131751669 -OEChem-03252305373D 81 84 0 1 0 0 0 0 0999 V2000 5.9779 -0.6362 -1.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2320 1.4889 -0.0740 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2327 0.3058 -0.3194 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0854 0.9229 0.5500 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5379 1.0649 -0.6665 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9837 -0.8710 0.2056 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5896 -0.3200 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0044 0.3265 0.2710 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0717 2.4062 0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5145 2.2803 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6471 -0.5782 -1.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1739 1.9991 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4983 1.4399 1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5204 -0.0475 0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0971 2.3033 -1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7963 -0.9363 -1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -1.9375 -0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4812 -0.5918 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8426 0.2804 -0.5870 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9364 -1.1657 -0.5054 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9848 -2.3583 -0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7275 -1.5753 1.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8507 -0.4852 1.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4089 1.1981 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0328 1.2027 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7739 -0.9384 -1.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4219 0.5553 -0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7072 -0.0166 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0771 -1.2715 0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2932 -2.3935 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3103 -1.6513 2.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8585 0.5873 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4659 1.4456 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9797 0.7698 -0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7345 3.4483 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0354 2.0735 1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8035 3.1919 -0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2000 2.1619 1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7026 -0.0952 -2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1855 -1.5245 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8264 2.7820 1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3844 2.4883 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2070 2.2725 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3855 1.0827 2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7702 1.7620 -2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5811 3.2550 -1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7863 2.5753 -1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1467 -1.8113 -1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4910 -1.5510 -1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9197 -2.8426 -0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9252 -0.0312 1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5667 -1.0500 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1486 -1.4305 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9972 -0.0786 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9514 -1.5115 -0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0529 -2.9008 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2857 -3.0672 -1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8768 -2.2654 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4919 -0.8773 2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5653 -2.1866 1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5203 0.2546 2.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9348 -0.5970 2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4177 -1.4464 2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4671 0.9171 0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1408 1.6858 -0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3278 1.9463 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9069 1.5944 -1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0361 2.0766 -0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3909 -0.6734 -2.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1712 -1.7459 -1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7588 -1.3872 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2917 -1.3439 -2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5476 -0.1738 -1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1715 1.3330 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6001 0.7019 1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5717 -3.1960 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3018 -2.8042 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1912 -2.0947 -1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3425 -1.9885 2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6359 -2.4634 2.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1379 -0.8158 2.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 72 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 18 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 10 1 0 0 0 0 5 19 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 22 1 0 0 0 0 7 16 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 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 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 20 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 17 21 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 27 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 28 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 29 2 0 0 0 0 28 75 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 M END > 131751669 > 0.8 > 1 10 12 13 15 11 7 14 8 18 19 6 17 5 4 16 2 9 3 > 15 1 -0.68 11 0.14 16 -0.29 20 0.28 27 0.14 28 -0.29 29 -0.28 30 0.14 31 0.14 4 0.14 48 0.15 6 0.14 7 -0.28 72 0.4 75 0.15 > 6 > 10 1 1 acceptor 1 1 donor 1 26 hydrophobe 3 14 23 24 hydrophobe 3 29 30 31 hydrophobe 4 19 25 27 28 hydrophobe 5 2 3 5 9 10 rings 6 2 3 4 7 11 16 rings 6 4 6 7 8 12 13 rings 6 6 8 14 17 20 21 rings > 31 > 7 > 1 > 0 > 0 > 0 > 1 > 1 > 07DA5EF500000001 > 121.6776 > 50.859 > 10076449 9 18340779195039609398 10554248 39 11169914974434552930 11135609 12 18261959660198963355 11578080 2 15431186705877940716 117089 54 17912935972062741094 11963148 33 18334849511446598267 12120059 9 18191843713728760463 12166972 35 17676491661428106341 12236239 1 18336824199869326220 12422481 6 17846500310257926383 12516196 113 18335138683003637789 12522641 126 17972601258496160045 12778500 126 15554451790716035922 13224815 77 18263355911839828264 13533116 47 17632570548781151288 13673619 4 18040999570857805125 13685833 64 18411982464221407623 13782708 43 17821725057524959667 13914758 101 12031791353233019767 14251764 18 17346594197399500255 14294032 229 14763529066179490347 14341114 176 18059853943814482132 14849402 71 16701729583631293785 14955137 171 18341613746199201941 15131766 46 12461843400941345514 15183329 4 17561359587107087061 15352257 5 18334296491910485971 15721738 202 17989207027648038842 18335252 98 18410014347098096838 18608769 82 18408884066039905763 20105231 36 18130797762802216638 21150785 3 15936413355544917383 21267235 1 18131071485969060318 21623969 137 18413109463824832211 21781051 124 18338249240000938318 22122407 14 14404897063717860163 22149856 69 18201447947343255481 2260408 40 17059794242873150007 23522609 53 17916046648970400737 23559900 14 18201142330429551368 23576562 1 7997387397116330187 24771750 20 17972890425622472668 25222932 49 18186791500553494187 2747138 104 18343023285086532561 3178227 256 18272936037360240163 3383291 50 18041001795556588883 34797466 226 17313394400727941894 350125 39 18060131033645751904 404807 78 17241059802199798187 4093350 32 16200436866677983982 4340502 62 17822286864795735530 46194498 28 18113614595320846604 465052 167 18344146977316706046 5104073 3 17916016872282910130 5381727 24 17966968327957809890 57724786 102 13829263105392620266 59682541 35 18412255160633242520 59755656 215 18343298132886481598 6004065 56 13912617081672655303 6009941 240 18261672585534756649 8863177 126 18261959656495099683 9962374 69 18267297820039896567 999808 66 18335145298023653915 > 632.1 19.27 2.47 1.6 17.93 0.26 -0.28 -10.17 -3.9 0.58 -0.13 0.32 -0.42 1.81 > 1315.396 > 359.9 > 2 5 10 $$$$