67106920 -OEChem-05042421583D 51 54 0 0 0 0 0 0 0999 V2000 -1.5296 0.7913 1.5663 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5929 -1.1476 2.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7169 -1.1375 0.1906 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6296 -0.4871 0.2321 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2166 -1.2340 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7172 -1.8958 -1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9656 -3.1596 -1.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9524 -2.2800 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4891 -2.8368 -1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6914 -2.0491 1.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9072 0.1511 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0773 -0.2099 1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -0.4586 1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4047 0.1042 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3524 1.2706 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3593 0.3123 -0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5846 1.4032 -0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2176 2.1503 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1226 -1.6779 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6688 -0.1253 -0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3572 -2.0858 0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1470 -1.2747 -0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7896 1.9684 -1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1222 3.1865 0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8923 2.8226 -1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9802 4.0406 0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 3.8588 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6104 -1.1799 -1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7887 -2.1222 -1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3401 -3.5356 -2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1289 -3.9503 -0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9604 -3.0576 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0912 -2.0088 -0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3350 -2.1036 -2.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9304 -3.7379 -1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3989 -1.5613 2.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2551 -3.0532 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7817 -2.1573 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7973 0.6510 1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9879 0.0485 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5263 0.8065 -0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8786 2.2053 -1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5034 -2.2638 1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2692 0.4700 -1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7803 -3.0060 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1406 -1.6262 -0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7309 1.1664 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8982 3.3417 1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6743 2.6844 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0548 4.8472 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8457 4.5241 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 4 19 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 6 7 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 42 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 22 2 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 67106920 > 0.8 > 6 17 40 31 5 11 41 36 26 2 44 23 38 18 27 13 1 25 22 43 15 37 10 42 28 21 3 33 32 8 12 29 14 4 20 35 7 34 30 9 19 39 24 16 > 32 1 -0.57 12 0.63 13 0.65 14 -0.24 15 -0.05 16 -0.2 17 -0.15 18 0.05 19 -0.18 2 -0.57 20 -0.11 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.66 4 0.33 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.3 50 0.15 51 0.15 8 0.3 > 5.2 > 8 1 1 acceptor 1 2 acceptor 1 4 cation 3 5 10 11 hydrophobe 5 4 14 15 16 17 rings 6 18 23 24 25 26 27 rings 6 3 5 6 7 8 9 rings 6 4 16 19 20 21 22 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 03FFF86800000006 > 76.5797 > 40.698 > 10305334 12 12226954426323670308 104564 63 18334858273115584477 11069576 57 16835979016763699623 11578080 2 18059278942367854552 12035759 4 17969492723752956025 12160290 23 18046038520113790833 12422481 6 17980229420934284147 12553582 1 18337952406326658882 12643181 29 17691974757376730846 12788726 201 18408605838327379186 13004483 165 18412260648989496992 13009979 54 17772767184536913219 13692114 37 18052802668809767729 13911987 19 17031383077038951412 14251751 93 18190743033616159054 14713325 29 18265623073781094043 14910302 57 17844827914254168302 14955137 171 18265632029500056411 16752209 62 18264755584865792548 17138139 8 17763417839882451133 17357779 13 18113617932161716708 1813 80 18270131230474501167 20600515 1 17559697180938347822 20602899 9 17770496439458591184 20626108 58 17916299626933567030 20775438 99 17190326249041461559 21634736 98 18260551142965093556 22907989 373 18339354154591726940 23419403 2 17416942063060935952 23559900 14 17203055174807234170 23598288 3 18263641771150233106 238 59 17182217453221859255 25147074 1 17823424799802133154 3027735 51 18128530466762065767 352729 6 17978794506404280904 38695281 34 17470442928890389188 4409770 3 18339635621152504901 463206 1 18265054806959334238 6287921 2 17035296320362923887 7164475 11 18335701603330033998 > 533.95 7.68 4.68 1.55 6.7 3.65 0.19 -6.05 -1.28 -3.77 -0.99 -0.62 -0.57 -0.79 > 1171.526 > 285.7 > 2 5 10 $$$$