68937409 -OEChem-04192420523D 51 53 0 0 0 0 0 0 0999 V2000 5.6327 0.2150 -0.0542 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9970 1.8717 1.2832 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 -0.8385 -0.3236 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5449 -2.9575 0.9909 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9321 -2.8671 -0.4279 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2808 1.6142 -0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6397 1.5129 -1.1790 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5718 1.8583 -0.8181 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3029 -1.0412 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9621 -1.6176 -1.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8335 -1.9752 0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8028 -0.7786 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7229 1.5649 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2693 0.1678 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8515 0.6398 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1744 1.8420 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0633 0.6947 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1736 1.7512 0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4481 1.7587 1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3502 -0.5926 0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0434 -1.7719 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7355 -0.5001 -0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2373 -1.7252 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 1.5974 -0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6959 3.0428 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8874 2.9965 -0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3134 -2.9142 1.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6216 -3.5482 -1.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6608 -2.4215 -1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0317 -0.8476 -2.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9655 -2.0601 -1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5049 -2.8380 0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8340 -2.3919 0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8277 -1.4588 1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3872 -1.6988 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1335 -0.0715 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0435 -0.3197 0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0956 2.2072 -0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0498 1.9617 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8198 1.8509 2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4195 -0.5812 1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6733 -0.4823 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3898 1.5412 -1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1929 3.9868 0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3432 3.9035 -0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0655 -3.9448 1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4113 -2.3518 2.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4925 -2.5472 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2512 -4.4399 -1.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 -3.8592 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8325 -2.9087 -2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 14 2 0 0 0 0 4 21 1 0 0 0 0 4 27 1 0 0 0 0 5 23 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 19 1 0 0 0 0 7 24 2 0 0 0 0 8 17 2 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 29 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 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 25 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 24 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 68937409 > 1.2 > 1 8 19 37 60 52 59 11 63 88 78 29 82 36 10 28 61 57 48 84 26 74 16 53 62 31 24 33 42 13 32 38 49 41 45 25 73 12 75 66 50 20 72 2 70 56 77 17 51 18 81 69 9 76 27 89 54 58 68 64 46 3 90 15 30 55 79 40 4 71 14 80 22 83 85 65 5 43 21 44 47 34 35 6 86 87 23 39 67 7 > 30 1 -0.43 13 0.32 14 0.66 16 0.08 17 0.31 18 0.06 19 -0.3 2 -0.14 20 -0.15 21 0.08 22 -0.15 23 0.08 24 0.14 25 -0.15 26 0.16 27 0.28 28 0.28 3 -0.57 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.36 6 0.31 7 -0.71 8 -0.62 9 0.28 > 8 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 4 9 10 11 12 hydrophobe 5 6 7 18 19 24 rings 6 15 17 20 21 22 23 rings 6 8 15 16 17 25 26 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 041BE6C100000001 > 97.5177 > 50.786 > 10074138 170 15896696023480825080 10369192 42 12685390530164080504 10693767 8 17695611237318882919 11315181 36 17989204811603890272 11796584 16 18341612556345321024 11809386 21 18333729109022989363 12760667 363 18340772627960942795 13761468 95 16663444360839759765 14211702 104 18272658930945622398 14251740 79 18407761434782205401 14251751 18 18341895212105527460 14347332 77 18411135874559323191 14461889 52 18343292679501667368 14866123 147 18412552029115535819 14910302 57 18334283284395706500 14931854 50 18187351160757242799 15064986 266 18188502366616375929 15183329 4 18113896031589395408 15250474 111 18262233301603855626 15322534 239 18259985967902517906 15510800 12 17988934357270148982 17492 89 18265895937501558349 17627616 140 18043529408878507314 17857418 61 18334576798824520208 18393751 57 9727091883979332525 19377110 9 12607399962713981180 19958102 18 18114172051588407671 20775438 99 16974740704742491071 21703447 108 18195234736358570344 22393880 68 18335132085912941248 23428019 142 17967819361798619306 23559900 14 18340760524548697008 23572383 38 18201443519759591302 249057 3 18261675874456845549 25122255 55 18201446861117222100 3004659 81 18260264166272348696 3383291 50 18410012156491352755 376196 1 14183999439673608857 397830 11 18130493220289154808 4073 2 18335703858415101312 44062 13 18411418406003075629 463206 1 18125441071201326167 484985 159 18060146436020461433 5085150 59 18340474570031482946 508706 21 18333734636609410883 5104073 3 17846785138750189945 559249 180 18336544923889412713 5718773 13 18129656542910533311 58260988 521 17896059706338408761 59755656 520 18270401573703530745 6431902 208 18341893017403957526 70634741 139 18409737291933105072 7970288 3 17980757461441729951 9709674 26 18264771137106311169 > 531.94 16.49 4.12 1.25 30.22 1.6 0.02 9.59 4.13 -6.01 0.08 -0.19 0.67 -0.14 > 1145.062 > 295.3 > 2 5 10 $$$$