7040525 -OEChem-05042418593D 47 49 0 1 0 0 0 0 0999 V2000 -1.1985 -0.6292 1.8312 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1384 2.7991 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0004 -2.0640 0.5118 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 -0.7622 -0.4602 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4848 0.1950 0.2476 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6058 -1.6999 -0.4243 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9330 -0.9913 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5698 -2.5982 -1.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9367 -1.5990 0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1138 0.2493 -0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 -0.2998 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2183 0.6794 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1597 -0.9458 0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3368 0.9027 -0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3597 0.3051 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1156 1.9821 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7984 -1.1539 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8172 3.0396 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2254 -1.4904 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 4.3719 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7426 -2.6403 0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9864 -0.6416 -0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7762 5.0092 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0822 -2.9559 0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3258 -0.9572 -0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7208 4.0095 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8737 -2.1144 -0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4467 -2.3375 0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2097 -0.4001 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7017 -2.0180 -2.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6088 -3.1194 -1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3638 -3.3518 -1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7913 -2.5735 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3413 0.7308 -1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9566 -1.4114 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4940 1.8751 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3123 0.8133 0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2189 0.8807 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 2.2675 0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4373 4.8420 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1409 -3.3028 1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 0.2468 -1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9604 6.0648 -0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5092 -3.8564 0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9404 -0.3070 -1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7922 3.9948 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9161 -2.3609 -0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 18 1 0 0 0 0 2 26 1 0 0 0 0 3 17 2 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 29 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 10 14 2 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 12 16 2 0 0 0 0 13 15 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 40 1 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 22 25 2 0 0 0 0 22 42 1 0 0 0 0 23 26 2 0 0 0 0 23 43 1 0 0 0 0 24 27 2 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 7040525 > 1 > 1 15 9 20 13 24 4 19 17 16 14 7 2 23 21 27 18 3 11 5 8 12 25 26 28 22 6 10 > 42 1 -0.57 10 -0.15 11 0.62 12 0.12 13 -0.15 14 -0.15 15 -0.15 16 -0.11 17 0.54 18 0.09 19 0.09 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.01 27 -0.15 29 0.37 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.54 6 0.44 7 -0.14 9 -0.15 > 8 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 2 18 20 23 26 rings 6 19 21 22 24 25 27 rings 6 7 9 10 13 14 15 rings > 27 > 1 > 0 > 1 > 0 > 0 > 1 > 4 > 006B6E0D00000001 > 73.9681 > 40.599 > 10050765 1 18267021855400822263 10411042 1 18338235960341659162 10940486 97 18059564849455460742 11045515 52 18334293124370990492 11135609 187 18122350344358720996 11265709 11 18340487772839565234 12107183 9 18342747278378487353 12166972 35 18202279217426739675 12516196 113 18410011005365854666 12553582 1 18339909446698178046 12788726 201 18045495318525511578 13004483 165 18340196376620574938 13540713 5 17915737794394342319 13590594 115 18337679607379312313 138480 1 18410572920601286228 14117953 113 18129666296506852390 14347332 77 18050854312962828702 14931854 50 18119842268478678876 14955137 171 18410578366345647487 15021287 119 18342175562207241711 15042514 8 18051693248348872888 15198563 99 18195813955674541444 15439362 3 18265332995959054753 15664445 248 18271540735994058542 15775530 1 17608383663465181058 15927050 60 17980202212353581718 16087824 20 18050567344717742989 167882 2 18193841663705413224 16992727 255 17753610144301438349 17492 89 18267582606072596575 1813 80 18201168671685277046 20238998 120 18342172233497149232 20286276 3 18194403522806109383 20832881 197 18333732394683611075 21049683 271 18187657928453111396 21285901 2 17773039657114491902 2132832 1 18059584567797977497 21781055 127 16557653901271293707 23559900 14 18411975901521961755 23566358 27 18267018551995582167 23576562 1 18339913909864817279 244849 19 17823995626060743131 24771293 8 18128518544555116848 24771750 20 18045797937805620668 3004659 81 18041562438780157914 340366 18 18201996659844275727 3534868 343 18190472562942195574 5081480 168 18334569161919293477 532947 4 18194688292296724360 5385378 56 18195532712383555681 6287921 2 17898289665631366413 6443956 14 18409729603714934860 7164475 11 18121500151234301830 9981440 41 17617370027691196313 > 528.08 13.46 5.41 1.02 8.93 9.13 0.04 -10.57 1.42 -6.88 0.28 0.37 -0.47 -0.32 > 1145.434 > 286.7 > 2 5 10 $$$$