70482199 -OEChem-04242402353D 50 53 0 1 0 0 0 0 0999 V2000 1.7178 1.7394 3.0070 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7991 0.6825 0.3552 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2273 -4.0124 0.0467 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 5.7986 -0.1521 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.2538 -0.0639 -0.4390 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6904 -3.1725 -0.5111 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9634 -2.0013 0.1169 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1442 0.0440 -0.8900 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3791 -1.5307 0.4050 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.9296 -0.0630 -0.5762 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0273 0.5526 -0.0721 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6970 -1.3732 -0.0167 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4587 -1.2974 1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3964 -1.9889 -0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9767 -0.9370 1.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0211 -1.6540 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2141 -0.5126 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4596 -2.9135 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1734 -0.6032 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7236 -1.8955 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1939 0.4794 -0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9132 -3.0390 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1885 -2.0670 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4004 0.3364 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0194 -0.8428 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5526 1.9049 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1496 1.8670 -1.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 2.6013 1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 2.5240 -1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4795 -0.8537 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8852 3.9166 1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8294 3.8392 -1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6255 4.5355 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5588 -2.0064 -0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6258 -2.2849 1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0982 -0.5761 2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4611 -3.0823 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1702 -1.6737 -1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8471 0.1507 1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5436 -1.3417 2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1198 0.5066 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3346 -4.0332 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9717 1.2613 -0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8084 2.5707 -0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1486 2.1566 -1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4691 1.9000 -2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4467 1.9930 -2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7184 4.4805 2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6268 4.3213 -2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9420 -2.0462 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 33 1 0 0 0 0 5 21 2 0 0 0 0 6 23 2 0 0 0 0 7 30 1 0 0 0 0 7 50 1 0 0 0 0 8 30 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 10 41 1 0 0 0 0 11 19 1 0 0 0 0 11 24 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 27 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 30 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 29 47 1 0 0 0 0 31 33 2 0 0 0 0 31 48 1 0 0 0 0 32 33 1 0 0 0 0 32 49 1 0 0 0 0 M END > 70482199 > 0.8 > 1 24 25 20 6 28 23 11 3 26 22 14 7 12 27 17 13 21 18 10 8 19 4 16 15 2 9 5 > 39 1 -0.08 10 -0.73 11 -0.3 12 0.3 14 0.37 15 0.37 16 0.1 17 0.19 18 0.19 19 0.1 2 -0.19 20 0.09 21 0.57 22 -0.15 23 0.47 24 -0.05 25 0.03 26 0.1 27 0.06 28 0.08 29 -0.15 3 -0.19 30 0.71 31 -0.15 32 -0.15 33 0.19 4 -0.19 41 0.37 42 0.15 43 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.5 6 -0.57 7 -0.65 8 -0.57 9 -0.84 > 6 > 13 1 1 hydrophobe 1 10 donor 1 11 cation 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 3 7 8 30 anion 5 9 12 13 14 15 rings 6 11 19 20 23 24 25 rings 6 16 17 18 19 20 22 rings 6 26 28 29 31 32 33 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0433791700000001 > 114.1782 > 66.058 > 10439779 11 18339349800059235265 10763959 59 18335983159853036041 10930396 42 18194654091809491306 1100329 8 18267878361562268114 12156800 1 17829019067097275432 12166972 35 18272091655643837219 12440605 4 17401218772054383058 12788726 201 18261395499698053442 13004483 165 18408882924280017114 13140716 1 17979928420836305058 13402501 40 18260825965258638733 13590594 115 18410300206819822065 13965767 371 17683503393081259549 14068700 675 18060133228579645505 15003188 100 18337381734728661647 15081414 286 18341066158679134198 15198563 99 18267039275624827396 15439362 3 18195243545067676473 15975801 100 16589699059803639029 16087824 20 18338237051237154053 16988056 13 18411410739645260109 17980427 23 17561095678509680947 18335252 114 18339069412152277855 18681886 176 18341324565703022427 20600515 1 18199771244209679702 20642791 105 18049993395473662322 20642791 239 17975722759385790076 21033648 29 18334850667045092603 21133410 127 17610050540906541301 21133410 230 18198602369244981882 21133410 38 16834043366163758169 21641784 216 18190485808647366180 21709351 56 18340766039808567703 21860390 5 18272661168138365263 23559900 14 18339074999408954961 23576562 1 18267304424934622975 24771293 8 18202284732222607568 24771750 20 18048894179317473580 283562 15 18266465291794452554 3178227 256 18336280002233898987 335352 9 18410576197382051030 46939830 39 18186812391153200724 5252454 2 17692273128147134849 550186 83 17531793697756203509 6086070 43 18261376867955960107 6443956 14 18410857676489763108 9981440 41 17042323316392469608 > 630.82 12.1 5.79 1.55 14.66 6.43 -1.3 -4.43 3.76 -2.83 0.65 -0.1 1.28 1.71 > 1364.878 > 351 > 2 5 10 $$$$