174174 -OEChem-05102418223D 44 46 0 1 0 0 0 0 0999 V2000 -0.3627 0.3694 0.8291 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6817 -0.5873 -0.9870 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7298 2.9774 0.2128 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2700 0.5499 -0.1920 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4977 -0.1941 -1.2050 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0753 -0.2608 1.0250 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8296 -1.6658 -0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2133 -1.7103 0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0131 0.1194 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6501 0.0458 1.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5755 -0.2876 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6777 0.7007 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7053 0.1329 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 0.8965 0.5049 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2072 0.1270 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9529 2.3125 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6767 -0.7645 1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8636 0.3421 -0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8510 -1.4701 0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0378 -0.3636 -1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5315 -1.2697 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7444 0.1034 -2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7917 -0.0180 1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 -2.3372 -1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6836 -1.9873 -1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2503 -2.0526 0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5830 -2.4053 1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4336 -0.4021 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8287 1.1910 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5769 1.1061 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4431 -0.5144 2.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3936 -1.3700 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7688 1.2985 -1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2092 1.2474 0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1989 -0.2481 -0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8222 0.9914 1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0378 2.3290 -1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7744 2.9019 0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1520 -0.9288 2.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5032 1.0133 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0262 2.5635 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2349 -2.1764 1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5647 -0.2130 -2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4448 -1.8204 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 16 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 M END > 174174 > 0.8 > 2 111 26 116 68 105 11 114 101 109 115 89 80 106 112 17 104 113 102 81 99 59 103 28 52 96 5 75 108 33 3 92 84 90 63 14 15 65 100 45 22 48 6 61 43 38 62 10 70 95 67 94 66 97 7 88 76 24 64 78 41 69 53 86 93 29 42 51 20 47 18 44 91 37 27 39 83 13 98 16 31 72 55 73 107 85 9 77 21 46 79 54 82 19 87 35 110 23 74 25 4 49 56 60 36 71 40 50 34 57 32 1 12 8 58 30 > 23 1 -0.43 11 0.28 12 0.27 13 0.66 14 0.2 15 -0.14 16 0.28 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 3 -0.68 39 0.15 4 -0.81 40 0.15 41 0.4 42 0.15 43 0.15 44 0.15 5 0.27 6 0.27 > 6.2 > 6 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 cation 6 15 17 18 19 20 21 rings 8 4 5 6 7 8 9 10 11 rings > 21 > 2 > 1 > 0 > 0 > 0 > 1 > 1 > 0002A85E00000002 > 54.3504 > 30.446 > 10090160 65 9727637193874347300 10366900 7 17530958116384611171 10498660 4 14201388396112652766 10670039 82 8213870335866915418 11315181 36 16988841687616493987 11405975 8 18411136974355800809 11796584 16 18114184116341985322 12166972 35 17846210094738327833 12236239 1 17775565347055380681 12403259 118 12031788037434261082 12516196 113 18410854365523528680 12553582 1 18410858750627128658 12596602 18 17846771940732264442 12616971 3 18060423560015933155 12670546 56 15195566775424332614 12760667 363 18189611649500602330 12788726 201 18117271463282803032 128620 24 11674876697254106387 12916754 54 18268147729210222319 13009979 54 17988659505027766808 13134695 92 18409445920871936988 13167823 11 18336545009783620323 13631057 29 10954043510484574905 13675066 3 16630528440220617094 13914758 101 17059774413125299257 14341114 176 18336270123671688225 14528608 73 11314310563760989186 14573314 32 16950282905836563214 15183329 4 18337388249777363445 15188451 53 17203032071814418839 15239154 128 11818987483089054934 15375358 24 11887963159056151293 15788980 27 17632576063070636383 17349148 13 17846505862769983455 17492 89 18125718135061845215 17844677 252 18408608079889026429 1813 80 18201165386325491452 18186145 218 17749659788143200657 18222031 100 18202001023604569620 19489759 90 16845571985601920859 19784866 34 8142086451087393656 200 152 18186522085992123874 20369508 70 18408039637373735352 204376 136 9583514317854822600 20645477 70 18336551598853841342 20832881 197 18260825973500582584 21250096 35 18409444769978327066 221357 26 18040711463665755485 2215653 11 18114174233753599279 22646028 1 18060700606317054170 22950370 63 18408889529443657726 23175994 123 18333453131541379989 23402539 116 18343018869775534961 23557571 272 16414931754955498977 23559900 14 18337666511585748089 26918003 58 17775564238885460843 2916195 48 12035740846513923230 3004659 81 17749389227084779218 314173 85 18202565055947875952 32948 21 17894909611746494420 3411729 13 17986379191817831592 34797466 226 15936703622219794190 351380 3 18341898485002709602 4325135 7 11527940166873805905 44062 13 18411695513399122439 465052 167 18413114969883345446 4990 188 15430036548290747434 5104073 3 17988927837763027083 5281201 14 17967815002169066317 542803 24 16877661258017376895 543368 44 13045952316976831215 559249 180 18201997712338090247 5924683 9 14045444683651985245 59682541 52 18188470416449704367 59755656 520 17458344122804048467 633830 44 17822002164140160837 6913067 236 11527944517601856569 7495541 125 18187087299208654722 7970288 3 18412544289105394454 8863177 126 18043542809345003115 960060 61 18041000648414418590 9841814 1 18337942468336683032 9971528 1 18273209820430721560 9981440 41 16979530151242848376 > 409.58 13.06 1.81 1.29 1.31 0.96 0.01 -4.64 -1.65 0.6 0.14 -0.14 -0.21 -0.19 > 869.412 > 228.6 > 2 5 10 $$$$