53465413 -OEChem-04242407573D 56 59 0 1 0 0 0 0 0999 V2000 -2.6896 -0.5212 1.3334 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1455 -4.5044 0.2689 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2777 -4.3490 -0.8469 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -0.7285 -0.2004 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6152 0.0686 2.1155 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7144 -1.3184 1.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0168 -1.4257 0.0629 N 0 0 1 0 0 0 0 0 0 0 0 0 3.5366 0.5586 0.3102 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9895 -2.4578 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9484 -1.9979 -0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3616 -3.6618 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1303 -3.0940 -1.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9969 0.5991 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5597 -0.4783 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5534 0.4116 -1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4811 0.7618 0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0811 -0.5182 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0751 0.3225 -1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7568 1.7495 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9848 1.8146 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4795 1.7974 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 1.7660 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8756 0.7773 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4269 2.7528 -0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7650 2.4732 0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7992 1.1058 -1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6296 2.4574 0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 1.0901 -1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5457 1.7807 -0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8213 2.7683 -0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0054 -2.7068 1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -2.0680 0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2552 -1.2434 -1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8326 -2.4245 -0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4427 -2.6750 -2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7650 -3.8367 -2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3415 1.5664 0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1622 -1.4588 0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2555 -0.2964 2.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1548 -0.5179 -1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2637 1.2317 -1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4689 -1.3458 1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5292 0.4069 1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5230 1.2686 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4590 0.1028 -2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2045 0.4012 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3304 2.6510 0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3168 2.0348 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4710 0.0228 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8797 3.5316 -1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2816 3.0144 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3448 0.5765 -1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 2.9913 1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1087 0.5516 -1.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6314 1.7927 -0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3432 3.5492 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 11 1 0 0 0 0 3 11 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 8 46 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 23 2 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 19 24 2 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 23 49 1 0 0 0 0 24 30 1 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 53465413 > 1 > 3 27 73 60 90 70 14 18 68 37 80 57 88 86 67 42 84 49 2 24 53 6 83 63 79 59 72 85 32 1 16 7 61 45 55 78 52 65 47 28 89 4 17 31 66 81 76 62 41 22 11 23 5 20 56 64 87 82 38 13 51 36 35 43 40 10 44 74 25 75 26 50 9 48 46 58 71 21 33 15 54 77 30 19 29 34 39 69 8 12 > 34 1 1.45 10 0.36 11 0.68 13 0.27 16 -0.01 17 0.28 18 0.28 2 -0.34 20 0.41 21 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 4 -0.56 46 0.36 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.65 7 -0.85 8 -0.9 9 0.36 > 8.2 > 9 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 1 8 donor 5 7 9 10 11 12 rings 6 16 19 23 24 29 30 rings 6 21 22 25 26 27 28 rings 6 4 13 14 15 17 18 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 032FD14500000003 > 68.2709 > 45.69 > 10483366 6 18268129003511989463 107951 10 17748830683466779265 11135609 149 17050175968525580791 11524674 6 18343578516914962901 12156800 1 16340278257267480135 12522641 33 18263921052385248933 12596602 18 12823293473406556468 12633257 1 17915761944129933513 12643181 29 18410853244837614674 13004483 165 17765144360842442399 14114207 22 18190732034173707703 14659021 117 18047178937252388736 14674994 50 17632005455048160679 14856354 85 17022914444696413417 14866123 147 18411414055391492175 15183329 4 17240200998093691704 15230672 131 18263362500288577166 15250474 111 18261947549040177798 15274700 242 16805868651141499392 15320294 125 18115856439822221826 15439362 3 17903917760959764925 15537594 2 17967809432287131792 15927050 60 18342170021520270887 16719943 64 18410854347858648558 16728300 4 18113331982014090347 17627616 140 18337951160844594126 19611394 137 10662944516664255645 20511986 3 17821720620855833024 20721686 146 14635697590256728077 20775530 9 17623297473343521414 21133410 52 15679410570249002860 21133665 82 18265053536096887766 21344244 246 18268982112691757927 21703447 108 17766264750095325768 21781055 127 18125183566342519261 23516275 137 18045238046206609098 23728640 28 18337110163582317539 249057 3 18260266339442028364 3298306 158 18336266722067931653 3383291 50 18342455945982528651 397830 11 18058997519700819576 4015057 19 17131253761987896112 4017518 198 18271805675410340630 44062 13 18410575132213771864 484985 159 18262508303632678927 5085150 59 18341604885291072486 508706 21 18341898523657591318 513202 73 18117287050167506675 5265222 85 18335709368351882812 532947 4 18197219148603593719 5385378 56 18196380213063847449 559249 180 18260263023378719560 57527295 17 17841971319033049589 58260988 521 18262536848733888289 59755656 520 18409440362930639612 6371380 46 18343292648234934504 6669772 16 18271245993689440271 7226269 152 18201718422956738992 > 579.12 14.93 4.49 1.46 33.65 5.77 -0.28 -3.13 -0.11 -5.7 1.18 -0.18 0.31 0.12 > 1231.024 > 325.7 > 2 5 10 $$$$