219095 -OEChem-05082421583D 51 54 0 0 0 0 0 0 0999 V2000 -5.9294 -3.3388 1.7414 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8677 -0.1457 -1.0489 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9477 -1.2309 -1.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0303 -1.2350 -0.3887 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3356 -1.7751 1.7383 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4073 3.6352 0.4856 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1933 1.3038 1.1242 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5775 1.4355 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7233 1.8622 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2567 2.5637 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7993 3.2387 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2403 0.1985 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8457 1.2019 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5382 0.2073 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6420 -1.0918 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 2.4981 1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9419 3.9898 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9954 1.9398 -1.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0407 3.3131 -0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3187 -1.0205 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2675 -1.9434 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8236 -0.8954 -0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1809 -1.1840 0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8954 -2.1140 -1.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4178 -2.4373 -2.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0402 -0.6855 0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5453 -1.8429 -1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0050 -1.4440 1.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5101 -2.6015 -0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7399 -2.4021 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6369 4.5854 0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 -1.9331 0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3950 -1.2123 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1053 3.3591 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9777 5.0596 -0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8686 1.4553 -1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9423 3.8687 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0588 -2.9418 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1731 -1.6455 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7919 -1.1606 1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2968 -0.1420 0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8351 -2.6717 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2105 -2.6476 -2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0908 -1.1406 -2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6832 -2.4903 -3.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6711 -2.4565 -2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8506 -3.3032 -1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4682 0.0394 1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3682 -1.9993 -2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1704 -1.2809 2.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0751 -3.3445 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 13 1 0 0 0 0 2 22 1 0 0 0 0 3 15 1 0 0 0 0 3 25 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 20 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 31 1 0 0 0 0 7 14 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 18 2 0 0 0 0 14 20 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 M END > 219095 > 0.8 > 1 25 23 20 19 16 14 27 13 17 22 9 21 18 2 24 10 26 7 28 3 5 15 11 6 4 8 12 > 35 1 -0.18 10 -0.15 11 -0.15 12 -0.14 13 0.08 14 0.4 15 0.42 16 0.16 17 -0.15 18 -0.15 19 -0.15 2 -0.17 20 0.63 21 0.28 22 0.08 25 0.28 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.56 30 0.18 31 0.27 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.43 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 0.03 7 -0.62 > 7 > 11 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 acceptor 3 21 23 24 hydrophobe 5 6 8 9 10 11 rings 6 22 26 27 28 29 30 rings 6 7 8 10 12 14 16 rings 6 9 11 13 17 18 19 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 000357D700000001 > 100.1755 > 56.008 > 10675989 125 16683156242405135844 10906281 52 17912362035265958188 10928967 22 18411698802943793982 11991303 11 17896314711025661061 12107183 9 18341345426954687571 12422481 6 18202570596540122843 12553582 1 18121210154588678397 12633257 1 18342470209837840425 12788726 201 18260828172645820058 12988421 55 16624014006031595016 13140716 1 18342168947340693953 13540713 4 18340188752948506472 13631057 29 18114183021346656594 13690498 29 18409453565960729198 13726171 33 18198366008378699628 13785724 45 18264781016163899715 14117953 113 18201714060013544807 14251757 5 18122623856001289212 14363568 33 18198624522148691192 14790565 3 17037817513479628629 14848178 96 9617865809579503386 15064986 96 17845954990823527591 15324884 4 18127947807156483816 20739085 24 18198916987904066103 20775530 9 18335133219858082499 221490 88 18411693284290100728 22182313 1 18271789234338561464 23466295 7 18337677408155206705 23559900 14 18197760155822807392 3737641 26 18337393862798530977 437795 150 17840891589982246854 5309563 4 18335420218421750955 56633871 153 18270683211572350959 57816373 69 18194975251915731547 9709674 26 18268972263583090269 > 585.82 11.58 5.03 1.62 6.22 3.81 -0.19 -14.53 2.49 -3.69 -0.09 -0.21 -1.08 3.01 > 1281.845 > 320.4 > 2 5 10 $$$$