179340 -OEChem-03282417463D 61 64 0 1 0 0 0 0 0999 V2000 -0.3633 5.0370 -0.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3454 -0.6958 -1.5808 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7866 2.2522 -0.4259 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.9247 -0.3915 0.3434 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3011 3.6038 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4311 2.2233 -1.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3630 4.4853 -1.0028 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7259 3.5575 -2.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7492 1.2194 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1810 -0.1831 -0.3435 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1748 -1.2669 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2773 -0.6391 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5448 -0.8327 0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9862 -0.3278 1.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0777 -1.0348 1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1547 -2.4625 -0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1759 0.5112 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5471 -1.8056 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9920 -2.0324 1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0691 -3.4601 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9876 -3.2451 0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8714 0.6128 2.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5139 -1.3137 -0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0254 1.5691 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4514 -3.1436 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4473 1.8386 2.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4298 -2.2034 -1.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6015 2.7948 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3675 -4.0332 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 2.9294 1.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3566 -3.5632 -1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3237 3.7068 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2942 3.8470 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7617 1.4120 -2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3215 2.1798 -2.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8994 5.3101 -1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 3.4662 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8835 3.9305 -3.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9983 1.3902 0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6840 1.3497 -0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0191 -0.2785 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8115 5.6043 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2392 -1.3004 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8861 0.1507 2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9390 -1.3498 2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1442 0.2418 2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1258 -0.1227 1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4414 -2.6403 -1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7060 -1.8673 2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0651 -4.4047 -0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6990 -4.0223 0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9816 -0.2321 2.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5905 -0.2691 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5057 1.4940 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6825 -3.5192 0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0015 1.9433 3.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1970 -1.8387 -2.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 3.6430 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3097 -5.0921 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7624 3.8833 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0689 -4.2561 -1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 42 1 0 0 0 0 2 12 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 8 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 18 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 14 46 1 0 0 0 0 15 19 1 0 0 0 0 15 47 1 0 0 0 0 16 20 2 0 0 0 0 16 48 1 0 0 0 0 17 22 2 0 0 0 0 17 24 1 0 0 0 0 18 23 2 0 0 0 0 18 25 1 0 0 0 0 19 21 2 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 22 26 1 0 0 0 0 22 52 1 0 0 0 0 23 27 1 0 0 0 0 23 53 1 0 0 0 0 24 28 2 0 0 0 0 24 54 1 0 0 0 0 25 29 2 0 0 0 0 25 55 1 0 0 0 0 26 30 2 0 0 0 0 26 56 1 0 0 0 0 27 31 2 0 0 0 0 27 57 1 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 29 31 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > 179340 > 1 > 1 48 30 65 46 78 33 59 43 14 29 67 68 41 12 79 45 70 69 51 75 27 36 24 72 73 52 58 64 44 77 25 53 6 18 38 23 63 42 21 39 31 49 15 22 11 34 55 66 54 26 17 50 80 76 28 56 60 40 7 20 61 2 62 35 57 16 32 10 19 47 37 74 13 4 71 8 3 9 5 > 46 1 -0.68 10 0.44 11 -0.14 12 0.57 13 0.35 14 0.3 15 -0.15 16 -0.15 17 -0.14 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 -0.15 31 -0.15 4 -0.66 42 0.4 47 0.15 48 0.15 49 0.15 5 0.27 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.27 60 0.15 61 0.15 7 0.28 9 0.27 > 9 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 cation 5 3 5 6 7 8 rings 6 11 15 16 19 20 21 rings 6 17 22 24 26 28 30 rings 6 18 23 25 27 29 31 rings > 31 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0002BC8C00000001 > 99.9278 > 40.597 > 10165383 225 17471863497929553421 10369192 42 17701248381620199672 11578080 2 18268991991069078488 12160290 23 17678446481680892789 12403259 226 18411706452153382390 12788726 201 18041847177926420899 12988421 55 17055797664129922024 13149001 5 17981311305853129480 13583140 156 18200302222126207342 1361 2 17834398199743945873 13690498 29 18266758899642890014 140371 6 18120096341041540819 14251757 5 17905895777502242254 14863182 85 18048322433497857062 14955137 171 17904490945112863865 15297060 5 17408260508427115712 15420108 30 17112970223711028464 15664445 248 18050583016393159637 15775530 1 18340190904594544768 16728300 4 17610294494826648008 1813 80 18189054364608810347 18393751 57 17694485336820527776 19319366 153 17027979705881819747 1979834 28 18123470737541555307 20028762 73 17622725744450820551 20101258 96 18264508220772944067 20642791 268 18125730230190280609 20739085 24 18121493828319385448 20775438 99 17906689779737931189 21049683 271 18269009707867112478 229495 10 18059839697265367445 23559900 14 18412259515202968627 25019877 29 17555733562523533804 2818148 4 18267047005895825396 4409770 3 17690293607589922450 469060 322 17695028456524626047 57527306 92 15768103529668752208 57527585 103 18118381991507091197 613672 6 18262507221738743731 621550 34 18270110357001546680 6287921 2 18340209716340285072 6442390 28 17768246070169780386 70251023 43 18336839635976708459 7399639 24 18269823367497947968 > 616.26 9.06 6.71 1.82 3.81 3.91 -0.33 -9.96 -1.69 -0.29 2.27 -1.04 0.86 3.91 > 1329.77 > 338.8 > 2 5 10 $$$$