68353013 -OEChem-04262419333D 43 45 0 1 0 0 0 0 0999 V2000 2.6427 -1.6905 -0.3921 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6616 0.0821 0.3393 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1491 2.4058 0.1072 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6014 -0.0131 0.2316 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7434 0.7851 0.3244 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3826 -0.5990 -0.6882 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7179 -1.1234 -0.1238 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5163 0.3571 -1.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5492 -2.0414 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2970 0.0218 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4854 -0.1284 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5405 1.1879 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6623 -1.2194 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1493 1.1128 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2711 -1.2945 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9241 -0.2066 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2023 -0.9722 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0539 0.3614 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4661 -1.5473 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2130 1.1449 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5968 -0.7501 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4742 0.5787 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3036 3.5483 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8319 -1.4796 -1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2157 -1.7005 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1601 -0.0635 -2.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5361 0.5584 -2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9176 1.3286 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1092 -1.5126 1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5140 -2.4504 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8966 -2.8856 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4797 -0.3766 0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8453 0.5190 -0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2333 -2.1364 0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4802 1.9913 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1603 -2.2881 0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5694 -2.5841 -0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1287 2.1841 0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5845 -1.1758 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3650 1.1835 0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9545 4.4286 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7475 3.5424 -0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6493 3.6603 0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 3 12 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 16 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 68353013 > 0.8 > 7 45 34 52 43 50 38 44 37 33 22 31 48 1 41 10 19 24 32 14 15 42 47 25 40 5 11 35 49 23 28 3 20 51 29 27 46 8 36 17 18 9 26 16 13 30 6 39 21 2 12 4 > 30 1 -0.08 10 0.08 11 0.05 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 0.33 17 0.04 18 0.23 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.28 3 -0.36 32 0.36 33 0.36 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.99 40 0.15 5 -0.57 6 0.28 7 0.27 > 5 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 5 1 5 16 17 18 rings 6 10 11 12 13 14 15 rings 6 17 18 19 20 21 22 rings > 23 > 1 > 1 > 0 > 0 > 0 > 1 > 1 > 0412FBF500000007 > 70.7537 > 40.672 > 10 15 18339071697191164368 10050765 1 18122627149871842578 10670039 82 18262534611066769156 11089746 13 14779547898402739382 11405975 8 8069730906783851844 11524674 6 15769774667331540807 11963148 33 18411131467913581870 12107183 9 17543063490646605338 12166972 35 17676210199146296140 12403259 415 17846487124334034712 12516196 113 18412262865345583057 12788726 201 18335976485036138745 12916748 109 18410293601819165770 13073987 5 18339920412529744106 13288520 33 18413108364407799119 13533116 47 17676478407538923730 13862211 1 18412544344796927287 1420 363 18411704296063910594 14840074 17 17917709123609605511 14856354 85 15626223546090357077 15142383 8 12823301174056084202 15196674 1 18340769235316515368 16087824 20 18265615374314143373 17492 89 18197216941165015782 18335252 98 18335708290288633162 19489759 90 16732980929676169495 200 152 17846778498935945186 20645477 70 17775008934807484654 21150785 3 17240489121811223206 21236236 1 18271246028249566681 21267235 1 18341620304582250694 21623969 137 18272941539293201615 21792961 116 18187075119214335327 220451 1 16272210794978981990 221357 26 18343864403503782528 2297311 6 18411706478049526932 23198884 109 15357695284294638959 23352939 185 18131072653293291264 23402539 116 18342174453794157269 23522609 53 17773060698027672608 23559900 14 18339354275025092304 23569914 152 17188104818398246295 283562 15 18337391539680043041 3004659 81 18040715896135054796 335352 9 18410008845946318621 350125 39 18343584031901267328 3545911 37 18408322203040140846 4073 2 18260554458332037474 4214541 1 18340207384938213776 4325135 7 17775567537467693822 4463277 17 18413671309850001401 5104073 3 18271241604596399474 5283173 99 18114453470899751437 542803 24 13758354475372894842 59755656 215 18335139782489495906 59755656 520 17095518530378872835 7495541 125 17418367009203978850 9709674 26 18269845229092851278 > 455.48 16.66 2.32 0.89 3.9 1.8 -0.25 -5.25 -0.66 -1.19 0.17 -0.99 -0.1 1.1 > 968.473 > 256.8 > 2 5 10 $$$$