5110569 -OEChem-04242420263D 45 48 0 0 0 0 0 0 0999 V2000 -1.8158 -0.7780 -2.4020 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2324 -0.9429 -0.0477 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0837 2.4979 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2907 0.7841 0.0555 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5419 -0.5846 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3106 -0.2501 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9285 0.9809 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 -1.2369 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9125 -1.0289 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8859 -0.4283 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2986 1.7443 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8767 -0.0770 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5782 1.3450 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3090 -2.4835 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2110 -0.5186 -1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1768 -0.5105 1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 2.2733 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8822 -0.7739 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1730 -0.6916 -1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2073 -0.6832 1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 -0.3894 1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3493 -0.0354 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5963 1.2318 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3687 -0.9776 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8789 1.5608 -0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6510 -0.6485 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9062 0.6207 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 -2.3102 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0393 2.7943 0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9295 -0.3435 0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3980 2.0529 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7482 -0.4561 -2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6886 -0.4475 2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8961 -2.9821 0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9236 -2.9860 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3954 -2.6210 0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9688 3.1491 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7166 -0.7702 2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0261 -1.1246 1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5016 0.5215 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8032 1.9711 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1808 -1.9698 1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0775 2.5488 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4508 -1.3807 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9046 0.8768 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 17 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 17 1 0 0 0 0 8 28 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 32 1 0 0 0 0 16 20 2 0 0 0 0 16 33 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 5110569 > 0.8 > 1 63 48 56 80 6 36 3 32 51 42 43 47 70 54 2 50 31 82 68 77 45 7 39 62 61 55 38 67 59 44 72 76 40 83 66 81 52 57 69 20 5 65 46 35 25 41 22 19 9 30 78 21 10 64 27 74 12 26 11 24 16 58 8 60 33 4 71 34 13 75 79 73 23 29 18 28 49 14 15 37 53 17 > 40 1 -0.19 10 0.05 11 -0.18 12 -0.15 13 -0.15 14 0.14 15 -0.15 16 -0.15 17 0.59 18 0.08 19 0.19 2 -0.36 20 -0.15 21 0.42 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 37 0.06 38 0.15 4 0.33 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.2 6 -0.05 7 -0.24 8 -0.15 9 -0.09 > 5 > 7 1 2 acceptor 1 3 acceptor 1 4 cation 5 4 5 6 7 8 rings 6 10 15 16 18 19 20 rings 6 22 23 24 25 26 27 rings 6 4 5 9 11 12 13 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 004DFB2900000001 > 76.6529 > 35.624 > 100830 39 18335983082665613149 102385 1 14927002157300218355 10411042 1 18122345684830699962 11089746 13 18333168380253305915 11524674 6 13623534567542003881 11578080 2 13552627135839409332 11719270 70 17917430899934382102 11991303 11 17560514105852709359 12166972 35 18202565107477324281 12236239 1 17846217791382850166 13533116 47 17168417165265598978 13540713 4 15504035793737745723 13968360 50 17203331070447647111 14170010 4 18409449215338258080 14251764 18 18411418427535804501 14347424 109 18411132529317694736 14849402 71 18336270157821008253 14856354 85 14490198215614856667 14933364 13 18334576841515626377 15131766 46 18124311877244608316 15142383 8 18409446982007881612 15183329 4 16917349238318297637 15301273 46 17240481399243688335 15419008 47 17603861209321966357 15461852 350 16917345970196254629 1577012 14 17988637536380492574 15849732 13 18202565081190055205 18335252 114 18341041965460522525 19301679 30 18124591982532894314 20157964 124 18272656735922109942 20281389 69 18342457053841452433 20511986 3 17632285835472893976 21033648 29 18188480398074902416 21150785 3 14764628624919536345 21267235 1 18411704249726378358 21315763 28 18409449194074275203 21344244 181 12829482611490782832 21521721 280 8286190652515515854 21792934 111 18340195320491059376 21792961 116 17968649420743133926 22224240 67 17095241436547729107 23035841 295 13767926832020018195 23569917 315 17131841953917901367 23569943 247 17242161353900259763 249057 3 18343021116170408199 2838139 119 18344143696769352245 335352 9 18410295817937979046 4073 2 17895762914379711858 4325135 7 8646771096924475000 5758199 1 17095523985471855771 59755656 215 17603587391654642106 59755656 520 17967810579075808291 6691757 9 16200156529351246303 > 531.65 22.3 1.93 1.06 19.81 0.69 0.34 1.2 -1.23 -2.24 -0.02 0.75 -0.26 0.46 > 1180.645 > 286.9 > 2 5 10 $$$$