73774674 -OEChem-04242412293D 46 49 0 1 0 0 0 0 0999 V2000 -1.4356 2.0054 1.5051 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9472 -2.3678 -0.4391 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -3.3780 -0.7875 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4471 -2.9342 -0.5961 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8552 -0.0184 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -0.0221 0.7496 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0356 -0.1531 0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1150 -1.3632 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4192 0.8427 0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 -1.2465 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9158 0.9841 1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 -1.2383 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5602 0.6987 -1.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3719 -0.2679 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0343 1.2306 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7699 -0.0615 2.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3439 -2.3746 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4188 -1.6916 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8774 1.3659 -1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6798 2.2288 0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 2.4994 -1.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1684 3.3624 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6324 -1.0657 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 3.4976 -1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6663 -0.5327 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3156 -1.9306 -1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5139 -1.9677 0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7651 0.4132 1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8525 1.8469 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0929 1.6549 -1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8837 0.0896 -2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4949 0.9098 -1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9305 0.6740 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6427 -0.7714 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7143 -0.8985 -1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8425 -0.0413 2.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3113 0.7749 2.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3695 -0.9796 2.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9665 -4.2274 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 -3.5213 -0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3764 0.6020 -1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8263 2.1709 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2435 2.6050 -3.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6711 4.1400 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 4.3802 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5829 -0.0585 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 10 1 0 0 0 0 2 17 2 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 3 39 1 0 0 0 0 4 18 1 0 0 0 0 4 40 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 24 2 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 25 3 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 73774674 > 0.6 > 1 2 3 4 > 29 1 -0.57 10 0.03 11 0.49 12 -0.12 15 -0.14 17 0.49 18 0.16 19 -0.15 2 -0.62 20 -0.15 21 -0.15 22 -0.15 23 -0.06 24 -0.15 25 -0.18 3 -0.45 39 0.4 4 -0.5 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.18 6 0.42 7 -0.12 8 0.14 9 0.06 > 2.2 > 10 1 1 acceptor 1 25 hydrophobe 1 3 donor 1 4 donor 3 2 3 17 cation 3 5 13 14 hydrophobe 5 3 4 12 17 18 rings 6 15 19 20 21 22 24 rings 6 2 6 7 10 12 17 rings 6 5 7 8 9 10 11 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 34 > 0465B65200000001 > 89.025 > 52.571 > 10863032 1 18194683897932874077 10930396 42 18044344250996116112 1100329 8 18341327907039807570 11370993 70 18196930200257278100 11578080 2 17338685216497074592 11640471 11 17319567286038701557 12035758 1 18263061319526736848 12035759 4 18268731517970476292 12422481 6 17973689702161993264 12788726 201 17681264469975102218 13132413 78 18057889043405092856 13134695 92 18041275487387101548 13140716 1 18267870651768768459 13149001 5 17750258982930085610 133893 2 17969530188832319881 13583140 156 17748543740844096811 13681431 1 18262534584494884020 14170010 4 18411695474617445745 14181834 199 18335706061026162860 14713325 29 17249216164369698802 14787075 74 17346020247755350282 14955137 171 18051729635528043834 15463212 79 17107072430839884428 1601671 61 18409726236349285206 16945 1 18343310240468029410 17357779 13 18192415382048548477 17492 54 18187943784828921508 17980427 23 18131068195143429168 1813 80 18262521364437866834 18769570 83 17169543009063553116 18785283 64 18261968439222749557 19591789 44 16898777688156715883 20642791 178 18337399330270481272 20691752 17 18046639901413724898 20739085 24 17838647481684218059 20905425 154 17550116200413918334 21304253 335 18130791113944460929 21330990 113 18269552746219988410 21524375 3 17826793947288317393 22149856 69 18270684303269413579 2334 1 17981887758835595962 23419403 2 17410450387512288218 23558518 356 17973436891111440771 23559900 14 18342448279186077289 25222932 49 15258272130284353407 3380486 145 17976552606511637008 350125 39 18265619972988980879 394222 165 17971179576633009881 4409770 3 17109589779526997399 46194498 28 18260260846457619845 5845 1 17900556574812963924 59554788 191 18338232786139703438 6443956 14 18339361851220827636 6992083 37 17766578853832952793 7364860 26 18411699915207681833 7495541 125 17821738247047973739 81228 2 17539990376752503256 9981440 41 17470729274560597416 > 493.68 6.92 3.83 1.51 5.62 0.63 -0.1 -0.36 0.26 -3.83 1.44 -0.07 0.79 -0.57 > 1091.842 > 263.2 > 2 5 10 $$$$