7562609 -OEChem-04232415083D 40 43 0 1 0 0 0 0 0999 V2000 0.0146 2.4454 -1.4932 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2701 -1.4680 -0.4118 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1614 -0.5676 -0.0516 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1368 1.9603 -0.7967 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0889 -0.0418 -0.7856 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3581 0.3026 -0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0846 0.8617 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8058 1.6823 -1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5095 -0.2268 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0095 1.0254 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5713 -2.3292 -1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 -1.7985 0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3082 1.1066 -0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 1.4283 1.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 -3.6679 -1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2837 -3.1235 1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2280 1.9406 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6757 2.2624 1.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3829 -1.1612 0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3540 1.3500 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6006 -4.0647 0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9116 2.5185 1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7291 -0.8445 0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2137 0.4096 0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 0.0427 -1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6727 -1.9634 -2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8696 -1.0435 1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5649 0.6595 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8005 1.2540 1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 2.8704 -1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9936 -4.3919 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1654 -3.4206 2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1905 2.1396 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4291 2.7138 2.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0195 -2.1432 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7391 2.3251 -0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -5.1074 0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6276 3.1680 1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3996 -1.5769 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2611 0.6534 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 5 1 0 0 0 0 2 11 2 0 0 0 0 2 12 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 9 10 1 0 0 0 0 9 19 2 0 0 0 0 10 20 2 0 0 0 0 11 15 1 0 0 0 0 11 26 1 0 0 0 0 12 16 2 0 0 0 0 12 27 1 0 0 0 0 13 17 1 0 0 0 0 13 28 1 0 0 0 0 14 18 2 0 0 0 0 14 29 1 0 0 0 0 15 21 2 0 0 0 0 15 31 1 0 0 0 0 16 21 1 0 0 0 0 16 32 1 0 0 0 0 17 22 2 0 0 0 0 17 33 1 0 0 0 0 18 22 1 0 0 0 0 18 34 1 0 0 0 0 19 23 1 0 0 0 0 19 35 1 0 0 0 0 20 24 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M CHG 1 2 1 M END > 7562609 > 0.6 > 1 9 8 11 4 7 10 12 2 6 3 5 > 39 1 -0.57 10 0.12 11 0.21 12 0.21 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.21 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.63 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 5 0.69 6 0.39 7 -0.14 8 0.63 9 0.18 > 3 > 7 1 1 acceptor 1 3 acceptor 1 4 donor 6 2 11 12 15 16 21 rings 6 3 4 6 8 9 10 rings 6 7 13 14 17 18 22 rings 6 9 10 19 20 23 24 rings > 24 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 0073657100000001 > 80.3097 > 35.554 > 10074138 170 17762030530980102778 10165383 225 18270124633747787960 10366900 7 18342734157011149065 10906281 52 17822871878128167933 1100329 8 17328293062077976327 11578080 2 16662320681567710606 12788726 201 16682032537073145722 12839892 36 18262796414380821171 13140716 1 18410285947829202930 13149001 5 17469016892231120604 13533116 47 18342177705722664921 13540713 4 18115024075012252357 13681431 1 17983004549617723230 13757389 114 17976834395242383244 13878862 14 18124018041515699309 14178342 30 18264211477503922835 14223421 5 18336263436222868693 14787075 74 17700129099930567673 14790565 3 18118415161344696844 14863182 85 18188788243734020719 15338160 23 17189518202316144696 15420108 30 18270950340761979603 15475509 84 17767979640416594049 15927050 60 18269554004915210974 18681886 176 17970080039462777108 19591789 44 18410571812436303534 19784866 170 18334296495851986141 20028762 73 17980769556090844823 20567600 347 18335984254674447746 20775438 99 17683761534074956991 21033648 29 18128250297297592960 21120745 212 17263863390641051286 21731228 192 18268701899912900184 21796203 349 17908451085444179955 22182313 1 17968935280707471733 22224240 67 18268989959048374697 22956985 138 18041550326866921354 23419403 2 17170644750032946246 23559900 14 18187650137582643037 2748010 2 18115866309218705245 31174 14 18268425737699997351 350125 39 18408323272634625636 3729539 64 18199771193091910174 427121 178 18340490079221185624 458136 41 18413109467776765220 495365 180 18200295633799056957 5104073 3 18336838481579558905 5265222 85 18193006022764026492 58807428 26 18338506555944383728 5895379 119 16340625539506272737 59755656 215 18336268959677321110 59755656 520 18268984470459926484 633830 44 17917146212216476372 6442390 28 18268148832642342464 7288768 16 17341789464066097944 7364860 26 18341049597390502126 7808743 9 17834393802241747680 81228 2 17474645722198554966 > 473.1 8.11 4.29 1.36 8.8 4.51 0.11 -4.56 2.2 -4.64 0.14 -0.69 -0.14 1.45 > 1056.844 > 247.9 > 2 5 10 $$$$