51743376 -OEChem-05032421263D 72 73 0 1 0 0 0 0 0999 V2000 -0.3559 -0.6159 1.8290 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 1.6035 1.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2042 2.8211 -1.5637 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5316 0.1616 -0.3416 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0324 0.9489 -0.0751 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5577 0.0552 1.1480 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8828 0.0166 -0.6689 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3555 -1.2075 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0559 -0.1734 0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8586 0.4720 2.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8363 -0.9613 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3479 -1.4150 -0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3564 0.6850 -1.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0134 1.7185 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 0.9556 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5317 -2.2570 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 -2.3101 -1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1268 1.7479 3.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9049 -1.8368 0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3981 2.1858 -1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4011 1.4745 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6585 3.2058 0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0086 1.2810 2.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6642 -3.6269 -1.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9912 -2.0166 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3415 -3.1538 0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2211 -4.0488 -0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6342 -1.8814 -2.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4215 3.0985 -1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6874 -5.4569 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8178 4.3765 -1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4683 4.1537 -1.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8989 0.8929 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 0.3890 -1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2725 -1.9544 1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8894 -1.6686 -0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5780 -0.3304 3.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9347 0.6382 2.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9174 -0.2202 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3436 -0.5454 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 0.2825 -1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 0.3547 -2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3533 0.3905 -0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0207 -2.6879 -0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4718 -2.9930 0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3583 2.5660 2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4381 2.0554 4.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0423 1.6110 3.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0266 -1.1797 1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1737 2.0423 0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4305 1.7705 -1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6715 0.4130 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4425 3.8231 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5562 3.5180 -0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7240 3.4599 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8044 1.7883 2.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 0.2018 2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0697 1.5079 2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5695 -4.3296 -2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0833 -1.3093 -1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4687 -2.9551 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5399 -1.6137 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7731 -3.4706 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4450 -1.7419 -2.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1071 -0.9766 -3.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7802 -2.6494 -3.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4720 2.8732 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8599 -6.0923 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0762 -5.8491 -1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4981 -5.5282 0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3049 5.3395 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3907 4.8016 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 15 2 0 0 0 0 3 20 1 0 0 0 0 3 32 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 43 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 33 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 34 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 10 18 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 16 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 16 25 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 24 1 0 0 0 0 17 28 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 26 2 0 0 0 0 19 49 1 0 0 0 0 20 29 2 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 27 2 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 27 30 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 32 2 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 M END > 51743376 > 1.2 > 1 43 54 26 31 9 41 52 38 35 2 24 55 14 48 32 28 45 56 51 46 13 18 40 22 37 34 60 36 5 33 20 17 59 44 12 10 53 49 11 39 15 30 21 27 6 25 19 23 8 7 58 57 16 4 47 29 50 3 42 > 30 1 -0.57 12 -0.14 13 0.48 14 0.3 15 0.57 17 -0.14 19 -0.15 2 -0.57 20 -0.04 24 -0.15 26 -0.15 27 -0.14 28 0.14 29 -0.15 3 -0.28 30 0.14 31 -0.15 32 -0.01 4 -0.66 43 0.37 49 0.15 5 -0.73 59 0.15 6 0.06 63 0.15 67 0.15 7 0.5 71 0.15 72 0.15 9 0.57 > 13 > 10 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 5 donor 4 14 21 22 23 hydrophobe 5 3 20 29 31 32 rings 5 6 8 10 11 16 hydrophobe 6 12 17 19 24 26 27 rings > 32 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 03158A9000000001 > 76.1978 > 50.751 > 10906281 52 17823432637532275717 11578080 2 17682990720310144652 12608794 3 17695074293128097049 13149001 5 17686619039703716212 133893 2 17843392991291901320 140371 6 18188499094104334985 14856354 85 17459190854221848192 15775530 1 18192713345505064908 16728300 4 17753012126398091458 18365409 1 17553480688789047047 20600515 1 16323656080901562648 20775438 99 17905007436811201205 229495 10 18271791402953797375 22956985 138 18337671902403480082 23419403 2 17905346038873887904 23559900 14 17324366212667030526 25222932 49 16557623235331427007 255183 313 17982990517985850296 3380486 77 16515684476490401129 469060 322 18051382331297495431 5171179 24 18193837050757582642 6004065 56 18044369659701294067 621550 34 18411133653776238575 70251023 43 18189624839213481579 7399639 24 18411407428050894668 9981440 41 18051094130803698912 > 630.97 9.15 6.34 2.38 9.56 2.26 0.49 3.36 2.61 -3.54 -2.92 0.81 -0.99 1.77 > 1296.727 > 364.3 > 2 5 10 $$$$