53677110 -OEChem-04252405033D 44 45 0 0 0 0 0 0 0999 V2000 -1.6079 2.0428 -0.0636 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -2.0853 -0.3791 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8461 -2.7954 0.8144 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0473 3.4277 -0.1829 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0696 2.8897 -0.0475 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4961 1.6808 -0.0596 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5758 0.5868 0.0591 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5382 -3.4033 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4406 -4.3568 -1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8681 -3.3696 -1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7546 -3.7990 1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6686 -0.5182 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0278 -0.0926 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2093 -1.9259 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7922 0.5419 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1384 1.2764 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1884 -1.0168 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4284 1.7184 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3130 2.0859 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8885 1.4432 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7866 2.3376 -0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3604 0.2912 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1567 2.0798 -0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7304 0.0332 0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6286 0.9276 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 -5.3083 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8109 -3.9314 -1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3149 -4.6175 -0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3518 -4.3516 -1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7225 -3.0359 -2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5565 -2.6528 -0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4029 -4.6809 1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1592 -4.0615 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2349 -2.9866 1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5542 -1.0994 1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0124 -0.6798 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9402 -2.0197 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0108 -0.3306 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4389 3.2384 -1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6999 -0.4145 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8561 2.7757 -0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0988 -0.8602 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6954 0.7275 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8719 3.9572 -0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 14 2 0 0 0 0 4 19 1 0 0 0 0 4 44 1 0 0 0 0 5 18 2 0 0 0 0 6 19 2 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 16 19 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 53677110 > 0.8 > 1 16 26 18 10 24 22 12 23 20 13 28 14 19 4 7 3 9 6 21 15 5 17 8 25 2 27 11 > 29 1 -0.08 12 -0.09 13 -0.18 14 0.81 15 0.1 16 -0.05 17 0.18 18 0.54 19 0.81 2 -0.43 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.57 38 0.37 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.5 5 -0.57 6 -0.57 7 -0.49 8 0.28 > 7 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 4 6 19 anion 4 8 9 10 11 hydrophobe 5 1 12 13 15 16 rings 6 20 21 22 23 24 25 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 03330C3600000001 > 76.2359 > 45.729 > 10050765 1 18122062002061483493 10411042 1 17545884192484808451 10616163 171 18265336299468731266 10940486 97 18191590967967862252 1100329 8 16899619312362138369 11014199 57 17328586632109483602 11370993 70 18412261744464626764 11578080 2 16735501963809895983 12107183 9 18117267065557960944 12173636 292 18267016335412733724 12553582 1 17112694246476696362 12788726 201 17976248355428740314 13004483 165 17477194398452128230 13140716 1 18048037376808812203 13402501 40 18341053991711894718 13540713 4 17971766476284363713 138480 1 17690561888337662806 14117953 113 18194674866207559486 14251757 5 18195538210379232188 14466204 15 18411978031488922945 14790565 3 18409732858952154360 15006816 218 18339924805616649422 15042514 8 17977389661483526179 15230672 131 18408329878938009622 15403338 16 17025980841182718954 15664445 248 17480306669341469815 15927050 60 18412546487980560935 16719943 64 18410011061479569200 16752209 62 18268981162865564714 167882 2 18266459806487985335 17093844 170 18340772538283444764 17859628 97 18408318874297789074 17913733 40 18270699588445480193 18785283 64 18120656829640792385 19591789 44 18410571816203535738 20028762 73 18057604476664398439 20554085 129 17986932129395150016 20642791 35 18052825736551087287 21033648 29 18129649919849579568 21478907 32 17691683815321025231 23366157 5 18044660793531653275 23419403 2 17391338616168848551 23559900 14 18124876759410436470 23728640 28 18267303325370233890 3084891 72 18413670201490567408 3091708 16 9192689615305441715 3298306 158 18341615893170614726 338550 245 18408325493037616630 3411729 13 18263925436850213801 350125 39 18338237184433705841 38695281 34 18412542080905933735 4017518 198 18202566164556328470 4214541 1 18335701684565836048 508706 21 18127703823308055110 5104073 3 18334855056291231800 5265222 85 18265908019793298892 532947 4 18268714909062982087 5385378 56 18269282257606649457 559249 180 18335415773293603552 59755656 215 18265332807085657813 6138700 20 18339362938464842438 7364860 26 18196652891572645007 9953998 17 18197189595972893408 9981440 41 18409450288905892251 > 484.01 9.99 5.43 0.85 4.63 5.66 0 -9.76 -0.25 -1.41 0.92 0.33 0.6 0.04 > 1020.726 > 273.4 > 2 5 10 $$$$