5775993 -OEChem-03282406293D 38 40 0 0 0 0 0 0 0999 V2000 -5.0037 1.3897 -0.0252 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1397 0.9542 0.3366 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1327 1.9934 -0.9313 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 -3.2261 -0.3469 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6284 -3.0499 -0.0598 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 -1.0850 -0.0209 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3302 -3.0731 -0.0704 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2806 -0.4452 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4583 -0.9737 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1581 -0.2550 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0589 -2.5002 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5935 0.4962 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2189 -0.7701 0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5607 -2.4455 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7830 0.7879 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5933 -0.2592 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8447 1.1127 -1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4702 -0.1536 0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6837 1.2081 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0988 0.6378 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3007 1.9788 0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1170 3.3240 0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4008 3.2796 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3713 1.0742 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8753 0.7545 -1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9841 -1.4913 1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3559 -4.0878 -0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5579 -0.7613 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0835 1.8440 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1605 -0.4130 1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9782 -0.4378 0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1822 0.8222 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8195 1.6231 1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4628 4.2146 1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0229 4.0340 -1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5421 2.1459 -0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2979 0.9087 -1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2353 0.5242 0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 2 10 2 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 4 11 2 0 0 0 0 5 14 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 27 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 16 2 0 0 0 0 12 17 1 0 0 0 0 12 25 1 0 0 0 0 13 18 2 0 0 0 0 13 26 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 21 2 0 0 0 0 20 24 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 22 23 2 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > 5775993 > 0.8 > 1 5 7 3 6 2 4 > 32 1 -0.36 10 0.62 11 0.69 12 -0.15 13 -0.15 14 0.62 15 0.08 16 -0.11 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 0.28 21 -0.15 22 -0.15 23 -0.01 25 0.15 26 0.15 27 0.37 28 0.15 29 0.15 3 -0.28 30 0.15 33 0.15 34 0.15 35 0.15 4 -0.57 5 -0.57 6 -0.24 7 -0.49 8 0.12 9 0.03 > 4.4 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 3 19 21 22 23 rings 6 6 7 9 10 11 14 rings 6 8 12 13 15 17 18 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0058227900000001 > 88.4036 > 45.687 > 10165383 225 18334866034607019460 10411042 1 17907016171546705262 10835480 77 18335415726566304725 12166972 35 18129095611174918802 12173636 292 18051408775775055788 12236239 1 17273971351095066779 12390115 104 18052271879634541440 12403259 118 17970346142508506496 12403259 226 17826791430326504590 12403259 327 16226328226228485816 12633257 1 16226329329892382869 12730499 353 18410300215694203393 12788726 201 17131559341074919929 13140716 1 18337386154076000778 13533116 47 18410578340718093069 13583140 156 16806699902910860096 13878862 14 18263346045730621069 13955234 65 18337673018456076274 13965767 371 18116696582458898024 14170010 4 18341610374628411946 14251764 75 18192997234359579348 14461889 52 18261114136274201355 14790565 3 17977671131863997965 15342168 16 18410293648605104077 15475509 35 16588859067152701482 17810953 82 18409450301696302724 17844677 252 18267590109417093621 1813 80 17628086594308254654 18785283 64 18335981978357429394 19427546 62 18410294705489104411 19784866 34 18271239551428393288 1979834 28 18187652422405654357 20157964 124 18411136918642616433 21033648 29 18125432262513708872 21049683 271 18190188889015874438 21315763 129 18192711146850866349 22122407 14 18058185946733104425 22149856 69 18190203264666813009 23558518 356 18045216291880970058 23559900 14 18337111163814325715 23845131 108 18335138743218199971 335352 9 18411984650898026750 34797466 226 18060426785900434637 350125 39 18337113367110962204 4340502 62 18411984684798601535 44555599 121 18057328280730320633 474 4 18412826884519079336 495365 180 18412821382744984080 5104073 3 18333737901406548723 621550 34 18187642462692421389 6327066 14 18265331892347619204 633830 44 18201723937778467877 7808743 9 17832146392021697924 8272917 22 18341897350840965927 9999458 23 18335422318301926022 > 454.6 12.35 3.84 0.89 19.67 1.19 0.01 -9.9 1.14 -5.78 -0.25 0.13 -0.28 0.51 > 990.78 > 244.9 > 2 5 10 $$$$