28417 -OEChem-05042406333D 52 56 0 1 0 0 0 0 0999 V2000 5.2669 -0.9766 -0.7049 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5816 0.1560 0.7908 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0520 -1.1220 0.5146 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1717 0.7469 0.2625 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8681 -0.3556 -0.5661 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7606 1.0790 -0.2411 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1147 -0.2115 -0.1815 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6065 0.0283 -0.6329 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0245 -1.6391 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2741 -0.3721 0.1111 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5693 -1.4075 -0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 1.8640 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 2.1918 0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5725 1.1355 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1711 1.2908 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0154 0.0045 -2.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2856 2.5130 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4308 -1.2852 -0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7143 0.2953 -2.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2890 -1.0766 1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4102 1.3608 0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8396 -1.0017 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2480 0.2319 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9910 -1.8002 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3011 -1.6498 2.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0512 0.3900 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8205 1.4376 -1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1589 -0.4932 0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9929 -2.0005 0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4696 -2.4447 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5474 -1.2644 -1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0113 -2.3305 -0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0893 2.4897 1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1439 2.5192 -0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7261 3.1036 0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0862 1.8967 1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2149 1.5354 -0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0953 1.3219 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6399 0.8893 -2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4858 -0.8217 -2.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0596 0.2041 -2.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2348 2.9374 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7087 3.2960 0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9873 -1.8065 0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3910 -1.9841 -1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 1.1329 -2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4180 -0.5784 -2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7457 0.5339 -2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7926 2.2635 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1376 -0.7785 -0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1075 -2.8390 -0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3108 -2.1582 3.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 50 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 3 24 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 26 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 25 3 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 M END > 28417 > 0.6 > 1 > 18 1 -0.68 10 0.48 15 -0.28 17 0.14 18 0.18 2 -0.02 20 -0.2 21 -0.11 22 -0.18 23 0.09 24 0.14 25 -0.18 3 -0.41 49 0.15 50 0.4 51 0.15 52 0.18 8 0.14 > 1.6 > 9 1 1 acceptor 1 1 donor 1 25 hydrophobe 1 3 acceptor 5 2 3 22 23 24 rings 5 4 5 10 12 14 rings 6 4 5 6 7 9 11 rings 6 6 7 8 13 15 17 rings 6 8 15 18 21 22 23 rings > 25 > 6 > 0 > 0 > 0 > 0 > 1 > 1 > 00006F0100000001 > 80.5116 > 45.855 > 10319926 262 18057034710581846010 10366900 7 17894921719528217018 11089746 13 14117516536896919586 11578080 2 17896017953922691885 11796584 16 16298381396760737995 12107183 9 17764878996024088059 12166972 35 17894354384408067916 12236239 1 18113623357116679852 12403259 118 18130783430559425561 12422481 6 17989209200832983183 12553582 1 18272079500722534316 12596602 18 18260822675456212368 12633257 1 18412832408316734707 12788726 201 18410300176697067960 12839892 36 18341886355656610003 13140716 1 18128530651128868402 13224815 77 18412543206408826988 13533116 47 17822005389639755226 13544653 18 18114187458047587225 13583140 156 17896295005361752494 13675066 3 17418092105005036780 13862211 1 18342175596524658807 14178342 30 18055915390385390360 14341114 176 18412269457904065577 14341114 328 18413110558735407851 14787075 74 18409734001423303161 14790565 3 17403740445895434080 14955137 171 17775292676598375800 15196674 1 18342742926859425169 15788980 27 17022619771601407903 15927050 60 17408242928867613885 17349148 13 18186522089891627610 17492 89 18264766567525099202 17857418 61 18187078447175783939 17959699 21 10519991473496437931 1813 80 17894919537653318845 18681886 176 18341619231025030252 19141452 34 17561084739254455951 1979834 28 17561089111124961542 19862831 5 12612754609804663317 200 152 14345793864085318869 20028762 73 17988640865308000511 20261772 1 17917710218710181958 21033648 29 16773791455440453507 21267235 1 18342469139721050807 21421861 104 18336265635262117770 22122407 14 14045752534197745899 22182313 1 17702389454949887381 23402539 116 18272085015940700751 23522609 53 18044689479371109364 23557571 272 18059866021199111028 23559900 14 17984711012759235766 23569914 152 14133503354582717475 239999 70 18272660064806321916 2838139 119 10375871840499033779 3004659 81 18334017185285201860 3411729 13 18056475278175284128 350125 39 18343587352180109652 3680242 22 18408889512068889611 3886686 26 17185861802003820378 392239 28 18412831291503834403 4340502 62 17749382720261690128 465052 167 18409451388528451714 5104073 3 18342172250138636880 6823239 73 17988659458283701660 > 497.77 11.78 2.16 1.48 5.49 0.62 0.12 -4.52 -3.7 0.1 -0.48 -1.41 -0.45 -0.61 > 1092.179 > 267.4 > 2 5 10 $$$$