10573335 -OEChem-03282406183D 54 56 0 1 0 0 0 0 0999 V2000 0.7170 -1.9907 -1.4008 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4381 -2.1500 -1.1660 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7442 -0.7806 0.8495 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2174 -1.7536 0.1179 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4803 0.1679 -1.7558 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2153 4.6683 -0.4923 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2263 2.3420 -0.5628 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7520 2.1101 0.4812 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1294 2.2375 1.8895 C 2 0 0 0 0 0 0 0 0 0 0 0 0.4891 0.9874 2.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 0.8348 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2694 0.1399 1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5968 -0.5651 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8864 -0.4596 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3363 -1.3303 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 0.0564 1.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7560 0.9859 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5336 -1.6178 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 -1.4058 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3876 -0.7151 0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7385 -0.0444 -0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6224 3.6063 -0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9489 -1.8756 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9293 -1.2483 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6663 3.5611 -2.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5627 -1.2804 -2.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6709 -3.5155 -0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4996 0.1990 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9205 -1.1638 1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4409 2.9650 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6339 3.0273 1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 2.5942 2.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1276 1.2965 3.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2964 0.3724 2.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6561 1.5422 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1926 0.5978 2.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1016 1.9923 -0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9558 -2.5135 0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2103 -2.7603 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3277 2.9258 -2.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 3.1626 -1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8437 4.5694 -2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5371 -0.9887 -3.0303 H 2 0 0 0 0 0 0 0 0 0 0 0 0.0724 -1.9425 -3.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0638 -0.3943 -2.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7236 -4.0537 -0.7244 H 2 0 0 0 0 0 0 0 0 0 0 0 4.2450 -3.9745 -1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2501 -3.5911 0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2569 1.2043 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3094 0.1279 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5613 0.0099 0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9335 -1.5773 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4510 -1.3966 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0025 -0.0783 1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 26 1 0 0 0 0 2 19 1 0 0 0 0 2 27 1 0 0 0 0 3 20 1 0 0 0 0 3 28 1 0 0 0 0 4 24 1 0 0 0 0 4 29 1 0 0 0 0 5 21 2 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 23 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 M ISO 3 9 14 43 3 46 3 M END > 10573335 > 0.8 > 1 42 28 4 67 64 71 52 37 11 69 22 62 44 40 70 3 55 13 32 66 33 63 15 18 61 45 47 9 57 65 23 72 5 68 8 26 51 36 34 59 27 16 35 58 19 46 50 2 17 49 56 7 20 29 10 14 48 12 38 30 60 54 25 53 21 6 31 39 24 41 43 > 33 1 -0.36 10 0.14 11 -0.14 12 -0.14 13 0.03 14 -0.03 15 0.08 16 -0.15 17 -0.14 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.54 22 0.57 23 -0.15 24 0.09 25 0.06 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.36 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 5 -0.57 6 -0.57 7 -0.73 8 0.44 > 6.6 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 12 13 15 16 19 20 rings 7 11 14 17 18 21 23 24 rings 7 8 9 10 11 12 13 14 rings > 29 > 0 > 1 > 0 > 0 > 3 > 1 > 2 > 00A1561700000001 > 134.9107 > 50.78 > 11421498 54 16515955965989980337 11488393 25 17899434248165924673 12236239 1 16443338758777042683 12403259 226 18198622125488413602 13134695 92 17988919002978070219 13140716 1 17415538056138903962 133893 2 17971215809061949505 13544653 18 18059851736269928587 140371 6 18411146860953693947 14955137 171 18200315566304272248 15664445 248 18261112984811372506 16114785 44 15086562048368440880 17357779 13 18272075076927337721 1813 80 18409174294207120313 20600515 1 18340499905974652371 21033648 29 18059555997991645739 21285901 2 18198890431799450374 21703447 108 18266452106335161482 23419403 2 18199728341406995697 23557571 272 18264476300597047252 23559900 14 18263351650868416891 3298306 158 17756436211402263180 38695281 34 17834114530282183296 46194498 28 18188207731917730319 5104073 3 17845088459523300074 6669772 16 17832149698761446436 7495541 125 18041565848857032011 81228 2 18052561896963197739 > 556.61 8.83 4.08 1.99 5.11 4.25 0.17 -6.76 -0.47 -2.24 2 -0.49 0.54 0.66 > 1188.802 > 305.8 > 2 5 10 $$$$