1154287 -OEChem-05112416133D 44 47 0 0 0 0 0 0 0999 V2000 5.9612 0.2089 -0.3494 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.7326 -1.2585 -0.0257 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3675 1.0984 -0.6243 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9388 -0.6301 -0.1464 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6056 -2.3656 0.3147 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 1.7976 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6711 2.2771 1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1256 2.9627 -1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3254 3.4286 1.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1274 4.1116 -1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0132 4.5807 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6579 -0.2060 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 -1.2591 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8587 -1.9708 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5774 -1.2585 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1400 0.0516 -0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0888 -2.6622 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2998 -0.6042 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2568 -2.0120 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2716 -1.5732 -1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2866 -0.9434 1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6666 -1.5728 -1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6814 -0.9432 1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3715 -1.2578 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7091 1.1632 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3611 1.4564 1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6483 2.6177 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1324 3.3467 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1302 2.6152 -2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 3.0685 1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3282 3.7894 2.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4469 4.9501 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8593 3.8064 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9608 5.0380 0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7557 5.3578 0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1229 1.6978 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1020 1.0970 -0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0712 -3.7086 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1922 -2.5422 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 -1.8209 -2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7653 -0.7007 2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1923 -1.8197 -2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2249 -0.6978 2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0419 -1.4981 -0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 24 1 0 0 0 0 2 44 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 36 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 5 13 1 0 0 0 0 5 14 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 18 2 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 M END > 1154287 > 0.8 > 1 5 2 10 6 7 11 8 9 4 3 > 28 1 -0.11 12 -0.07 13 0.17 14 0.14 15 0.05 16 -0.18 17 -0.11 18 0.11 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 3 -0.85 36 0.4 37 0.15 38 0.15 39 0.15 4 0.33 40 0.15 41 0.15 42 0.15 43 0.15 44 0.45 5 -0.57 6 0.37 > 4.2 > 9 1 1 hydrophobe 1 2 donor 1 3 cation 1 3 donor 3 4 5 14 cation 5 4 5 12 13 14 rings 6 15 20 21 22 23 24 rings 6 4 14 16 17 18 19 rings 6 6 7 8 9 10 11 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00119CEF00000001 > 55.4559 > 45.788 > 10165383 225 16962143565646601989 10670039 82 18263380148567107732 1100329 8 18194405726018375962 11045515 52 18408880741919503671 11578080 2 17773004550114715241 12160290 23 17905354847682779461 12236239 1 18131354115770474443 12516196 113 18411136965185993987 12553582 1 18340477945801891990 12643181 29 17116639840297450526 12741549 16 17603856836717711109 12788726 201 18262231128065599778 13004483 165 18339353068133987755 13134695 92 18410008879536053623 13140716 1 18338517422016626161 13540713 5 17898577467438197546 13590594 115 18410296891991364281 13690498 29 18055650425548406838 138480 1 14879750348432675261 13899415 154 18339374070365679546 13911987 19 18042983123688006918 13965767 371 17410529514122323795 14347332 77 18269844116912827134 14955137 171 18196672867154873975 15439362 3 18050563251334036193 15927050 60 17476082805291741190 16087824 20 18266741269567030349 167882 2 17977103788307200029 16988056 13 18191565619192064397 17357779 13 18339066147217548845 17980427 23 17775297058176934201 1813 80 18271259282180811439 18785283 64 17901107743818525545 19427546 62 17400924094126469237 20510252 161 18338235968926182610 20600515 1 17968679166932550839 20642791 178 17467636331282570284 21049683 271 18189060969841094581 21641784 216 18188506700370201724 22907989 373 18196082253522444516 23175994 123 18260552246919374983 23352939 185 18201443609806023128 23402539 116 18342738528807912382 23558518 356 17973169422270677298 23559900 14 18116147960743340147 25147074 1 18043256730680282538 283562 15 18335422309954422090 3091708 16 9282449350755879225 350125 39 18338239246286981178 352729 6 17836916807215926686 469060 322 18335995207231540376 474 4 17981034542486775579 5104073 3 18192420872082798754 5171179 24 18128798889217599553 532947 4 17979915235423758548 7164475 11 18266177241080503854 7471813 234 18059287768968160897 81228 2 18192730959023267531 84936 182 17696474357861085793 > 479.04 8.93 4.92 1.15 4.29 7.63 0.07 -7.5 -0.6 -0.7 0.22 -0.7 0.48 -0.35 > 1034.501 > 269.7 > 2 5 10 $$$$