10569 -OEChem-05092405343D 52 54 0 1 0 0 0 0 0999 V2000 -5.1400 -1.0270 -0.6742 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2234 -2.2012 -1.0532 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6439 0.9523 0.2523 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5781 -0.2963 0.0536 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8040 0.5022 -0.2088 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1217 -0.0412 0.0631 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1374 2.1112 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4720 1.1850 -0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1316 -1.4609 0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6250 2.4111 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2356 -0.8327 0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5994 1.4524 1.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8988 1.5650 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3514 -1.6960 0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7716 0.0772 1.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2551 1.0991 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7992 -1.2163 -0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6525 -1.1578 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5936 -0.3045 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0397 -0.6938 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5193 -0.6160 -1.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8933 0.1880 0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3585 -0.6297 -0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7579 0.3335 -1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9455 1.8651 -1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5749 3.0291 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5298 1.4573 -0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3396 0.9377 -1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6192 -2.3962 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4137 -1.2748 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9001 3.2196 -1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8424 2.7789 0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5776 1.7381 2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1823 0.7108 2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0159 2.3546 1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 1.7753 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6350 2.5097 -0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6944 -2.6335 1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8497 0.2683 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6604 -0.8471 2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3662 0.8949 2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0025 1.8222 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2387 1.1424 -1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9426 -2.1540 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1636 -1.7317 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5970 -1.7769 -1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5276 0.4106 -2.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8879 -1.2201 -2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5426 -0.9998 -1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4825 0.2362 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0006 1.2099 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9054 -0.2260 0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 46 1 0 0 0 0 2 17 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 18 19 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 M END > 10569 > 0.6 > 1 3 4 2 > 15 1 -0.65 11 -0.14 14 -0.29 16 0.14 17 0.66 18 -0.15 19 -0.28 2 -0.57 20 0.14 38 0.15 44 0.15 46 0.5 5 0.14 6 0.06 9 0.14 > 3.4 > 7 1 1 acceptor 1 2 acceptor 3 1 2 17 anion 3 20 21 22 hydrophobe 6 3 4 5 9 11 14 rings 6 3 4 6 7 8 10 rings 6 5 11 13 16 18 19 rings > 22 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 0000294900000001 > 60.7467 > 35.61 > 10062212 137 18187918418061104731 11046707 91 18272087210204726079 11089746 13 12324242802137623414 11315181 36 18201442446455363472 11578080 2 18058145346180628985 121448 382 18335138674292403810 12166972 35 16950849218638672999 12236239 1 18273498983224467843 12403259 415 18408323281024542032 12403260 363 18260543433609612260 13140716 1 18117288153456799226 13224815 77 18341886394353007088 13288520 33 17989208144218332799 13583140 156 15357699716389697904 13862211 1 18334009497747656650 14251751 93 18412257320316054951 14787075 74 18342171228468987992 14790565 3 17619911656272772649 15163728 17 15069441758506773999 15196674 1 18261952938801900810 15209289 33 18335423464920426706 15788980 27 18334014977999013854 16752209 62 18334009489083726218 16945 1 18187925122752967065 17349148 13 18260830393369946482 18186145 218 18341892991412289240 19862831 5 18409732850551409264 200 152 18202281403121877288 20300324 65 18411135822713624044 21033648 29 12829494787337223756 21267235 1 18409735088393173663 21637258 2 16773789329642787839 21709351 56 18040432170716943884 221357 26 18411134740540212205 22393880 68 18336259046924560884 23379529 103 18057047015236368694 23402539 116 18261387845390721580 23402655 69 18261952934100901148 23557571 272 18131634465116807990 23559900 14 18340759429484679272 2748010 2 17396988332483304065 2838139 119 15068886552052548071 2871803 45 18335128826354224581 296302 2 14345799344416089672 3286 77 17632293540095655457 34934 24 17969778575834454849 350125 39 18334018267754714529 5104073 3 18188770518520028728 59755656 215 18335136475570114295 633830 44 16443910427640363416 9709674 26 18337394945567794944 > 441.01 10.7 2.12 1.24 10.14 0.41 0.14 -2.16 -2.66 -1.66 -0.2 -0.1 -0.05 -0.14 > 928.936 > 244.7 > 2 5 10 $$$$