66988893 -OEChem-04262420443D 84 87 0 1 0 0 0 0 0999 V2000 4.1194 3.1730 -0.8246 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7950 3.0302 -0.6353 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3827 2.2849 0.8800 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6431 -1.2575 0.7400 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8287 -1.6854 2.7507 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9532 -4.1858 -1.3063 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5448 -1.0227 0.9274 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9679 1.8958 0.8337 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3236 0.9932 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9957 0.3544 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9759 3.0629 1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2783 0.8000 -0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 -0.7639 0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2114 1.0873 2.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 -0.0592 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6573 1.8071 -2.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4621 4.1013 2.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5791 1.9308 -1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3034 2.4617 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6367 -0.1464 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.5474 1.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1977 -2.0517 1.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4092 2.7335 -3.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0440 2.2653 -3.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3816 0.3785 -3.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4481 5.2242 2.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 -1.1394 0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5373 -2.1328 1.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9182 -2.2485 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3011 3.7391 -1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6985 -2.7000 -0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1579 -2.4479 1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2180 -0.2290 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 -3.3509 -1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1778 -3.0989 0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9580 -3.5504 -0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7112 -0.3767 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3465 -1.1556 -0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4638 0.2648 0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7346 -1.2930 -0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8518 0.1274 0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6599 -4.6209 -2.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4871 -0.6515 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0408 0.2141 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 1.5786 -1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0273 2.6598 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7482 3.5884 0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2818 0.8230 2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7879 1.6772 2.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8211 0.2063 1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 3.6312 3.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4162 4.5341 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1027 0.6273 -0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6036 -2.7658 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2824 3.7678 -3.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 2.4235 -3.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3504 2.7327 -4.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2506 3.2970 -2.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8309 1.6358 -2.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1328 2.2156 -4.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 0.0274 -2.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1210 -0.3300 -2.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4270 0.3250 -4.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2824 5.7478 1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8082 5.9533 3.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4868 4.8357 2.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0818 -2.9177 2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7576 4.4492 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0087 2.9484 -1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0137 4.2741 -2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7382 -2.5650 -1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3501 -2.1078 2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8976 -0.2891 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9964 0.7685 0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -3.6773 -2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1413 -3.2521 1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7715 -1.6629 -1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9812 0.8723 1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2293 -1.9000 -1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4379 0.6263 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.1043 -3.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4400 -3.7759 -3.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8645 -5.3739 -2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5678 -0.7587 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 30 1 0 0 0 0 2 18 2 0 0 0 0 3 19 2 0 0 0 0 4 27 1 0 0 0 0 4 33 1 0 0 0 0 5 21 2 0 0 0 0 6 36 1 0 0 0 0 6 42 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 17 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 21 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 20 27 2 0 0 0 0 20 53 1 0 0 0 0 21 29 1 0 0 0 0 22 28 2 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 28 67 1 0 0 0 0 29 31 2 0 0 0 0 29 32 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 34 1 0 0 0 0 31 71 1 0 0 0 0 32 35 2 0 0 0 0 32 72 1 0 0 0 0 33 37 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 36 2 0 0 0 0 34 75 1 0 0 0 0 35 36 1 0 0 0 0 35 76 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 77 1 0 0 0 0 39 41 2 0 0 0 0 39 78 1 0 0 0 0 40 43 2 0 0 0 0 40 79 1 0 0 0 0 41 43 1 0 0 0 0 41 80 1 0 0 0 0 42 81 1 0 0 0 0 42 82 1 0 0 0 0 42 83 1 0 0 0 0 43 84 1 0 0 0 0 M END > 66988893 > 1.2 > 1 27 34 21 24 25 5 30 10 28 31 33 2 11 3 13 29 19 23 12 26 4 17 32 6 14 9 7 22 20 8 15 16 18 > 48 1 -0.43 10 -0.18 12 -0.09 13 -0.24 15 -0.2 16 0.06 18 0.6 19 0.66 2 -0.57 20 -0.11 21 0.57 22 -0.18 27 0.08 28 -0.15 29 0.09 3 -0.57 30 0.28 31 -0.15 32 -0.15 33 0.42 34 -0.15 35 -0.15 36 0.08 37 -0.14 38 -0.15 39 -0.15 4 -0.36 40 -0.15 41 -0.15 42 0.28 43 -0.15 5 -0.57 53 0.15 54 0.15 6 -0.36 67 0.15 7 0.33 71 0.15 72 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 0.06 80 0.15 84 0.15 9 0.18 > 14 > 14 1 14 hydrophobe 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 4 16 23 24 25 hydrophobe 4 8 9 11 17 hydrophobe 5 7 10 12 13 15 rings 6 29 31 32 34 35 36 rings 6 37 38 39 40 41 43 rings 6 7 15 20 22 27 28 rings > 43 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 03FE2B5D00000001 > 143.9365 > 71.337 > 10165383 225 18262234555703248360 10816530 90 16950853603715607119 11297750 10 18042675127150631788 11607047 141 18130233670524234643 12741549 16 18058718097117064386 13383668 262 17274260706872764223 13617811 41 17022625256106132462 13835254 42 18334008368530681765 15444296 9 18114732828816047036 16728300 4 15480703001407835823 18365409 1 17549556110513571008 21033648 29 17902505218544830769 21583282 1 18336557121791849830 24180151 248 18186805751450103180 24771293 8 17969216905960571189 255183 451 18201163139931053430 27425 322 17627787840245705524 394071 54 17967531320238561257 4066623 53 18040436547262062854 4093350 32 18343579655424629339 513532 50 18271256009943064381 70251023 43 18264208023822859034 > 844.72 18.97 6.05 2.87 53.31 1.8 2.06 -12.14 0.76 -15.28 0.46 -1.69 1.54 3.07 > 1810.121 > 468.9 > 2 5 10 $$$$