60189409 -OEChem-04262414543D 54 58 0 1 0 0 0 0 0999 V2000 0.0838 -2.3592 -1.6246 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9570 2.3830 -0.4341 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1641 -0.9236 0.2040 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5572 -1.7528 -0.0956 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0868 2.0307 0.2428 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4200 -0.3463 -0.2756 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9518 -0.4816 -0.7222 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3971 -0.9187 1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9565 1.0773 -0.4223 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5762 -4.0045 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4183 -2.0791 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6805 -4.8076 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3136 -4.2590 1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0970 0.6997 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 -2.6275 -0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7053 1.8920 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3741 1.2204 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3056 0.6361 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8923 2.9548 0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0957 1.7090 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4972 2.8661 0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5379 1.6152 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1634 0.3761 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3027 2.7637 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5538 0.2854 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6930 2.6731 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3187 1.4339 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3214 -2.0564 0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0338 -1.0217 -0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8807 -0.5665 -1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3837 -1.2481 1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0240 -0.1862 1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9644 1.3324 -1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5006 -4.5710 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9466 -3.0137 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8140 -2.2104 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5351 -4.3679 -0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5799 -5.8756 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 -4.9559 1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9073 -3.4402 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4626 2.9378 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3872 1.3075 1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9927 0.3665 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7633 -0.2502 -0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 3.8690 0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0675 3.7144 0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8595 2.4512 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5536 -0.4960 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8587 3.7450 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2888 3.5660 -0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4020 1.3694 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9732 -2.9333 0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6554 -2.2271 -0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7765 -1.9862 1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 17 1 0 0 0 0 2 47 1 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 29 1 0 0 0 0 7 14 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 17 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 2 0 0 0 0 18 44 1 0 0 0 0 19 21 2 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > 60189409 > 0.8 > 1 13 6 9 5 3 14 8 12 2 10 11 7 4 > 38 1 -0.57 10 -0.1 11 0.3 12 -0.2 13 -0.2 14 -0.14 15 0.63 16 0.1 17 0.28 18 -0.15 19 -0.15 2 -0.68 21 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.28 3 -0.36 34 0.1 37 0.1 38 0.1 39 0.1 4 -0.66 40 0.1 41 0.4 44 0.15 45 0.15 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.87 50 0.15 51 0.15 7 0.44 9 0.37 > 6.6 > 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 cation 1 5 donor 5 4 6 7 8 11 rings 6 14 16 18 19 20 21 rings 6 22 23 24 25 26 27 rings 6 5 6 7 9 14 16 rings > 28 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03966AE100000001 > 102.4387 > 50.975 > 10616163 171 18195810906505677750 107951 10 17749106703776943291 10906281 52 18200330861116070165 1100329 8 18410851040971291790 11014199 57 17329432160556151258 11578080 2 16954780819058967055 12156800 1 15939268757061658043 12553582 1 18051688038827862402 12788726 201 17905029697078615187 13140716 1 18340216206194352409 138480 1 17762336912082090286 14028597 1 17774736255765398297 14117953 113 18267299842663362454 14251757 5 18193855944740392838 14784336 7 18059841875457741929 14790565 3 18411421704554289889 14866123 147 18267866275424128699 15400415 2 18337953497470274956 15403338 16 17170662277409405666 15420108 30 17916883330944305611 15664445 248 17480588140476815919 15927050 60 18412544302295829383 16719943 64 18410854382571691354 16728300 4 18041546010155627259 17859628 97 18410290294050893027 19591789 44 18410572911510094371 19930381 70 18050003286145216554 20028762 73 18200025132453400798 20642791 35 18055081952065906719 20775438 99 16545760741380624663 21033648 29 18270673294244990681 21133410 171 16973585028291725366 21703447 108 17194586924679888841 23419403 2 17610046877008338815 23559900 14 18339639040432600424 3004659 81 18334012770771432688 3298306 158 18338515240289232543 335352 9 18411135814235011860 3383291 50 18339353196872678779 338550 245 18334017233300092468 3411729 13 18269278950835129049 3882209 13 16975011159107289834 5265222 85 18336275625361602396 532947 4 18340492149416969575 5385378 56 18340213969212937961 59755656 215 18265614269546764245 6138700 20 18340767027028079151 9981440 41 18408889542602853611 > 548.66 10.2 5.64 0.91 3.93 6.76 0 -7.12 -0.03 -0.01 -0.37 -0.34 0.43 0 > 1200.172 > 298.5 > 2 5 10 $$$$