52914810 -OEChem-04252402303D 58 61 0 1 0 0 0 0 0999 V2000 -1.9250 -1.4454 1.0222 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1582 -0.6139 1.9313 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2496 -2.8151 1.3744 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 0.4801 -1.3338 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2064 -1.4136 -0.5189 N 0 0 1 0 0 0 0 0 0 0 0 0 2.2377 -0.5412 -0.2799 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4577 0.3284 0.2719 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2251 1.4288 0.1912 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2980 1.4519 0.3912 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2348 -1.7732 -0.6257 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3486 -2.6655 -1.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 -2.3048 -2.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9401 -2.0791 -1.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9493 -0.4743 -0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4432 -0.6056 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9999 -0.8639 0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2107 0.4860 -0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4520 0.7584 0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6214 -1.3558 0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4527 -0.7039 1.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9965 -2.0195 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1380 -1.2621 2.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1585 1.7796 -0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4261 2.3119 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6939 1.3743 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8410 -0.7428 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8791 0.6199 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9158 3.6734 -0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7034 2.7473 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3506 2.7752 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5159 3.4645 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5769 -2.3058 0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2859 -3.7186 -1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2806 -2.5281 -2.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6887 -1.3813 -3.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1461 -3.0890 -3.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7411 -1.4423 -2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3544 -3.0381 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 -1.4285 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5298 0.0857 2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8241 -1.6296 1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1339 -0.4475 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5308 -1.7275 -1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5149 -2.8953 0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0136 -2.3768 -0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0514 -0.4236 2.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1253 -1.5948 1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6064 -2.0913 2.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6201 -2.4203 0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 2.2754 -1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7590 -1.3222 0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8393 1.0900 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1511 4.2794 -1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7954 3.6438 -1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1930 4.1802 0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6369 3.2655 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3915 3.2826 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5048 4.5264 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 4 14 2 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 24 2 0 0 0 0 9 18 1 0 0 0 0 9 30 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 18 25 2 0 0 0 0 19 26 1 0 0 0 0 19 49 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 31 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > 52914810 > 1 > 1 24 43 63 74 84 75 66 70 50 38 95 37 97 51 30 48 23 71 19 7 28 46 31 85 40 92 54 9 25 88 59 79 96 58 86 22 53 65 6 94 16 5 72 69 14 61 81 17 4 45 39 98 60 12 76 87 3 49 77 42 27 78 62 41 68 13 2 33 90 55 83 89 82 80 18 56 11 93 67 26 20 29 8 10 34 52 91 73 47 36 15 64 35 32 57 44 21 > 33 1 1.45 10 0.42 13 0.36 14 0.57 15 -0.01 16 0.26 17 -0.09 18 0.31 19 -0.15 2 -0.65 23 -0.15 24 0.11 26 -0.15 27 -0.15 28 0.18 29 -0.15 3 -0.65 30 0.16 31 -0.15 39 0.37 4 -0.57 49 0.15 5 -0.85 50 0.15 51 0.15 52 0.15 56 0.15 57 0.15 58 0.15 6 -0.49 7 0.31 8 -0.71 9 -0.62 > 7 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 8 acceptor 1 9 acceptor 4 16 20 21 22 hydrophobe 5 5 10 11 12 13 rings 5 7 8 17 23 24 rings 6 15 18 19 25 26 27 rings 6 9 18 25 29 30 31 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 10 > 03276A7A00000001 > 76.1653 > 55.876 > 10675989 125 16389289748264564637 10763959 59 18269284473798938758 10764073 3 17826789240067452118 11370993 144 17894348908367015082 12107183 9 18043805377864516648 12107698 1 18334012787238755952 12128747 34 17967814899269036770 12403259 118 18411131403266252984 12422481 6 18337671914670190390 12467345 10 18186518787066896384 12596602 18 17894629300742682201 12892183 10 18041850639268965610 13402501 40 18342744039535867689 13583140 156 18194975260077352946 13911987 19 17560531693500783073 14251764 38 18339931394023005289 14950920 106 18040147444281230322 17980427 23 18334020501696657541 1813 80 14562531794954824766 20511986 3 18340195388925816344 21033648 29 17845070919013421970 21315764 268 18334293171252153524 21857420 4 12948088931552387635 22122407 14 18334020492521030536 23559900 14 18053673481660023559 2838139 119 18409725128358674821 3117164 225 18261672580506235122 3298306 158 18201997681819411075 3493558 16 18195815072001878393 3633792 109 17385988595311668523 437815 12 12035741898785879779 44249763 50 17558264595351927048 469060 322 17988075729495403959 5104073 3 18260557726917941113 513202 73 15937525940921208606 77296 10 18040436568763305435 9981440 41 18260838055808348811 > 599.3 14.6 3.88 1.67 7.56 2.5 -0.31 5.54 4.78 -0.18 -1.27 0.6 -1.49 -1.05 > 1282.472 > 335.6 > 2 5 10 $$$$