16678941 -OEChem-04242400413D 51 55 0 0 0 0 0 0 0999 V2000 -4.6252 3.9754 1.1057 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9523 3.7338 -0.6173 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6567 -3.3345 0.8248 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0082 2.5679 -0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8470 2.0736 0.9237 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3951 3.8598 -0.3941 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7456 3.6847 1.1598 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 -1.7795 -0.4063 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8528 -1.0556 -0.2960 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7005 -2.1800 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3675 -3.3186 -1.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5447 -2.3298 -2.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5586 -1.0704 -0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5269 -2.5001 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2926 0.2443 -0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6293 -1.3582 0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1141 1.2371 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4467 -0.3347 0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1633 0.9551 0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8833 -1.8469 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1051 3.0745 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0325 -2.7264 1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0569 -1.1545 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2856 -2.7998 1.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3225 -2.0021 1.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0705 -0.2879 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6649 -2.0835 2.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2426 1.0018 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8777 -0.7414 -1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2209 1.8371 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8558 0.0941 -1.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0274 1.3833 -1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4007 3.1813 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4395 -3.3010 -1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9655 -4.3188 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0758 -1.6607 -3.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6043 -2.6840 -2.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4699 0.4865 -1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8306 -2.3822 0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4605 -1.1139 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2723 -0.5525 1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2803 -3.3734 1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4388 -3.4828 2.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6758 -2.8066 2.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9535 -1.1145 2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4216 -2.4072 1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6112 1.3521 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7569 -1.7436 -1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4837 -0.2598 -2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8007 1.9999 -1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5087 4.7645 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 14 2 0 0 0 0 4 17 1 0 0 0 0 4 21 1 0 0 0 0 5 19 1 0 0 0 0 5 21 1 0 0 0 0 6 33 1 0 0 0 0 6 51 1 0 0 0 0 7 33 2 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 8 40 1 0 0 0 0 9 20 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 20 22 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 30 1 0 0 0 0 28 47 1 0 0 0 0 29 31 2 0 0 0 0 29 48 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 M END > 16678941 > 1 > 1 40 37 3 23 25 24 17 39 18 9 28 8 20 41 35 22 13 34 26 12 10 19 31 27 36 29 7 5 30 38 11 33 14 6 2 21 32 15 4 16 > 47 1 -0.34 10 0.03 11 -0.2 12 -0.2 13 -0.03 14 0.63 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.34 20 0.43 21 1.24 22 -0.15 23 0.31 24 -0.15 25 -0.14 27 0.14 28 -0.15 29 -0.15 3 -0.57 30 0.09 31 -0.15 32 -0.15 33 0.63 34 0.1 35 0.1 36 0.1 37 0.1 38 0.15 39 0.15 4 -0.36 40 0.37 41 0.15 42 0.15 43 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.5 6 -0.65 7 -0.57 8 -0.55 9 -0.62 > 7.2 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 3 6 7 33 anion 5 4 5 17 19 21 rings 6 13 15 16 17 18 19 rings 6 26 28 29 30 31 32 rings 6 9 20 22 23 24 25 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00FE801D00000001 > 99.5984 > 56.037 > 10864689 126 18267587905708961836 11135609 201 18262518237828575258 11331351 85 17905023878331859586 11399510 152 17459767934216435345 11505856 67 18340760525323903703 11720765 8 18058174908930864750 1200032 147 16371870602947769732 13627167 48 18130798866381880456 14187579 7 18270396229998537316 14251764 75 18268718212547330897 14347329 18 18059013882750555699 14429114 114 18338793515346950800 14739800 52 18336815511719971562 14790565 3 18409730634074361379 14848178 5 9223230728167795414 14849402 71 18113333116597183722 14932702 115 17989196040879486257 14950920 106 17386283169505875691 15001296 14 18337110072898160664 15238133 3 18341322298065798426 15289351 153 18193826262902321064 15513586 35 18334574672631423641 15575132 122 18341335518164421903 15968369 153 18050018971391810971 16708801 149 18055062169325800361 16991981 162 18060702805767467561 18393751 57 18337117757717993595 19304144 158 17701816820826089694 20691028 202 18341611473903124193 21120745 212 18196929088578693279 21223535 225 18340488958772934820 21302155 148 18410295766255816549 21756936 100 18408045130030927511 21774942 28 18341893039727931400 22122407 14 18334863766542254659 23191077 185 18341885342418991630 23516275 100 17477468176900997849 23569914 2 17342897630243184752 249057 25 18265309798898873703 2747138 104 18044110153260906131 2838139 119 18340203120093620150 312425 83 18130793395137078678 3552219 110 18261105340498456703 38570 142 18188506687332623686 44249763 50 17631158865792062562 508180 173 18341342128351225794 5104073 3 17894627041516577434 5223283 242 17842588191935933702 57591035 28 10718312713697304211 5951187 136 18341058437060821734 6058803 2 18264745749471111867 6201320 77 12749515272910971885 636775 72 18195246852968090744 7288768 16 17821734939976208995 7808743 9 18341891883706644863 7970288 3 8790300237140390713 > 625.27 17.99 5.38 1.68 4.31 4.24 -0.23 18.17 -1.06 -1.86 1.02 0.93 -1.19 -2.83 > 1401.701 > 333.2 > 2 5 10 $$$$