16376440 -OEChem-03292405433D 33 35 0 0 0 0 0 0 0999 V2000 0.8189 0.1883 0.2671 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0589 -2.8987 -0.9456 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8592 1.8910 -0.9573 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9590 2.6119 0.8460 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5296 0.7503 0.9490 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8679 -0.7580 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1829 0.3660 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5955 -1.1064 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8726 -1.7800 -0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8969 -1.0336 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6072 -1.6708 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2415 -0.7938 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 1.5117 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2780 0.1413 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2503 1.5018 0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9361 0.3607 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7351 -1.6057 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4974 0.7442 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3356 0.1719 0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9544 -1.0029 1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9458 2.4108 -1.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6874 -2.7019 -0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7659 -1.6721 -0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3246 2.3873 0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5935 0.5405 -1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0209 0.3687 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4511 -2.5209 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5979 -1.4593 2.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9063 2.4362 0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9733 0.2162 1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3924 3.3243 -2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8115 1.7224 -2.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9945 2.7007 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 2 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 15 1 0 0 0 0 4 29 1 0 0 0 0 5 19 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 22 1 0 0 0 0 12 16 2 0 0 0 0 12 23 1 0 0 0 0 13 15 2 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 16 26 1 0 0 0 0 17 20 2 0 0 0 0 17 27 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 28 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > 16376440 > 0.6 > 2 3 8 5 4 1 7 6 > 30 1 -0.16 10 0.03 11 -0.18 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.57 20 -0.15 21 0.28 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.36 30 0.45 4 -0.53 5 -0.53 6 0.09 7 0.08 8 0.09 9 0.47 > 2.2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 1 6 7 8 9 rings 6 10 14 17 18 19 20 rings 6 6 7 12 13 15 16 rings > 21 > 0 > 0 > 1 > 0 > 0 > 1 > 15 > 00F9E27800000002 > 70.8403 > 40.701 > 10 15 18188207714622005176 10319926 262 17968085396662806066 10411042 1 17695359075172298382 10608611 8 18408603630508343871 10646746 165 18186801344486128438 11370993 144 18268440040289265585 11543360 7 13110678402151444210 11595378 159 17095232605720545081 12236239 1 16558752278494738851 12403259 415 18409450284737583516 12507560 40 18333733485584270023 12769317 202 18201712960158583224 12892183 10 17748820830458588490 13402501 40 18408318878635558349 13583140 156 17096903915276964772 13675066 3 18335143111236375650 14178342 30 17385727993316867211 14848178 96 17845928666958863152 15196674 1 18271246118179895330 15961568 22 17750242563529043900 18186145 218 18060144288405061094 19433438 28 18259988175551909778 19784866 34 18060416967061850986 20645477 56 18335706022661724319 20645477 70 17917435276653470598 21033648 29 18411124840482826600 21065199 12 18259987075972074123 21315764 268 18333724732483300588 22122407 14 17560539334627541857 22849339 104 12967123952232180917 231179 274 18413108355612461078 23557571 272 17895484639158320013 23559900 14 17895764971679647671 335352 9 18272655654233865070 3524813 1 18409163294917486505 3545911 37 18410580573689493907 474 4 18202286926497572322 5104073 3 18408888446711493051 574716 61 15410319083120693265 633830 44 17489604367330221798 7808743 9 17977948209490997356 8272917 22 17988651739811310846 > 402.82 11.37 2.54 1.15 0.33 0.39 -0.17 5.32 2.54 0.64 -0.65 -0.92 0.35 2.45 > 894.389 > 216.2 > 2 5 10 $$$$