40838159 -OEChem-05042412023D 62 65 0 1 0 0 0 0 0999 V2000 -5.8867 -1.9323 0.1202 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0366 -0.4326 -1.4946 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1633 1.1999 -1.8616 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8455 -2.5967 -0.4054 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1443 1.9820 0.5659 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2039 -0.4692 0.2694 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0484 -0.4261 -1.2522 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8044 -2.9295 0.7907 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7476 -2.2414 -1.4609 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2806 -2.0375 0.6664 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9114 0.6834 0.2178 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2872 1.5503 -0.2162 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6870 1.0925 0.2198 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9141 -0.4237 -0.1140 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0587 1.4848 -0.4710 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1593 2.9844 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 -0.7325 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 2.9710 -0.1829 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6701 -1.3103 0.1892 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2790 -0.9869 0.4800 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1473 1.4430 1.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1382 0.6362 1.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6604 1.2164 1.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2007 0.1904 0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4349 1.1431 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1052 3.9619 -1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1068 -1.7966 1.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9220 -1.9412 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4055 0.3683 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8922 -0.2814 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1249 -1.7731 -1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9480 -0.5966 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3326 1.4874 -1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 1.6586 -0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0340 3.2769 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3680 3.6963 -0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6145 -0.7488 -1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4457 -1.4402 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1563 3.3081 0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5853 -1.4748 1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6282 0.8400 2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9337 2.4883 1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2719 1.6298 2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3163 0.1642 2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0286 0.0517 2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8826 0.9064 2.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1689 2.1775 1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6014 3.7522 -2.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8452 4.9839 -0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1858 3.9254 -1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5456 -1.2488 2.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0801 -2.0524 2.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5847 -2.7458 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1945 0.2445 -2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3637 -2.8313 -0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0883 -3.1483 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0265 1.2251 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2641 -0.9584 0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8807 -0.5237 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5249 -2.4923 -1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0298 -3.8793 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1743 -3.0453 -1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 54 1 0 0 0 0 4 19 1 0 0 0 0 4 56 1 0 0 0 0 5 25 2 0 0 0 0 6 30 1 0 0 0 0 7 32 2 0 0 0 0 8 61 1 0 0 0 0 9 62 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 26 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 24 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 29 2 0 0 0 0 25 30 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 31 2 0 0 0 0 28 55 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 M END > 40838159 > 0.8 > 1 4 11 8 10 9 12 6 2 5 7 3 > 29 1 1.51 10 -0.7 14 0.34 15 0.34 19 0.28 2 -0.34 20 0.28 23 0.14 24 -0.28 25 0.45 28 -0.29 29 -0.14 3 -0.68 30 0.34 31 -0.14 32 0.54 4 -0.68 5 -0.57 54 0.4 55 0.15 56 0.4 57 0.15 6 -0.55 60 0.15 61 0.5 62 0.5 7 -0.57 8 -0.77 9 -0.77 > 5.4 > 14 1 10 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 5 11 12 15 16 18 rings 6 11 12 13 14 17 19 rings 6 13 14 20 21 23 24 rings 6 20 24 28 29 31 32 rings > 32 > 8 > 0 > 0 > 0 > 0 > 1 > 6 > 026F240F00000001 > 83.9867 > 71.199 > 10076449 9 17989216954056041534 10366900 7 18040718065135802920 11963148 33 18409722971784964870 12236239 1 17095809815651106864 12403259 226 18341043026111768288 12403259 415 18271797966007288688 12422481 6 17632858650797558567 12623949 98 17846227656268907462 12788726 201 18113614582013594227 13224815 77 18264485079705476552 13402501 40 18412828001258516595 13631057 29 18335140873505459144 13673619 4 18201722863962920536 13690498 29 18411980234764181388 13782708 43 18202280294973329390 14117953 113 18412543241607686711 14787075 74 18113617893501638984 14950920 106 16487254413311530043 14955137 171 17917993905663940145 15021287 119 13973960995739283458 15324884 4 17984105293659345432 15788980 27 13398328154670269428 15927050 60 17548138191400448589 16087824 20 18335702686432549637 17349148 13 17531251616837292304 17492 89 18263919930428437874 1813 80 17748820835017507685 18608769 82 18413106186780538138 20028762 73 18059570364705483719 21033648 29 18268136588118447480 21267235 1 18413113878697680631 21774942 28 13190601833433829486 21796203 349 17975169657681446819 22182313 1 18198881691852765400 22393880 68 18193835943003731612 23559900 14 18410849923974008641 2838139 119 11025787713632999235 3004659 81 17822290227786536311 350125 39 18342741810304818440 4461854 278 18130239267215866327 46194498 28 18272092695637852572 484989 97 18272097042123942950 497634 4 18200881677454194305 5104073 3 18200867387992109930 59755656 215 18408598133156089159 7495541 125 18202562857040456944 > 608.17 14.22 3.47 1.43 4.8 1.34 -0.18 -10.91 1.68 4.39 0.53 -0.79 0.1 1.35 > 1296.07 > 342.5 > 2 5 10 $$$$