54708948 -OEChem-05062423203D 41 44 0 0 0 0 0 0 0999 V2000 -3.1816 -0.4888 -0.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4598 2.5607 0.2223 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9686 3.4419 0.3473 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3486 0.1579 0.0689 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9385 0.3023 -0.1601 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4457 -1.0021 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8856 -1.2457 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4092 -2.1304 -0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4549 -2.6342 -0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4801 -3.2086 0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0567 -3.6387 0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3419 -4.2245 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8067 -0.1453 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4015 1.1214 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0712 1.4086 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3448 0.5969 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4105 2.1449 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1107 -0.0003 0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9405 1.4794 -0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7132 1.8397 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1573 0.4472 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4725 0.2851 1.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3021 1.7648 -0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0682 1.1677 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 -2.5803 -1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4205 -1.7614 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5494 -2.6181 -0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1564 -2.9971 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 -3.7563 0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 -2.7573 1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7699 -4.4724 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1477 -3.1864 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 -4.9825 1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3901 -4.7538 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6604 -0.6728 1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3603 1.9448 -1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4724 2.6011 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0679 -0.1761 1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7665 2.4502 -1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0439 3.5143 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1283 1.3904 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 15 2 0 0 0 0 3 17 1 0 0 0 0 3 40 1 0 0 0 0 4 21 2 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 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 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 22 1 0 0 0 0 18 35 1 0 0 0 0 19 23 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 41 1 0 0 0 0 M END > 54708948 > 0.6 > 2 3 4 1 > 28 1 -0.23 13 0.08 14 0.01 15 0.62 16 0.12 17 0.08 18 -0.15 19 -0.15 2 -0.57 20 -0.14 21 0.71 22 -0.15 23 -0.15 24 -0.15 3 -0.53 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.45 41 0.15 5 -0.29 6 -0.03 7 -0.14 8 0.14 9 0.14 > 2 > 7 1 2 acceptor 1 3 donor 1 4 acceptor 6 1 13 14 17 20 21 rings 6 16 18 19 22 23 24 rings 6 5 6 7 13 14 15 rings 7 6 7 8 9 10 11 12 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 0342CAD400000002 > 93.2154 > 35.552 > 10090160 65 18335977610623550879 10319926 262 18055332877673854304 10411042 1 17402331967706257254 10493431 412 18411698815621986696 10616163 171 18337674229990183658 10906281 52 18263381251888918721 10967382 1 18411419479892560183 1100329 8 18267022958458084209 11578080 2 12275947664347374612 11963148 33 18336259150289600035 12173636 292 18339355370494862932 12236239 1 18040995181164079004 12403814 3 17822284708537627789 12553582 1 17762056944981915250 12592029 89 18410015407485319555 12788726 201 17829618610304244786 12839892 36 18337376146221647234 13052359 8 18336828722417095714 13140716 1 18124594434177822945 13583140 156 17095521833218739577 138480 1 17617659860679564906 13911987 19 18334855047964781349 14787075 74 18130781291644541481 14790565 3 18411146856770405521 14866123 147 18338514252568794642 15042514 8 18265337389752393858 15196674 1 18340769230705257813 15927050 60 18412265029962589079 16728300 4 17534596275722695994 16752209 62 18196083576546672070 16945 1 18341049704796099173 19591789 44 18339364046117771574 20028762 73 17985550194225909007 20510252 161 18272654523666072576 20642791 178 17902811664898528734 20691752 17 17897742971580455773 20739085 24 18049468975091825353 20775438 99 15754256469255289631 20905425 154 18056199072621791725 21421861 104 18118967984043841273 21524375 3 18272651233710034934 2334 1 17692247856306201413 23366157 5 17972887951261574378 23402539 116 18271517693378288813 23419403 2 15605336883674807336 23558518 356 18049166562392165865 23559900 14 17906164058149385449 23569917 315 18411698789848168551 2748010 2 18195535796264317909 3084891 72 18412261778465747007 3091708 16 9194377357074861626 338550 245 18336548227288865326 34934 24 18343577422373463975 350125 39 18195251018410283700 352729 6 18266468770000245279 43471831 8 18338516326757598603 474 4 18335700507528038378 474229 33 18410012152285185193 484989 97 17903630028326558351 5104073 3 18195256512343661417 5486654 2 18411985792831878061 58807428 26 18338510833742581114 59755656 215 18342464708100856750 7364860 26 18052536573598857770 9981440 41 18408042892468283883 > 465.45 8.1 4.45 0.84 1.62 4.26 0 -5.71 -0.63 -1.15 -0.37 0.58 0.03 -0.62 > 1027.666 > 246.2 > 2 5 10 $$$$