56928032 -OEChem-04262410223D 45 48 0 0 0 0 0 0 0999 V2000 -1.5356 -4.1979 0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0406 -2.1704 -0.3908 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7860 2.5758 0.5717 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2048 1.8539 -1.4136 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3487 -2.1260 -0.1364 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 0.4140 0.3794 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 -3.2675 0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5323 -2.4027 -1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0366 -0.9548 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7593 -3.8611 1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8235 -3.0347 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4908 0.2491 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5174 -1.0823 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 0.1300 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7641 1.3692 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3051 1.4872 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7379 0.0313 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 2.5125 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5348 1.1715 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9496 2.4103 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6264 1.2104 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0798 1.2474 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0013 1.5081 -1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5225 1.0196 1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3657 1.5411 -0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8866 1.0526 1.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8083 1.3135 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1644 -4.0221 0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1443 -2.9768 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0177 -3.0981 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7610 -1.4974 -1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 -4.7771 1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3274 -3.1641 1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4086 -2.3302 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4451 -3.3440 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3454 -0.3459 0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2192 -0.9232 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1329 3.4898 0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6123 1.0928 -0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5709 3.2973 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6768 1.6831 -2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8326 0.8343 1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0834 1.7432 -1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2315 0.8800 2.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8704 1.3400 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 13 2 0 0 0 0 3 16 2 0 0 0 0 4 21 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 12 1 0 0 0 0 6 21 1 0 0 0 0 6 36 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 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 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 56928032 > 0.8 > 1 2 3 4 5 > 37 1 -0.56 10 0.28 11 0.28 12 0.12 13 0.47 14 0.09 15 0.09 16 0.47 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.54 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.84 6 -0.54 7 0.37 8 0.37 9 0.11 > 5.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 6 1 5 7 8 10 11 rings 6 14 15 17 18 19 20 rings 6 22 23 24 25 26 27 rings 6 9 12 13 14 15 16 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0364A72000000001 > 100.0233 > 50.771 > 10411042 1 17474953125508742630 104564 63 18051973920267146766 10493431 412 18411984675939972833 10688039 33 17686061995124904163 1100329 8 18337665305375599738 11115154 58 17411037849731409263 11421498 54 17273983441411778705 12156800 1 17976854130506131111 12236239 1 17346318167877526369 12730499 353 18335144158902505896 12788726 201 18050269664327959683 13140716 1 18409448072449864938 13540713 4 18056487373272206784 13583140 156 16660904660857019364 13692114 37 18058148683058721223 138480 1 17617656557754703787 140371 6 17469319700500112044 14790565 3 18340492166349224049 14866123 147 18337104670066640162 14955137 171 17756412773908309810 15927050 60 18410572890420977302 16728300 4 17100561797595593922 17138139 8 17699815658055462687 19591789 44 18338234864634349191 20642791 13 18122621918918291246 20739085 24 18193014633039850512 21033648 29 18337655469373432153 21049683 118 18193811903507475905 21197605 99 18340216288622190115 21236236 1 18268991058438488110 21421861 104 17693669121420114377 21796203 349 17617966646289273299 22224240 67 18411421717992690193 22311459 1 18412546480097280424 23227448 37 18338234980994033972 23558518 356 17827919860348983480 23559900 14 17685764736496249545 23845131 108 18333448729812188843 283562 15 17906441483120148762 3178227 256 18193002525574048546 335352 9 18412827967842478524 3383291 50 18194119621610973738 338550 245 18262805201604321053 350125 39 18196376033654090169 4058900 60 18337399218907871497 4340502 62 18412830183080544165 469060 322 17023173990034575095 5104073 3 18194951063039099408 5171179 24 17269747301739837673 59755656 520 18412262847928454204 6669772 16 18341052917796231542 7399639 24 18187643540777146701 81228 2 17903622326473490305 9777508 108 18267018551689562218 > 522.21 10.86 4.48 1.08 2.79 5.7 -0.01 -10.17 0.37 0.41 0.36 1.13 0.08 0.32 > 1153.546 > 276.6 > 2 5 10 $$$$