5284208 -OEChem-03232313083D 79 82 0 1 0 0 0 0 0999 V2000 0.1340 -1.8480 -0.7784 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8816 1.9087 -1.7382 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2244 -1.6936 -2.3615 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8215 0.4102 1.0767 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3963 0.1688 0.5341 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5762 1.0908 -0.2383 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9754 1.1563 0.3937 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5834 -0.2864 0.4308 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0254 -0.2948 1.0718 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6751 0.4073 -0.3114 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1641 -1.2679 0.5253 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6068 -1.3172 1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9458 0.6989 0.2875 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2106 2.3907 -0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8985 2.1523 -0.3348 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6709 1.9326 -0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3360 2.1120 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6833 -1.7065 1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6217 0.6048 2.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9838 -0.0913 0.2846 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3513 0.1706 -1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9787 0.1247 2.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0433 -2.2030 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9734 -1.2208 -1.0422 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1608 0.2530 -0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8938 -1.5954 0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 -0.2210 -0.1740 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6732 0.1340 -1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0754 -0.3773 -0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5440 0.3032 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1158 -1.8957 -0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6926 0.6777 -1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8734 1.5249 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6868 -0.6182 -0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5448 -0.0722 -1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 -1.9342 1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5733 -1.1689 2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9961 -2.3274 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8845 0.8038 0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 3.0358 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1239 2.9641 -1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5166 3.1705 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0357 2.1597 -1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3043 2.4752 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3554 2.5726 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9752 2.7340 -0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0494 -2.4466 1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6102 -1.6769 1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0737 1.5984 2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3069 0.6366 2.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 -0.0905 2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1804 0.4158 1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5093 0.1275 -1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 0.8598 -1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9915 0.1957 2.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5053 1.0961 2.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4404 -0.6093 3.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1420 -2.3725 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5322 -3.1825 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9348 -1.1694 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -2.7552 -0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9682 -0.1819 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2078 1.3404 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6895 0.9754 -1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 -2.1494 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8679 -2.0374 0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3242 -1.7991 1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5415 -1.2998 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -2.5717 -2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7230 1.2250 -1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4189 -0.2702 -2.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7951 1.3727 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7612 -0.0975 -1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6272 0.1693 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0964 -0.1298 1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3553 1.3815 0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1495 -2.2333 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5493 -2.2313 0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7134 -2.3989 -1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 61 1 0 0 0 0 2 15 1 0 0 0 0 2 64 1 0 0 0 0 3 24 1 0 0 0 0 3 69 1 0 0 0 0 4 27 1 0 0 0 0 4 72 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 23 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 52 1 0 0 0 0 21 24 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 25 27 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 28 1 0 0 0 0 27 68 1 0 0 0 0 28 29 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 M END > 5284208 > 1 > 1 2 > 12 1 -0.68 11 0.28 15 0.28 2 -0.68 24 0.28 27 0.28 3 -0.68 4 -0.68 61 0.4 64 0.4 69 0.4 72 0.4 > 7.2 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 3 29 30 31 hydrophobe 5 5 6 10 14 16 rings 6 5 6 7 8 11 12 rings 6 7 8 9 13 15 17 rings 6 9 13 18 21 23 24 rings > 31 > 11 > 1 > 0 > 0 > 0 > 1 > 1 > 0050A17000000001 > 115.5453 > 71.168 > 10299344 5 18342737430134547703 10693767 8 18337950087245188350 11578080 2 12613623279825396108 11719270 70 18202280308338403031 11963148 33 18335127701205980619 12166972 35 18201720647659952569 12236239 1 18202844357866261681 13533116 47 17561081402312558930 13617811 41 16660646254202189380 13782708 43 17561079198667438111 13835254 42 18130504146196125112 14170010 4 18113333133144225397 14251757 52 13695588853885180271 15183329 4 18333730222052410977 15475509 35 16271925957538978350 16090146 7 18201453479446314163 17349148 13 17989212529696323112 20028762 73 18341327821056279903 2026 5 17914620454394855046 20771845 171 17385727941883085858 21150785 3 15864075364619746271 21267235 1 18408041788962355441 21344244 181 18131355197949434766 21781051 124 18337117855890577699 221357 26 18335984190629661692 22149856 69 18343588439223138865 22956985 138 16986049890318590590 23522609 53 18192458314521410293 23559900 14 18336549404130977336 23569917 315 18272093807818994519 23569943 247 18056486041010334827 255183 451 18122906430632779834 3004659 81 18187080663452683365 335352 9 18261110794415039502 34797466 226 18413105082805261492 3633792 109 18342178864477826080 4073 2 17313949757036648731 4340502 62 11095882670339855860 59755656 215 18186519886515324071 9831232 110 18271807856842107783 > 614.49 20.26 2.23 1.57 40.42 0.26 -0.21 -7.11 5.26 -2.16 0.5 -1.98 -0.22 0.21 > 1273.132 > 348.8 > 2 5 10 $$$$