69996769 -OEChem-05062422023D 45 48 0 1 0 0 0 0 0999 V2000 4.0025 1.6501 -0.3478 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6239 2.5609 0.5077 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4346 -2.1452 -0.2614 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6494 0.3406 -0.1626 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4680 -0.4558 -2.0819 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5589 -0.9260 -1.0858 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2609 -1.6739 0.8638 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0781 0.1650 -0.1157 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5463 -0.3723 1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0817 -0.8625 -1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5698 -1.3703 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0328 1.5426 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5526 1.5689 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1975 2.4458 0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0871 0.7168 -0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5871 2.4708 0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 0.7416 -0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 1.6187 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4198 -0.0304 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0866 -0.8808 -0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0571 -0.4855 1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3905 -2.1865 -0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 -1.7911 1.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0279 -2.6414 0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0251 -0.9649 -2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3690 -2.3822 1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5562 1.1276 -0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2198 0.3314 1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7009 -0.5741 1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4443 0.1481 -1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4322 -1.5295 -2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1794 -0.6239 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1714 -2.2771 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4678 -2.2677 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0898 -0.4839 -0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2828 3.1138 1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4621 0.0417 -1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1553 3.1597 1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9529 0.0775 -1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5437 0.1579 2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9093 -2.8608 -1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0803 -2.1451 2.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2647 -3.6579 1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9526 -1.0892 -2.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2565 0.4866 -2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 12 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 34 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 35 1 0 0 0 0 5 20 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 2 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 69996769 > 0.8 > 7 3 8 19 39 25 23 1 24 11 22 14 15 18 9 37 43 13 12 16 5 6 17 34 36 42 40 4 44 41 20 27 21 10 28 2 26 35 38 30 32 29 31 33 > 33 1 -0.2 12 0.54 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.1 19 0.1 2 -0.57 20 0.1 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.9 34 0.36 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 5 -0.9 6 0.27 7 0.27 8 0.3 > 6 > 9 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 5 cation 1 5 donor 6 13 14 15 16 17 18 rings 6 19 20 21 22 23 24 rings 7 3 6 7 8 9 10 11 rings > 24 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 042C10E100000007 > 75.9752 > 45.672 > 10 15 12175618503748776231 10074138 170 17272017458349761497 10319926 262 16845303700327539897 10622 236 17679852718456480010 117089 54 18126856984696603494 11763715 3 18189920650812476196 11796584 16 18335134267687697149 11991303 11 17680704822778016341 12107183 9 18200890491455339953 12422481 6 17131836451742177197 12596602 18 17203610401945247138 12760667 363 18342175570770445285 13533116 47 18410574024001576152 13782708 43 18334565885270676847 13911852 28 18341327803902258286 13914758 101 18272645737275522309 13955234 65 18054224603089421792 1420 369 18412544314352062352 14251740 57 18343299246026588570 14251764 30 18130227047906437682 14347332 77 18335136471211862797 14528608 73 11458422453138184525 14848178 5 18334286552828304474 14931854 50 17968385563516913170 15001296 14 18262230148517910275 15163728 17 8646483072244249976 15183329 4 16153421740546613727 15348495 7 13758073021380293799 16760501 71 10663815308640385099 17134984 74 17676489488306516810 17349148 13 18411426093915277758 17492 89 18268993094859426956 17857418 61 18411134744872011595 18222031 100 18272368672344111540 18393751 57 10591774212210144845 193927 3 18409450280025793832 1979834 28 16917075455517219182 20028762 73 18202280307842849414 20567600 234 12391509819502053689 20691028 202 8285937782522767359 21033648 29 14548748274650367129 21279426 13 18261101964146882253 21315764 119 17458619004684180479 21641784 216 13479400639959359287 21703447 108 18338789113274926592 21774942 28 13695858217602736246 21968339 14 15430325750367123062 22061861 79 17749103400757428511 23522609 53 18050604864797868260 23559900 14 18261386806436384429 25122255 55 18408603656378426335 25269216 80 14852182779422366523 2748736 6 8862941649934745611 2838139 119 9367352509055094803 2916195 48 11167947965686558461 3004659 81 18333169479037044116 3089732 80 18408887347273736939 314194 84 18340486767611431257 33382 64 18333452057767751672 351380 3 18410577283807900718 397830 11 12535340259841596069 439807 62 18186520986306741059 44062 13 18263077717306132485 44317340 157 11963667781634672929 46194498 28 14998007703293751056 465052 167 18343587343558026774 5085150 59 17561360665739958215 5104073 3 18060138721595163968 543368 44 10881402041485892391 59682541 52 15357960253611882755 7808743 9 9151168745079434013 7970288 3 18193835934604448090 960060 61 16950282888862194950 > 476.95 17.09 2.97 1.39 10.33 0.24 0.08 -14.29 1.6 -1.78 -0.79 -0.94 -0.39 -0.82 > 1026.788 > 264.9 > 2 5 10 $$$$