827322 -OEChem-05092419473D 38 41 0 0 0 0 0 0 0999 V2000 1.9346 1.9619 -0.3595 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 -0.6795 -0.0974 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4942 -1.8883 0.9662 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8711 -2.7398 0.2016 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7745 -2.0738 -0.5893 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3007 0.4273 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0425 0.4268 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8868 -0.7635 0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9149 -1.8930 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4581 2.7138 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5088 1.7902 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8357 -2.0899 1.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3442 -0.8411 -0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3456 4.1869 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3003 -0.6759 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0450 0.1651 -1.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6878 4.8603 1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6334 0.1610 -1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2768 -1.4314 0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9595 0.2434 -1.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6029 -1.3490 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9441 -0.5116 -0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5146 2.0835 0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8910 -3.1167 1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9929 -1.4405 2.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9905 4.6006 -0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6798 4.4630 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4882 0.9558 -0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8799 -0.3141 -2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4015 0.5835 -2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0284 4.5074 2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5718 5.9453 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 4.6493 1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8929 0.7227 -1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 -2.0839 1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2238 0.8856 -2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3702 -1.9356 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9762 -0.4494 -1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 8 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 13 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 22 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 827322 > 0.6 > 2 4 1 3 5 > 27 1 -0.08 10 -0.14 11 -0.15 12 0.43 13 0.01 14 0.18 15 0.09 16 0.18 18 -0.15 19 -0.15 2 0.38 20 -0.15 21 -0.15 22 -0.15 23 0.15 3 -0.7 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.34 5 -0.34 6 -0.04 7 -0.09 8 0.45 9 0.01 > 2.2 > 8 1 17 hydrophobe 1 3 acceptor 3 2 4 9 cation 3 2 5 13 cation 5 1 6 7 10 11 rings 5 2 4 5 9 13 rings 6 15 18 19 20 21 22 rings 7 2 3 6 7 8 9 12 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000C9FBA00000002 > 63.9392 > 43.178 > 10165383 225 17181973323123476689 104564 63 18051689949792864465 10906281 52 18264781015953357944 11578080 2 17559373800008396832 116883 192 17981325590597708815 12035759 4 17900819349195859188 12293681 160 18261970612766345128 12553582 1 18338528442876385914 12623949 98 17834426740435845235 12707595 3 18410004442792813975 12730499 353 18048038764241276803 12788726 201 17906725908791911993 13134695 92 18413100671588778389 13140716 1 18267298738091941433 13540713 5 17683536039797556778 13911987 19 18118147950728927020 13955234 65 18196935698189574033 14178342 30 17759228610412502602 14790565 3 17618506476222976597 14866123 147 17474385777677024299 15210252 30 17749392542061170900 15230672 131 17543349814975144308 16945 1 18339081600235605554 1813 80 17988936547661037599 18785283 64 17974292319868675553 20645477 70 18339634646590872823 20671657 53 18342460326669627383 21029758 11 18409733958579060194 221357 26 18335414656733767767 221490 88 18262805202005754219 22620623 9 17697614194820733654 23419403 2 16957825474193952474 23557571 272 18051107238932441002 23558518 356 17902525791796490834 23559900 14 18268146646235145576 238 59 17976790380411869295 25147074 1 17609785193389055714 2748010 2 17469617659476778944 283562 15 18264773147520251418 3091708 16 9067958842881334904 3298306 158 17906180903454908020 3323516 105 18261111919680841607 532947 4 18053950829574244928 6438718 38 17699560351876869709 6443956 14 18410856602853804308 7164475 11 18122627154615196454 7364860 26 18339077228096197633 81228 2 18049996693127532112 84936 182 17984424315540403049 9709674 26 18190739937303889635 9862522 239 16827838297433680320 > 436.68 7.44 4.47 1.23 7.09 6.27 0.09 -4.29 3.33 -4.12 -1.93 -0.03 0.02 0.74 > 953.967 > 238.7 > 2 5 10 $$$$