375143 -OEChem-03252314013D 50 55 0 1 0 0 0 0 0999 V2000 -3.0354 -1.1649 -0.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1945 0.7888 0.2385 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0439 2.0138 -0.0616 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5712 1.1040 1.0679 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5768 2.1315 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5157 0.2088 -0.1292 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0850 0.9935 1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 1.4814 -1.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9768 -0.2317 0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0425 0.9612 -1.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 -0.2964 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7127 -1.3168 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0953 2.7896 -1.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9464 3.0312 1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 -1.4468 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0451 0.0856 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 0.3513 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4382 -1.0562 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 -2.5348 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3197 -2.6340 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7119 1.0405 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6323 -1.7748 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8889 -3.7372 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8815 0.2995 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8442 -1.0869 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4633 3.0201 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 1.4486 2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3880 0.4565 2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5443 1.9885 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9416 0.6760 -1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5116 2.2796 -2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6867 1.8401 -1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1889 0.3197 -2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5236 3.6955 -1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0235 2.1112 -2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1431 3.0931 -1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 2.5724 2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4383 3.9997 1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0226 3.2308 1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4087 -0.4579 0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5333 1.0655 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3709 -0.4872 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8147 -3.5705 -0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7638 2.1213 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6183 -2.8582 -0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3137 -4.6604 -0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7782 -3.8260 0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2008 -3.6688 -1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8334 0.8178 -0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7645 -1.6420 -0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 26 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 27 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 15 2 0 0 0 0 12 19 1 0 0 0 0 13 34 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 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 43 1 0 0 0 0 21 24 1 0 0 0 0 21 44 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > 375143 > 0.6 > 1 2 5 4 3 > 21 1 -0.36 11 -0.15 12 0.08 17 -0.15 19 -0.14 2 0.05 20 -0.15 21 -0.15 22 -0.15 23 0.14 24 -0.15 25 -0.15 4 0.14 43 0.15 44 0.15 45 0.15 49 0.15 5 0.26 50 0.15 6 0.28 9 -0.14 > 1 > 9 1 1 acceptor 1 2 cation 3 5 13 14 hydrophobe 5 2 11 15 17 18 rings 6 1 4 6 7 9 12 rings 6 17 18 21 22 24 25 rings 6 2 3 4 5 9 11 rings 6 3 4 6 7 8 10 rings 6 9 11 12 15 19 20 rings > 25 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 0005B96700000001 > 105.2223 > 47.776 > 10411042 1 15816787190870795563 10693767 8 17986651728587882175 10759866 29 17749952146735987426 10863032 1 18124878116799443581 10967382 1 18411139112864561090 1100329 8 18340491170169246131 11112241 14 16842453938092856920 11578080 2 17201067355882875842 11680986 33 18196648712210822137 11961588 58 17024008416217148901 12011746 2 18409165493850714317 12035758 1 18410288146519720945 12236239 1 17775284937436528193 12403814 3 17894634738176689757 13027679 85 18412545383889031553 13140716 1 18194407911897942483 13224815 77 18339075995841393464 13583140 156 14260213243419923858 14223421 5 17908419500037380576 14790565 3 18268157469716742521 14955137 171 18267330697180558689 15196674 1 18410576154125785947 15209289 33 18272933791087193009 1601671 61 18263642871062852345 16945 1 18340194250411212617 17349148 13 18200304417139169618 17357779 13 18334846199883628453 17492 54 18188755194124137039 19591789 44 18338799992210321954 19930381 70 18195248801954477495 200 152 18201996599403269321 20028762 73 18130785720220775487 20600515 1 18342188756178074092 20691752 17 17315337374659267585 20739085 24 17905359267257017977 20775438 99 17050157216529568079 21029758 11 18343300357721907608 21267235 1 18339654364237089330 22182313 1 18047453802369343325 23227448 37 18336827597172568406 2334 1 17761214714325877899 23402539 116 18271804558512373940 23419403 2 15969817673916095211 23558518 356 17829042461367482594 23559900 14 18272086145744082848 238 59 17901627589580359237 2748010 2 18264491676326480042 3178227 256 18336560356550725387 335352 9 18411139138423180078 3380486 145 18265908023565637200 34934 24 18408600388129944778 350125 39 18193565686307765251 484989 97 18193269922513632655 58260988 393 14707773884281880989 70251023 43 18049723219760205882 > 503.64 7.52 3.49 1.05 3.32 1.11 0.11 0.89 0.9 -0.29 0.21 -0.5 -0.63 0.11 > 1154.571 > 261.4 > 2 5 10 $$$$