69994659 -OEChem-05092413153D 54 54 0 1 0 0 0 0 0999 V2000 0.8098 -1.0050 -1.1729 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4344 2.8395 0.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9350 -1.6073 1.6853 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7548 -1.5247 -0.5873 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6432 0.3833 -0.8614 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6810 0.1113 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7523 -0.9070 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2563 1.3420 -1.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3270 0.9055 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7341 -1.2428 0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8485 0.1774 -0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2965 2.1146 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3452 1.5910 -3.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7530 -2.3166 0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0544 0.6586 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9095 2.5957 0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0848 1.8675 0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7108 -2.6060 1.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 -0.0812 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5787 -2.1838 -0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3094 4.0633 1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5563 -3.3792 -1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0853 -0.5323 0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3289 -1.2638 0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4731 -0.5647 -1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1748 1.0366 0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1645 -0.2873 1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3199 -0.5292 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2603 -1.8316 -0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5429 2.3056 -1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1842 0.9050 -2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1696 -1.5818 1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2619 -0.3282 1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0431 0.6479 -3.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4440 2.1418 -2.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8711 2.1863 -3.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2323 -3.2400 0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3252 -1.9891 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0108 3.5256 1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0153 2.2625 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2696 -1.7076 2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4310 -3.3760 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1705 -2.9649 2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5607 -0.2830 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3772 -2.1121 0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3758 -2.3122 0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9792 3.8929 2.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6745 4.7817 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3093 4.5060 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2315 -3.2672 -2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5044 -3.4645 -1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3834 -4.3041 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8344 -0.3614 1.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7704 -2.0984 1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 20 1 0 0 0 0 2 12 1 0 0 0 0 2 21 1 0 0 0 0 3 24 1 0 0 0 0 3 54 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 13 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 14 1 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 16 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 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 23 2 3 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 M END > 69994659 > 1 > 1 7 31 36 4 8 35 34 22 24 13 33 3 28 37 25 5 30 12 32 26 39 2 21 15 38 20 11 29 9 14 19 17 10 16 18 23 27 6 > 21 1 -0.36 11 0.08 12 0.08 15 0.03 16 -0.15 17 -0.15 19 -0.18 2 -0.36 20 0.28 21 0.28 23 -0.14 24 0.71 3 -0.65 39 0.15 4 -0.57 40 0.15 44 0.15 5 0.14 53 0.15 54 0.5 9 -0.14 > 11 > 10 1 1 acceptor 1 13 hydrophobe 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 3 5 6 8 hydrophobe 3 7 10 14 hydrophobe 6 9 11 12 15 16 17 rings > 24 > 0 > 1 > 0 > 1 > 0 > 1 > 1 > 042C08A300000001 > 68.6125 > 50.826 > 11578080 2 16742564007010050924 12035758 1 18201431511047141594 12633257 1 18130511954351079991 12930653 34 18056762022675225332 13140716 1 18199456835281364006 14178342 30 18196379117372238220 14863182 85 18126592178392451487 15324884 4 17899662891130151397 15475509 84 17775016708255556249 20028762 73 17845370110514931855 20739085 24 18270130135500706585 21637258 2 17167852080586797962 34934 24 17627217962678775652 465052 167 18334299806997620794 5104073 3 18272651255180110689 621550 5 18187357775028042925 636775 8 18337680720488186630 > 470.43 11.57 4.07 1.84 3.21 1.58 1.2 -14.35 -7.22 1.57 -0.96 1.06 0.5 1.54 > 942.552 > 277.6 > 2 5 10 $$$$