69993614 -OEChem-04192421453D 50 53 0 1 0 0 0 0 0999 V2000 3.3737 2.6420 -0.2647 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1529 1.8385 -1.7580 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0275 -1.9530 -2.1112 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4787 -2.0276 0.7445 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0911 0.6539 0.2352 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1161 -2.4774 -0.0867 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6884 -1.1198 -0.4015 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4798 -1.4123 1.6335 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4764 0.2600 0.2420 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0052 0.0454 1.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1801 -1.3557 -0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7328 -1.5460 0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5371 1.4222 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0876 1.7216 -0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3230 1.9627 -1.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 1.7614 0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0381 2.2434 -1.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8702 2.0421 0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6347 2.2831 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9682 1.1581 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8102 -0.0801 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5897 1.2380 1.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2736 -1.2384 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0529 0.0796 2.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8949 -1.1586 1.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 -2.7544 -1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5509 -4.2290 -1.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0563 -1.3293 -1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5723 -1.8755 2.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0615 1.0305 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2203 0.1819 2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8244 0.7342 1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3437 -2.2644 -1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6594 -0.5182 -1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4957 -0.7999 1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1798 -2.5422 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5418 -1.8973 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4939 0.2522 0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7684 1.9314 -2.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0565 1.6109 1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6184 2.4267 -2.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 2.0805 1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3307 -0.0869 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7211 2.1941 2.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5364 0.1417 3.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2607 -2.0530 2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4802 -3.2734 0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0270 -4.7860 -0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5868 -4.5737 -1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0558 -4.4123 -2.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 13 2 0 0 0 0 3 26 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 37 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 38 1 0 0 0 0 6 23 1 0 0 0 0 6 26 1 0 0 0 0 6 47 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 69993614 > 1 > 1 13 21 12 15 9 26 19 55 22 24 41 18 49 16 8 52 7 11 35 37 25 38 45 23 36 53 2 14 51 46 3 39 20 17 31 40 33 4 44 43 10 6 58 27 32 56 50 57 5 54 34 47 30 48 42 29 28 > 35 1 -0.2 13 0.54 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.1 2 -0.57 20 0.1 21 -0.15 22 -0.15 23 0.12 24 -0.15 25 -0.15 26 0.57 27 0.06 3 -0.57 37 0.36 38 0.37 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 5 -0.73 6 -0.55 7 0.27 8 0.27 9 0.3 > 8 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 donor 6 14 15 16 17 18 19 rings 6 20 21 22 23 24 25 rings 7 4 7 8 9 10 11 12 rings > 27 > 3 > 0 > 0 > 0 > 0 > 1 > 6 > 042C048E00000001 > 75.6221 > 45.672 > 10 15 14979679961408743521 10928967 22 17822302223176689459 10981352 41 18410575128219887631 11070050 100 14405196061712226117 11796584 16 18042393647584074196 12047536 79 17345761772265680353 12422481 6 18342460331228352207 12596602 18 16271928263382255131 12623949 98 18334866059896625645 12892183 10 17917990547052593448 13150687 139 17825979145876801020 13561361 72 18408884040307492858 1361 87 17907582432655746382 14216079 64 18041274465970875299 14251740 57 18342746186913702334 14251751 18 18040990735181740337 14347332 77 17895186719232465181 14528608 73 8430319026215155009 14681488 357 18339372872370835446 14739800 52 11095889211749069629 14848178 5 18260544532904780433 14863182 85 18341897428894325236 14950920 106 17345476989847562259 15419008 42 18120073023489933645 15475509 35 18129660932387708721 15510800 12 18336538318245665958 1768 124 18341332314135299463 17857418 61 18335134349656079345 1813 80 17967537878231720357 19301679 30 18335991934856545233 1979834 28 18272088322822990290 20403669 9 18187080667742278675 20691028 202 11383572091772798163 21049683 118 12751238056584862437 21197605 99 18266457788112332530 21315759 227 18189325788997804772 21315763 87 18201997754987108915 21315764 119 15285902651231946315 21623969 137 18343012303145099008 22864921 267 18270982175956247163 23424784 1240 18410857616423751714 23572383 38 18337379453293840975 25222932 49 17968364690070424010 3044373 233 18266467503043798979 3089732 80 18259705609790922459 3117164 225 17842571655816426425 3459 39 13110961994425751537 34797466 226 11963398444557274641 3886686 26 17411074841466336937 4435113 14 18261689145974037507 50080093 196 18197200654143186327 5718773 13 17604692388725347216 86090 222 18410578370640894546 9980921 177 17771933553529295537 9980921 52 17916562286323621935 > 532.82 16.04 3.94 2.07 18.73 2.67 0.13 11.03 7.03 -4.4 -2.36 -1.55 0.4 2.56 > 1139.136 > 297.4 > 2 5 10 $$$$