21171 -OEChem-04252407293D 46 50 0 1 0 0 0 0 0999 V2000 -5.0326 2.0020 0.6187 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1554 0.1023 -0.3476 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3515 -1.4371 0.2586 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8104 0.8841 -0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1150 -1.3369 -0.2552 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.5519 -0.1817 0.3937 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1443 1.1019 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0623 -0.1361 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6245 -2.5812 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5001 -1.4692 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9695 -2.5033 -0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7400 -1.2663 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6512 1.0339 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -0.2025 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8099 0.9961 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1285 -1.2357 -0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 -0.2479 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4100 2.2036 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1743 0.9873 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8151 -0.0958 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 0.9229 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8033 2.1472 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2862 1.4365 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6338 -1.8380 1.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4782 0.7140 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4131 -0.2563 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1734 1.9618 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1519 1.2983 -1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 -2.7659 1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0727 -3.4371 -0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9842 -2.2692 -0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5111 -1.7520 1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5527 -3.3975 -0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 -2.4984 -1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3405 1.8637 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6494 -2.0878 -1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9183 3.1651 -0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3787 3.0630 -0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7134 2.0832 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9732 1.4085 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3626 -1.1595 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0648 -2.8425 1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 -1.8663 2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2555 1.5497 -1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1865 -0.2316 -1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5553 0.6934 -1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 23 1 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 3 17 1 0 0 0 0 3 24 1 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 15 2 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 14 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 16 2 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 21171 > 0.6 > 2 3 6 4 7 5 1 > 29 1 -0.36 10 0.41 11 0.14 12 -0.14 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.08 22 -0.15 23 0.56 24 0.28 25 0.28 3 -0.36 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.36 5 -0.81 6 0.41 7 0.14 8 -0.14 9 0.27 > 3.4 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 5 1 2 19 20 23 rings 6 13 14 17 18 21 22 rings 6 5 6 7 10 13 14 rings 6 5 6 8 9 11 12 rings 6 8 12 15 16 19 20 rings > 25 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 000052B300000002 > 90.6887 > 50.973 > 10 15 18334304150205991849 10411042 1 17761211012518795234 10595046 47 18339077223896000575 10763959 59 17676200260834930269 10906281 52 18336841835374178622 11315181 36 17203336649541280288 11578080 2 17344612971629658264 12107183 9 18194116313604310858 12236239 1 18408601448933911411 12788726 201 17988650653115922656 12838862 33 18339344327707066449 13140716 1 18409442618036383002 13533116 47 17775004536207039590 13583140 156 17968669309866081683 13785724 45 17834110849606480730 14251764 18 18335417975957575043 14790565 3 18411703162524821353 15183329 4 18413388730903379749 15196674 1 18411417336661720367 15250474 111 18340189886593266078 1577012 14 18412823573616206621 17349148 13 18060136548261921006 18681886 176 17988360481484246288 20511986 3 18341315778167850928 20715895 44 18196933275923490449 21033648 144 18261099829078618741 21033650 10 16772140014466347393 21133410 171 16975272752580596350 21267235 1 18339932635252580151 21421861 104 17895177884821886874 21703447 108 17339822476518567987 22393880 68 18199751504487123022 23402539 116 18202280333712281901 23559900 14 17988921232066493128 25147074 1 18337939169058260462 300161 21 18342453764175857520 3004659 81 18412265017482822926 335352 9 18411420601158580174 345986 75 17825646890873235408 34797466 226 16773517771265729648 34934 24 18409164454964507130 350125 39 18410009914359797845 3545911 37 18413392055144763221 3680242 22 18336826381770670274 4017518 198 17489592247577014422 4073 2 17968382363196098290 4214541 1 18340769333673560245 474 4 18186522141742425993 5104073 3 18335698372987289443 543358 83 18408603682480442010 59755656 215 18272660025988222636 59755656 520 17458343073924900987 6328613 192 18336273452524914412 7226269 152 17846785100469686073 9981440 41 17255116173603250329 > 486.03 14.65 2.51 0.87 1.21 0.61 0.07 -5.44 -0.75 -0.12 0.04 -0.65 0.2 -1.73 > 1082.471 > 258.8 > 2 5 10 $$$$