -1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5516 -0.5371 3.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5201 1.6697 3.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9322 3.3060 -1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 4.0860 0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6107 2.8146 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9226 2.4563 1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5456 3.3590 -3.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1491 4.0511 -3.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9805 2.8357 -4.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 27 1 0 0 0 0 1 30 1 0 0 0 0 2 19 2 0 0 0 0 4 29 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 7 26 1 0 0 0 0 7 29 1 0 0 0 0 7 56 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 1 0 0 0 0 17 48 1 0 0 0 0 18 21 2 0 0 0 0 18 49 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 52 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 25 28 2 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 55 1 0 0 0 0 29 31 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 M END > 70458138 > 1.4 > 4 29 38 26 31 20 35 52 30 25 11 43 55 24 56 48 51 42 53 47 2 33 34 28 41 46 21 10 58 59 54 45 39 3 16 50 14 32 22 9 27 15 44 36 6 1 37 49 13 5 40 12 8 23 18 57 19 7 17 > 38 1 0.24 10 0.37 11 0.37 12 0.27 15 0.1 16 0.06 17 -0.15 18 -0.15 19 0.42 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 0.12 27 0.06 28 -0.15 29 0.57 3 -0.5 30 0.19 31 0.06 4 -0.57 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.37 6 -0.84 7 -0.55 8 0.27 9 0.27 > 11.2 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 7 donor 6 15 17 18 20 21 23 rings 6 22 24 25 26 27 28 rings 6 5 6 8 9 10 11 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 04331B1A00000004 > 90.2426 > 45.674 > 10032420 55 18044072743620718547 10670039 82 18265634215775599438 10673678 19 17175725464759110069 10675989 125 17398366651534006892 10842077 115 18193552277440771412 11434127 23 18202287992076879580 11595378 159 18187642548581672586 12156800 1 17687131669588078619 13627167 48 17970929953856472828 13761468 95 18338248076407205670 13911987 19 18411698803096281292 13947920 24 18337943579978734311 14415361 192 18042105713081844585 14468879 13 17751076904091553503 14840074 17 18044113442756980847 17899979 19 18116718615567020543 19315092 285 14710062173378037762 20764821 26 18054521476013777640 21095088 737 18271231712822583511 21716022 299 15687565574630166791 22907989 373 18270954636203581075 238 59 17544463160132320191 25019877 29 16700073749164314615 460360 51 18260823753440944166 463206 1 18051705626291834512 469060 322 17969237766273920795 > 609.26 10.89 5.64 2.64 18.76 0.35 1.6 -2.48 0.57 -3.99 0.15 -3.06 -2.83 1.78 > 1255.866 > 350.3 > 2 5 10 $$$$