69777541 -OEChem-04262415183D 51 53 0 1 0 0 0 0 0999 V2000 0.5145 -0.3929 0.7243 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6854 -0.0084 -1.2843 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.6101 1.5597 0.0693 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2691 1.6638 -0.4680 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9903 -2.1716 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8425 -3.4426 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5580 -1.1514 -1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -4.4453 0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2299 -3.0601 0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8303 1.1102 -0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6343 -0.0283 -2.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7901 1.5222 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0349 1.8130 -0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9547 2.6369 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 0.8087 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1998 2.9279 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1596 3.3398 1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9591 1.1343 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6594 -0.5728 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3184 -0.1752 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6150 0.3923 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9642 2.0069 -0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0557 -1.8912 0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9471 -0.0030 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3949 -2.2592 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3415 -1.3136 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8513 -1.6919 0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9896 -2.4737 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9635 -3.9331 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6830 -1.6310 -2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5601 -0.8365 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8005 -5.3502 1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2040 -4.7426 0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 -4.0162 1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8055 -2.5062 -0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8112 -3.9569 0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1624 -2.4507 1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0333 -0.4053 -3.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2349 0.9731 -2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 -0.6838 -1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 1.5148 -1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 2.9685 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1369 3.4767 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2882 4.2074 1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4599 2.5374 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6008 -0.9306 0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7541 3.0455 -0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3236 -2.6400 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7080 0.7188 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6974 -3.2788 0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3886 -1.5919 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 15 1 0 0 0 0 3 18 1 0 0 0 0 3 45 1 0 0 0 0 4 21 1 0 0 0 0 4 22 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 46 1 0 0 0 0 21 24 2 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > 69777541 > 0.8 > 3 18 104 32 79 41 94 78 60 95 11 100 92 69 67 23 93 40 85 108 84 110 96 91 13 62 25 15 105 38 37 20 112 2 72 50 45 53 8 47 10 59 99 83 21 22 63 54 87 33 61 89 75 46 56 6 74 44 64 14 70 55 66 98 68 82 7 65 58 97 29 19 81 49 106 102 5 24 73 48 103 111 16 80 52 101 28 17 76 88 27 57 43 39 30 77 12 107 71 90 31 42 34 51 4 35 26 86 9 1 109 36 > 32 1 -0.57 10 0.1 11 0.37 12 0.09 13 -0.15 14 -0.15 15 0.54 16 -0.15 17 -0.15 18 0.12 2 -0.84 20 -0.15 21 0.31 22 0.16 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.55 4 -0.62 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 7 0.37 > 7 > 8 1 1 acceptor 1 2 cation 1 3 donor 1 4 acceptor 3 6 8 9 hydrophobe 6 10 12 13 14 16 17 rings 6 19 21 23 24 25 26 rings 6 4 18 19 20 21 22 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0428B88500000003 > 97.6055 > 40.627 > 10074138 170 16902960183344531552 11405975 8 18342181016588958505 11719270 70 18338792425221504856 11963148 33 18193267718335651058 12107183 9 18054800481542698625 12236239 1 16515952787730381945 12293681 25 17896339054124549179 12730499 353 18270406129845667040 12969540 37 18262513689837983794 131258 43 17701278932207892598 13533116 47 18409730664471337751 13955234 65 18343297110958708288 14068700 675 17972320604264435970 14251751 18 18336264531202431534 14347332 77 18410291372826247031 14910302 57 18113893845614630965 15927050 60 18125718135900374910 15961568 22 17897162652849070317 16991971 28 18201165339439801206 16992752 21 17979927017274101622 17492 89 18410291389330973979 17909252 39 18409173194474440491 19427546 62 17908422803284729104 19958102 18 18187356611539863567 20369508 70 18342460313906038470 20567600 347 18115584984502598562 20567600 70 18338232649085618674 20645477 70 17989215862185172484 21033650 10 16660641787658104685 22393880 68 17968087569894930903 23557571 272 17967244326060388893 23559900 14 18266446634150239027 23569914 152 17617062865306217031 239999 70 17988656236937241684 25222932 49 18128254695549591975 3004659 81 18186520968974014443 32027 91 18191856830252446623 3421961 26 18412260623420049464 345986 75 17489595545462264705 4073 2 18265902526413582497 463206 1 17974859371357908098 5104073 3 18201445757485005969 57527295 17 18264788579284887944 59755656 215 18338800129696572764 613672 6 17912356524996776966 621550 34 18338790251156293236 6433294 58 18411422821098152190 6669772 16 18339920540946395682 7399639 24 18198050572404664841 7970288 3 17977945683602373594 > 514.26 13.78 4.66 1.17 17.22 3.18 -0.44 6.57 0.24 -8.17 1.84 -1.1 -0.1 0.69 > 1101.059 > 284.7 > 2 5 10 $$$$