60157552 -OEChem-03292407393D 48 51 0 1 0 0 0 0 0999 V2000 -3.7391 0.4490 0.0326 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 -1.3156 -0.5145 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7139 0.7081 1.2792 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9447 0.0238 0.4351 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3509 -1.3196 1.2259 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7012 -1.0583 1.1642 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6032 1.6209 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2905 -0.1827 0.2539 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7747 -0.3749 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5212 -0.0042 1.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7390 2.6724 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9238 1.2412 -2.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9475 2.2985 -1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4708 -1.8653 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6141 -1.2708 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6456 0.1373 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6071 -3.1770 -0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8402 0.9776 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8203 -1.9965 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8104 -3.8800 -0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9172 -3.2909 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1885 1.2353 -1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6074 1.5064 1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3040 2.0218 -1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7228 2.2929 1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0711 2.5506 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0774 0.6835 -0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0988 0.6224 2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3389 -0.9494 2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1497 2.8840 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6886 2.4257 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7445 3.6191 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4637 0.4194 -2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9448 2.0921 -2.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8789 0.9439 -2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4783 2.6213 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8005 3.1850 -1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6080 1.6152 -1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4585 -1.7577 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2532 -3.6770 -1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7059 -1.5630 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8733 -4.8889 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8552 -3.8336 -0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 0.8348 -1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3490 1.3104 2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5745 2.2235 -2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3207 2.7040 1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9396 3.1630 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 2 39 1 0 0 0 0 3 10 1 0 0 0 0 3 16 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 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 19 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 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 2 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 60157552 > 0.8 > 1 4 2 3 > 32 1 0.31 10 0.25 14 0.1 15 0.09 16 0.28 17 -0.15 18 0.09 19 -0.15 2 -0.87 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.7 39 0.4 4 -0.42 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.34 7 0.26 8 0.55 9 0.01 > 3.6 > 9 1 2 cation 1 2 donor 1 3 acceptor 3 1 5 9 cation 4 7 11 12 13 hydrophobe 5 1 4 5 6 9 rings 6 14 15 17 19 20 21 rings 6 18 22 23 24 25 26 rings 7 2 3 8 10 14 15 16 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0395EE7000000001 > 101.9556 > 45.684 > 10165383 225 18198635503941834057 10369192 42 18264214771490930620 105312 117 18339357591066827540 11405975 8 18189617142515386387 11578080 2 18264224547025984181 11595378 159 15285643144643579621 11796584 16 11815632877434291800 12403259 118 17968929911492202368 12422481 6 18115567293875262320 12730499 353 18341341058213519027 12788726 201 17256534544272474334 12969540 114 18130505344132472312 13383665 225 18115047250761380877 133893 2 18196958594591904122 13911987 19 18270406134188464528 140371 6 17911807872836580730 14251764 38 18263640675917930089 14341114 328 17022900198311205764 14508225 48 17549828785524077398 14713325 29 18118686766728790322 14747281 78 18053121540003181165 14790565 3 18197791104771684185 15163728 17 18261972807284098588 15463212 79 18049150366207233408 15502722 9 18341051826393989702 15961568 22 17749395896351520813 17980427 23 17628635241819736570 18785283 64 18336544924358891846 19309040 13 18342456985486746261 19784866 34 18201999979726946488 21756936 100 17316484209165573828 22393880 68 18343590633260499438 23114952 82 18337955558658184741 23557571 272 17967825924776925081 23559900 14 18194679272221857307 3298306 158 18413107286075628370 3459 39 18057584651216348288 3472631 163 17603856785479166653 350125 39 18411707569424816266 44802255 64 17902822948225976396 46194498 28 18193831549094088749 469060 322 18122052367832251263 5104073 3 18261397698452056617 5252454 2 18202284753075282979 5265222 85 18121229929541321172 550186 7 17896047718208862018 57527585 21 18338217315978844469 59755656 520 17988090014255358486 6287921 2 18262810553239443901 7399639 24 18336270123618934299 7808743 9 17978231883433058268 9709674 26 18266739074331677167 9862522 239 18263070184170235572 > 505.18 10.42 4.12 1.46 4.94 2.79 -0.15 -8.36 -0.41 -3.92 -1.39 0.36 -0.39 1.75 > 1097.882 > 271.9 > 2 5 10 $$$$