580281 -OEChem-03252316443D 47 51 0 1 0 0 0 0 0999 V2000 1.9267 -1.4972 0.0735 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.8330 -0.3234 -1.9626 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2703 -0.8428 -0.1908 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0281 -0.4090 0.5060 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6106 0.9694 0.1167 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3926 -0.4164 -1.6990 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2359 -2.3914 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 1.1357 -1.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2423 0.9424 -2.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0586 1.0795 0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2001 -2.7358 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5806 -0.3297 0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7946 2.1098 0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 -1.4435 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 -0.1384 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4401 -0.0705 -0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0027 -0.1656 1.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 3.4566 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7506 0.3184 -0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3138 0.2582 1.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1829 0.4935 0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 -0.4531 1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0545 -1.1736 -2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5158 -2.8870 -0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 -2.7656 0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 0.3871 -1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0428 2.0934 -1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4127 1.7713 -1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3265 1.0246 -3.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0262 1.1967 1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5796 1.9553 0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2387 -3.0268 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5893 -3.5633 -0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8001 2.0063 1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2561 2.0838 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8498 -2.2827 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1279 -1.5181 1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1870 -0.1455 -0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8751 -0.0632 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2128 0.0416 -2.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 -0.3737 2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3979 3.6078 0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2840 3.6856 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 4.2323 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4293 0.4951 -1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6705 0.3939 2.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2041 0.8103 0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 6 1 0 0 0 0 2 16 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 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 15 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 20 21 2 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 M END > 580281 > 0.6 > 2 6 13 1 10 7 4 3 8 5 9 12 11 > 18 1 -0.81 11 0.27 12 -0.14 14 0.27 16 0.1 17 -0.15 19 -0.15 2 -0.87 20 -0.15 21 -0.15 3 0.14 4 0.27 40 0.4 41 0.15 45 0.15 46 0.15 47 0.15 6 0.37 > 2.6 > 9 1 1 cation 1 18 hydrophobe 1 2 cation 1 2 donor 5 1 3 4 7 11 rings 5 2 3 6 12 16 rings 6 1 4 5 10 14 15 rings 6 12 16 17 19 20 21 rings 6 3 4 5 6 8 9 rings > 21 > 0 > 4 > 0 > 0 > 0 > 1 > 1 > 0008DAB900000002 > 77.9221 > 46.247 > 10064457 181 18337116773067851602 10165383 225 17827666920792362509 104564 63 18123474878016869072 10498660 4 15553890967013831409 10863032 1 17774432897255015222 10948715 1 15482666866707974538 11471102 22 18186519882299477991 11640471 11 17775003522304445257 12011746 2 18113898221595662911 12236239 1 17703782604959648107 12633257 1 18041005033328076201 12716301 132 16082468009007112653 13132413 78 18271806761593720280 13134695 92 18336824195521461913 13140716 1 18192142905476533880 13583140 156 18411420627197253097 14787075 74 17192626513128840271 14790565 3 18411147939513581928 14817 1 11324233883618468423 14955137 171 18338817662048513354 15163728 17 15051181211005031752 15207287 21 11527943469782726052 15238133 3 18193016832548240425 15309172 13 18334572451589915210 15653759 3 17022902341499347443 15775835 57 18131632296380006065 16945 1 18408882945142813374 17357990 137 17774736310956309433 17980427 23 16917054581797195600 1813 80 17842570535099026478 18219364 16 18260816120597691774 18981168 100 17981602981155414744 19049666 15 17388807596473542167 20715895 44 17484812511569783009 21041028 32 18122904227076147434 22892500 29 18408599258363583237 23175994 123 18261957345185164880 23184049 59 18335698330232801090 23402539 116 15482660260990348577 23419403 2 17826505561619459606 23493267 7 16702300174231346055 23557571 272 15338833214128632053 23559900 14 16226885524242367858 2748010 2 17899393326028712654 3286 77 18334858372216174675 350125 39 18048039863188655578 4340502 62 18341342154200605163 474 4 18200023083505963864 568465 68 18186523185192619362 5845 1 8493002368608172042 74978 22 18197779001790473336 77492 1 17703497835785245291 81228 2 17179690255678526291 8272917 22 18269841921867540219 9981440 41 16622330696552106808 > 422.21 5.78 2.53 1.68 2.53 0.56 0.53 0.46 -2.01 -2.09 -0.43 0.92 0.28 -0.27 > 936.63 > 226.4 > 2 5 10 $$$$