7694069 -OEChem-04242401233D 43 47 0 0 0 0 0 0 0999 V2000 4.9256 1.7829 -0.5139 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8289 -0.0287 -1.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1696 2.3402 0.5943 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5779 0.6680 -0.1957 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1876 -0.6306 0.4764 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4080 1.9152 0.0841 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2692 -0.3138 -0.3157 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1995 0.9300 1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4825 1.0009 -1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6639 1.1859 0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6011 1.7915 -0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4988 -0.1225 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9312 0.1294 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3051 0.1742 -0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1149 -1.9680 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9572 -0.7311 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4736 -2.0573 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0813 1.5577 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8458 3.2993 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3975 0.9762 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3472 3.3314 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -3.0960 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0356 -3.3274 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 -4.3457 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 -4.4617 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7217 1.8185 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0650 0.0875 1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8508 0.0607 -1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 1.5623 -2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1508 1.8391 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2127 0.2369 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5476 1.7177 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3239 2.8504 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0088 -0.8790 1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3908 0.7670 1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3133 3.9023 0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 3.6846 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8146 4.2081 -0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5903 3.3089 1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 -3.0215 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0856 -3.4336 -0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7393 -5.2408 0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -5.4447 -0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 14 2 0 0 0 0 3 18 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 16 1 0 0 0 0 7 20 2 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 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 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 15 17 1 0 0 0 0 15 22 2 0 0 0 0 16 17 1 0 0 0 0 17 23 2 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 7694069 > 0.8 > 1 4 10 5 8 2 6 9 3 7 > 26 1 -0.37 12 0.32 13 -0.24 14 0.57 15 -0.15 16 0.12 18 0.71 19 0.3 2 -0.57 20 0.65 21 0.23 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.57 4 -0.66 40 0.15 41 0.15 42 0.15 43 0.15 5 0.05 6 -0.42 7 -0.57 8 0.3 9 0.3 > 4.6 > 8 1 2 acceptor 1 3 acceptor 1 5 cation 5 1 6 19 20 21 rings 5 4 8 9 10 11 rings 5 5 13 15 16 17 rings 6 15 17 22 23 24 25 rings 6 6 7 13 16 18 20 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 007566F500000001 > 50.607 > 40.891 > 10165383 225 18261684730694610716 10411042 1 17690282607894613786 10693767 8 17987237720798259934 1100329 8 18410289195172839778 12107183 9 17478617811445113857 12293681 160 17917716841677003168 12553582 1 17836358255694768415 12643181 29 18338804524677244588 12730499 353 18335992999586233531 12769317 202 18411691067680910809 12788726 201 17765132252839440231 12895836 83 17825133607864005540 13009979 54 17270320877901259243 13140716 1 18408885174537126746 13540713 4 17841163457085044316 138480 1 17978229357400931362 13955234 65 18265055743372650171 14790565 3 18410859905520202541 15230672 131 18262524805951421820 15664445 248 17769388127295561879 15927050 60 18339644546538410910 16087824 20 17762056949715395031 16728300 4 17317859406090687170 17913733 40 18339941388780655833 1813 80 17554610586993891919 18785283 64 18334858268794418899 19319366 153 18343860018025584125 19427546 62 18409168835504159849 19591789 44 18338804540517384979 19784866 34 18412260666095805393 20101258 96 17331130390218977003 20645477 70 18190738640291967683 20739085 24 18261117335413517068 21033648 29 18268989976255124720 21049683 271 18044675104431645646 21307412 95 18057353689734712326 22033318 11 17194628264637510601 2255824 54 18269551646302659199 22907989 373 17471848577222885508 23559900 14 18192991526700795531 23845131 108 18334575772127454715 23929065 36 17480276304085795208 24771293 8 18056748846359847834 25 1 18410008844770029117 283562 15 17542778064068198202 3091708 16 9260807659075605274 3178227 256 18336839588947982322 335352 9 18410858776824369364 3380486 145 16896242214174214115 350125 39 18050013495076328761 38695281 34 18411417323465413228 3886686 26 17908667917484238832 4058900 60 18334870380596925336 474 4 18412824685659464465 6025842 7 18339074896366715047 633830 44 18272369784645696205 6442390 28 18337115682452067795 77188 2 17762054337609621566 8272917 22 18340771416996280543 9777508 108 18051972820549726024 > 486.68 9.69 5.3 0.93 10.32 5.94 -0.12 -11.86 -1.01 -4.61 0.17 0.85 -0.21 0.36 > 1071.945 > 266.7 > 2 5 10 $$$$