9835303 -OEChem-05112400443D 48 51 0 1 0 0 0 0 0999 V2000 5.1114 -1.0965 0.1762 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8583 0.0490 0.0466 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9299 0.7008 0.3344 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7000 -0.5665 -0.0896 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5298 0.7672 -0.2779 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2823 -0.4743 0.1998 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9324 -1.7878 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0386 -0.2913 0.6254 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4759 -1.8003 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9202 1.8293 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7135 -0.4720 -0.4142 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2059 2.0580 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2922 1.2106 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9142 -0.7103 -1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4003 0.8675 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5974 2.0968 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5444 -1.6617 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0339 -1.4779 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6614 0.9701 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5470 -0.2104 0.5414 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7952 0.6770 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6057 0.7466 -1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3916 -0.3916 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9228 -1.7828 1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4315 -2.7173 0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9363 -0.4580 1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4518 -2.0294 -1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0367 -2.6294 0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7233 2.7088 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8845 2.1485 -0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6217 -0.5923 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 2.9328 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2860 2.1378 1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0014 1.3806 -0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7245 1.6680 1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4903 0.1202 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4674 -1.6295 -1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9757 -0.7606 -2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5044 2.1614 -1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1079 3.0111 -0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3813 -1.7866 1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2154 -2.5900 -0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2282 -1.4404 -1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5913 -2.3463 0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0930 1.9532 0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8575 -2.0247 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6221 -0.3550 1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4123 -0.7196 0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 46 1 0 0 0 0 2 20 1 0 0 0 0 2 48 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 21 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 22 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 47 1 0 0 0 0 M END > 9835303 > 0.6 > 1 > 11 1 -0.68 11 0.14 15 -0.28 16 0.14 19 -0.29 2 -0.68 20 0.42 45 0.15 46 0.4 48 0.4 8 0.28 > 2 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 5 3 4 8 10 13 rings 6 11 15 17 18 19 20 rings 6 3 4 5 6 7 9 rings 6 5 6 11 12 15 16 rings > 20 > 7 > 0 > 0 > 0 > 0 > 1 > 1 > 0096132700000001 > 53.7897 > 40.694 > 10616163 171 18411136926768437775 10967382 1 18410009952866277744 11132069 177 18410856572867608841 12011746 2 18410289199472347773 12107183 9 17764874593761672523 12236239 1 17989486334046124339 12251169 10 18412826889209574865 12403259 226 18336257943323940748 12403259 415 18411128135287127848 12403814 3 17675923188410174445 12596599 1 17987538011810012795 13140716 1 18337953518517018739 13221675 6 18410573968187983271 13224815 77 18408040710408586517 13862211 1 18409726275114955499 14115302 16 17458634440411649866 14178342 30 18122898742587845376 14223421 5 18337670789367666028 14252887 29 17989212525174528574 14341114 176 18409451384143482384 14787075 74 18340766064929271336 14790565 3 17543636790881392148 15196674 1 18410572924410580123 15375358 24 18409729582065622219 15536298 74 18343023306460979469 15788980 27 16950278507658014375 15848702 151 17917721166782396471 16945 1 18267022747840935628 17349148 13 17458063755105941202 17802600 8 18409164394138736600 1813 80 17385725802709115781 18186145 218 18408319986567731172 18522853 276 18412262843886603345 19050596 39 18408322194022834475 19141452 34 18201439211960127687 19591789 44 18411134774821075938 200 152 18202277035583261959 20261772 1 18343017817498264343 20510252 161 18272089340640796281 20645477 70 18202003209273607222 21267235 1 18409737252829805091 21421861 104 18042398036998089754 21452121 103 18271516611389512648 22854114 59 18410856572809573713 23402539 116 18341041999545915319 23557571 272 18343024350354427252 23559900 14 18269271266679570734 26918003 58 17676488354498148619 2748010 2 18411132558602003692 2871803 45 18334571334861189591 335352 9 18410291393594065671 34797466 226 16271653411292645953 34934 24 18410005546831420119 350125 39 18409729573802975552 4214541 1 18410854335121374713 5104073 3 18411418440172728913 5283173 99 17896303737336876861 5374978 207 18335417971683706928 59755656 215 18336549313668197590 69090 78 18272085015323600031 7097593 13 17465367626129318803 8809292 202 18260832613272206098 9709674 26 18411142437005932142 9981440 41 17111845427948567073 > 399.85 9.79 2.14 0.84 3.8 0.3 0.2 -1 -1.09 -0.14 0.02 -0.42 -0.08 0.21 > 853.027 > 219.9 > 2 5 10 $$$$