2734228 -OEChem-04262408373D 49 49 0 0 0 0 0 0 0999 V2000 4.7925 -0.3823 0.0251 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0679 1.7563 0.1013 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6488 -0.7468 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0572 -1.1273 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4848 -1.6504 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1366 -0.1565 0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8677 -1.2100 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5098 -0.5234 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0025 -2.1087 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5775 0.4747 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3921 -1.7380 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9716 0.1670 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0208 1.2089 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5558 0.7105 0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4671 -0.0292 -1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3695 0.9016 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6416 1.3251 -1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0199 3.1282 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6335 -0.7389 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4398 0.2823 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2920 -2.1392 0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0652 -1.1634 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4742 -1.6612 -1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2941 -2.6789 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8739 0.8624 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1732 -0.1621 1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8770 -1.1973 1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0407 -0.1805 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4651 -0.5369 -1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7876 -1.5328 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 -3.1461 0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0135 -2.0800 -1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6221 0.4880 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2830 1.4832 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1373 -2.4389 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4215 -1.8159 1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9144 0.1087 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2897 -0.8217 0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6932 2.2047 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1269 1.2364 1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 0.7417 1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7302 -0.8010 -1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3004 0.9024 -1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7388 -0.0778 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1063 1.6556 -0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0980 2.0535 -1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4864 3.7365 -0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4984 3.1847 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0396 3.5032 0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 14 2 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 2 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 M CHG 1 2 1 M END > 2734228 > 1.4 > 1 39 18 6 20 4 29 28 23 49 26 8 5 7 45 37 10 36 24 12 14 25 33 47 2 30 48 38 43 44 16 13 34 32 9 21 27 46 15 11 35 22 3 31 42 19 41 17 40 > 10 1 -0.76 11 0.51 14 0.65 15 0.2 17 0.2 18 0.51 2 -0.76 41 0.15 42 0.15 46 0.15 > 11 > 3 1 16 hydrophobe 3 1 2 14 cation 5 1 2 14 15 17 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0029B89400000001 > 3.0956 > 15.223 > 10066227 49 9799695896552375405 10411042 1 17834113049094141618 10638233 991 18202568371668007553 11315181 36 18411983539197523881 11719270 70 12179842788879009505 125118 31 18187929431043365525 13533116 47 17095797707742973338 13617811 41 15985387781005159177 13685833 64 9727633903997989711 13955234 65 17896028863387608642 14142895 15 18411980300238567703 14170010 4 18113902658729363989 14251732 16 18335986454188495427 14251757 52 18409444787279580689 14251764 18 11746939776957002611 14429380 56 18411127040122871021 14528608 73 18343302604353754622 14598715 104 17385991838206974885 15183329 4 18131636677410360537 155225 6 17898019177055217156 16079462 125 17821441353254656447 16120349 18 18410288108714366693 1754908 1 16660655034070364777 18335252 114 18343869901146161726 19427546 62 18410575089207011938 1979834 28 13840255984197848432 20157964 124 18410294683428692482 20281389 69 18187080620940639423 20554085 129 16588020208922223329 20621476 38 9439404631826842441 21049683 118 18041546057758834106 21344244 181 11455889178596281125 22224240 67 17168145620865342275 255183 451 17700424576886429022 270888 7 18194120944544776720 3472631 163 18200879568909861542 34797466 226 18131637755452277199 444735 82 18187368722894360421 44555599 121 18200600185835652713 445580 126 18342448271292611592 465052 167 8358263644317259194 5312510 48 18341894142674917488 59521099 67 17846497003318231808 59682541 35 17894638050714618713 59682541 52 16702026370081660412 60111433 81 18125721438061371284 6438161 24 12751240268413449790 6898599 12 18129377284015699703 > 360.47 25.89 2.37 0.86 53.82 1.12 0.11 15.47 3.76 -4.85 -0.29 -0.8 0.15 0.19 > 684.441 > 224.3 > 2 5 10 $$$$