60190455 -OEChem-04262408093D 77 81 0 1 0 0 0 0 0999 V2000 -5.2682 0.5377 0.8543 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9703 4.0501 0.0904 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9173 -6.1655 -0.8296 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8864 -0.1565 0.6785 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9114 1.9515 0.4398 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1257 -1.4888 -0.1828 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1405 5.0108 -1.0038 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0516 0.2718 0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8215 -0.1523 2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8252 0.7176 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8541 1.5370 1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0910 -0.7726 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1746 -0.8001 1.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.1383 -0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 -0.3907 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0050 0.9783 0.2295 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1613 -0.8302 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1398 0.0900 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0281 -2.1857 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3194 -2.5965 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4421 1.3355 0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4322 -0.6604 -0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0590 1.0950 1.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8595 3.2247 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4598 2.2461 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4484 0.2534 -1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7396 1.4946 -0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0254 -3.1800 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6503 -3.9181 -0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9651 3.5784 -1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 -4.5069 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6346 -4.8712 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9418 5.3679 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7721 5.5455 -2.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2717 -6.4719 -1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2512 -0.8069 2.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 0.7443 2.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1663 1.7506 -0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2377 0.7344 -1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3495 1.3208 2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 2.3713 1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0593 -1.8710 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7814 -0.7173 2.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6159 0.3109 -1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7941 -1.1483 -0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4632 1.1455 -0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0120 -1.7632 -0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6246 -1.1201 1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7069 0.4219 -1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1084 -1.4854 -0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5293 1.9150 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 1.0376 1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8787 -1.0794 0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2077 -1.5057 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2524 2.1453 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7615 0.5763 2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6981 3.0903 0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0190 2.6659 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0654 0.5572 -2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3787 -0.2980 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4182 2.1584 -1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2554 1.1995 0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0064 -2.9495 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6801 -4.1303 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9125 3.0744 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6117 3.2716 -2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4562 -5.2514 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9261 0.6268 1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0236 6.4573 0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9549 4.9517 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4704 5.0195 1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7653 5.1146 -2.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8723 6.6346 -2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1498 5.3414 -3.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3169 -7.5444 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5949 -5.9501 -2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9423 -6.2887 -0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 68 1 0 0 0 0 2 24 2 0 0 0 0 3 32 1 0 0 0 0 3 35 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 5 24 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 6 50 1 0 0 0 0 7 30 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 14 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 16 23 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 49 1 0 0 0 0 19 20 2 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 21 25 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 26 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 30 1 0 0 0 0 25 27 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 31 2 0 0 0 0 28 63 1 0 0 0 0 29 32 2 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 32 1 0 0 0 0 31 67 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 M END > 60190455 > 1 > 1 36 74 68 56 82 14 35 81 19 45 83 31 2 55 61 78 47 70 59 20 34 29 16 50 23 58 4 8 73 77 63 54 27 69 30 53 48 9 66 79 51 32 60 80 24 5 43 72 64 65 76 15 38 37 10 44 42 49 3 52 75 6 33 28 12 7 26 17 39 25 46 62 22 13 21 18 40 67 41 71 57 11 > 31 1 -0.68 11 0.3 12 -0.18 13 0.27 14 0.27 15 -0.33 16 0.48 17 0.27 2 -0.57 20 -0.15 23 0.28 24 0.57 28 -0.15 29 -0.15 3 -0.36 30 0.33 31 -0.15 32 0.08 33 0.27 34 0.27 35 0.28 4 -0.81 5 -0.66 50 0.27 6 0.03 63 0.15 64 0.15 67 0.15 68 0.4 7 -0.81 8 0.18 > 9.8 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 6 donor 1 7 cation 5 6 12 15 19 20 rings 6 18 21 22 25 26 27 rings 6 19 20 28 29 31 32 rings 6 4 8 9 10 13 14 rings 6 5 8 11 12 15 16 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03966EF700000001 > 88.9115 > 66.146 > 10165383 225 18200886076012207569 10290309 65 18267870488638852968 10411042 1 17765153156403519942 10940486 97 18124601044312060303 11062273 19 17546442280529813591 11093857 51 17834648536488011288 11297010 23 17688297993832730492 11386260 185 16246290559990251941 12788726 201 18261663865727682018 13540713 4 17467933874185473105 13757389 114 18412269466789535783 13782708 43 17559965501448972838 13911987 19 18336248069346829357 14068700 686 18265056826010123057 14114206 34 18195785574383118422 14415360 78 18201436935343417481 14790565 3 18198069083649452714 15198563 99 18267302225800526030 15230672 131 18265902355222390118 15250474 111 18408876357455110426 15297060 5 18197219135819581256 15361156 5 18116167739141363772 15400415 2 18267586802107756860 15439362 3 17328582821761816437 15463212 79 18334012796346051730 15575132 122 18261675869971629609 15876981 60 18191310579363806110 15878777 1 9685768259029187330 16087824 20 18410292545795787739 19309040 13 17837484151459930437 19958102 18 18340773646111058166 20101258 96 18120099634622009210 21033648 29 18341321190033145792 21133410 127 17465389612542284812 21716022 299 17400930090111031911 23191077 185 18261386737964412344 23559900 14 18130787910700510272 23576562 1 17831566941062382535 24771750 20 17906176152814480895 255183 313 18198368271546481211 255183 451 17622159495978788271 3418910 222 17758686929395846916 3610482 184 17968959599081326918 376196 1 17826793633665943433 44249763 50 18341324579178761552 5265222 85 18412547583038614976 6058803 2 18042384903848305530 6673363 416 17905904909600655676 6898599 12 18408041797663579900 70251023 43 17474389557269714283 > 682.75 13.59 9.19 1.39 36.4 4.24 -0.11 -8.9 3.89 -19.63 5.59 -0.37 -0.72 0.06 > 1448.79 > 379.7 > 2 5 10 $$$$