24879198 -OEChem-04252403163D 41 42 0 0 0 0 0 0 0999 V2000 7.4563 1.0210 0.4016 I -2 0 0 0 0 0 0 0 0 0 0 0 -1.2946 -2.0943 0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9157 0.7421 -0.2788 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3087 0.0431 -0.8910 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3244 0.2103 -0.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4927 0.6655 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5785 1.7146 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5448 -0.5730 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7271 0.1014 -1.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4894 1.2959 2.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0150 -0.5206 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6745 -1.0650 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7559 -0.9604 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4405 -0.6551 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6482 0.3637 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4477 -2.0134 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8114 -1.8524 0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8196 -0.4609 0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2735 1.5527 -0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4189 0.7385 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6446 1.7462 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2840 0.0627 0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0857 1.6665 0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0995 2.6950 0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6203 1.8857 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0802 -1.2705 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4174 -1.0294 0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 0.7400 -2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0577 -0.9073 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0675 0.3966 2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4643 1.1624 2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9211 2.0935 2.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6309 -0.0411 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1694 -0.0038 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3993 -1.5402 -0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7502 0.8601 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9677 -2.9425 0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3813 -2.6663 1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4173 -1.2572 0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6887 2.3574 -1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0839 2.6936 -0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 12 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 36 1 0 0 0 0 5 13 2 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 21 41 1 0 0 0 0 M ISO 1 1 125 M END > 24879198 > 0.8 > 2 26 23 63 13 41 59 19 39 16 12 56 31 45 30 43 6 54 37 14 42 36 27 48 64 7 10 21 38 9 15 53 32 35 61 34 44 52 65 5 4 40 47 51 17 55 46 28 25 49 18 62 24 22 20 57 11 33 29 50 1 58 8 60 3 > 24 1 -0.08 12 0.54 13 0.4 15 0.31 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 -0.15 3 -0.81 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 5 -0.62 6 0.27 7 0.27 8 0.27 9 0.3 > 7 > 7 1 1 hydrophobe 1 2 acceptor 1 3 cation 1 4 donor 1 5 acceptor 6 14 15 18 19 20 21 rings 6 5 13 14 15 16 17 rings > 21 > 0 > 0 > 0 > 0 > 1 > 1 > 2 > 017BA05E00000002 > 44.031 > 35.552 > 10 15 17313100882668330836 10354089 29 18333730221804478132 10411042 1 17830445082625124826 10595046 47 18412542086044796443 106641 1 17749390398856151945 10670039 82 16200157551885272129 10688039 33 17240759554042362300 10730089 173 17561367270587574649 10912923 1 18342736283146262227 11089746 13 18202279238627412048 11724838 91 18334009531685369431 11796584 16 16056879139877444094 12107183 9 17617657657814516649 12236239 1 18202281377109454426 12596602 18 18272090474706873521 13167372 99 18341895138927780600 13177829 20 14129063642930763556 13631057 29 18270113647828151823 13785724 45 17619065032308809658 14251752 14 15985108474770479724 14251764 18 18334007316051651350 14341114 328 18272374123148064889 14464042 87 18202567254850202272 14849402 71 18338516460377299944 15081414 286 18335980888000369012 15188451 53 14201403815419687817 15475509 35 15575263278524687776 1577012 14 18201720618006182993 17844677 252 18263927627320315077 18222031 100 9511464416408874372 21065198 48 18340767049225536971 21150785 3 16343703265640965087 21267235 1 18188485775716848090 22224240 67 17822286912003205594 22956985 138 12758526684663603416 25147074 1 18338216250336428286 3004659 81 10807933760543044516 3009799 131 13542464267942478766 335352 9 18334857239019996502 3545911 37 18334853935636283686 397830 11 15430894256959088421 4325135 7 18411978083687250871 445580 204 17775291542975112056 465052 167 7997681026048576408 5104073 3 17969775470952765784 5385378 56 18336261263623746242 54446538 1 18272368689693045629 5758199 1 18409448102883387792 59682541 35 18334581287181422099 59755656 520 18409442622131215102 960060 61 11311767393160039834 > 423.29 19.28 1.94 1.06 8.59 0.36 0.32 -8.89 3.02 -0.4 0.35 1.12 -0.3 -1.56 > 863.468 > 250.4 > 2 5 10 $$$$