444596 -OEChem-04252402103D 52 52 0 0 0 0 0 0 0999 V2000 8.4375 0.8905 1.4230 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5106 -0.8468 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9067 -0.1700 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8523 1.3022 0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4158 0.0330 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9330 2.0442 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6288 1.3339 -0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6593 -2.2123 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1568 -1.1042 1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1349 -0.6183 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6380 2.2488 -1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9559 -0.0169 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3688 -0.6061 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4281 -2.0281 -0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5303 0.0395 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8878 -0.4500 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9659 0.3029 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3711 -0.0953 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3266 0.7997 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6574 -1.4908 -0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8186 0.6442 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6181 -0.6829 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3124 -0.2607 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5036 1.4296 1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8573 1.7374 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7251 3.0338 0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4602 2.2101 -1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5435 -2.7494 0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7724 -2.0858 -1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8031 -2.8715 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0052 -0.1700 2.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9517 -1.6654 2.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2358 -1.6910 2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1647 -1.6230 -0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9169 1.7218 -1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1127 2.8666 -0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1657 2.9263 -1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9270 0.9787 0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4178 -2.4673 -0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0473 -2.0918 -1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1117 -2.6932 -0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4618 1.0646 0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0401 -1.4568 -0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7998 1.3173 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0099 1.7873 0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2482 -1.6360 -1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2114 -2.2328 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7211 -1.7277 -0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1372 -0.3381 -0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2120 1.3735 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0796 0.2279 2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1937 1.8220 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 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 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 M END > 444596 > 0.8 > 10 16 8 5 6 26 24 3 17 19 14 2 23 12 25 15 1 21 13 7 4 27 11 9 22 18 20 > 25 1 -0.99 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 -0.29 2 0.14 20 0.14 21 0.41 34 0.15 38 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.14 51 0.36 52 0.36 6 0.14 7 -0.28 > 5.8 > 6 1 1 cation 1 1 donor 1 14 hydrophobe 1 20 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings > 21 > 0 > 0 > 4 > 0 > 0 > 1 > 1 > 0006C8B40000000A > 49.2317 > 30.446 > 10 15 18334856147866317864 10411042 1 18049162465668988179 11315181 36 17168147870683906145 12091667 2 18409448106735490166 12596602 18 17967810536062364200 12616971 3 16371021693006033567 13073987 5 18187642458481895274 13288520 33 8790882982660902151 13403585 85 18334576832467100189 13964095 4 11455894658873770936 14251764 18 17749108916117831388 14729087 3 18130785655473713216 14844126 61 17750245854022508491 14849402 71 17532101660445245012 14933364 13 18411984654892209476 15716309 27 15068342319745449592 17093844 174 18410572894688674649 17780758 139 17240488022431178417 17844677 252 18410019827370813244 18927931 339 18186810188356937135 19377110 9 17095515176478224176 19489759 90 17749108893830494465 20281389 69 18342173376253212128 21033648 29 18272357694555545936 21150785 3 15482666887977271212 21315759 40 16008746918748962882 23035841 295 16008751320341562931 23198884 109 13901907804142650965 23402539 116 18040436607571095519 328310 630 16199868483612142920 4073 2 18187654617392444386 5104073 3 18188210879722602722 5364581 5 18190744321901223848 59682541 35 18411707608169147779 636775 72 18271806779185735065 9953998 17 18334577936611311929 > 427.19 21.45 1.99 1.08 39.8 0.06 0.35 5.3 6.4 -2.53 -0.43 -0.36 -0.06 1.47 > 849.097 > 251.3 > 2 5 10 $$$$