17577840 -OEChem-04202400113D 48 51 0 0 0 0 0 0 0999 V2000 6.3071 -0.9338 -0.2779 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5322 1.8511 -0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9626 0.8220 0.0875 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3112 2.0025 0.2316 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0654 -1.4355 -0.0935 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1413 -3.6188 -0.1711 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3724 -3.3500 0.0189 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3899 0.5356 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -0.1490 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0606 1.8347 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5640 -0.2937 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3682 0.6803 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3322 -1.7503 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8003 0.2366 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9304 3.0134 0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0636 -2.2536 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9866 -0.4998 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1331 1.7213 -0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3700 -0.6389 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1348 0.4023 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5163 1.5823 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9635 -0.6275 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 1.6768 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0102 -1.9113 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6173 0.2772 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2029 -0.1188 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2045 2.2210 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4596 -2.6341 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4096 1.3582 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7614 2.8528 0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2407 3.5736 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6468 2.9028 1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2689 3.7633 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4099 -1.3088 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6737 2.6468 -0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0970 2.4023 -1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9965 -1.4790 -0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3991 2.2025 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7195 -1.7201 1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5310 -2.3957 -0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2720 -2.6274 1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8764 -0.5528 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0795 0.1171 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0650 1.1829 -0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6309 -4.2718 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 -3.9585 -0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3422 3.2741 -0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0918 -0.3588 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 48 1 0 0 0 0 2 29 2 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 30 1 0 0 0 0 5 9 2 0 0 0 0 5 16 1 0 0 0 0 6 16 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 28 3 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 13 28 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 21 2 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 36 1 0 0 0 0 22 26 2 0 0 0 0 22 37 1 0 0 0 0 23 27 2 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 29 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 M END > 17577840 > 0.6 > 1 3 2 4 > 37 1 -0.53 10 -0.04 12 0.1 13 0.06 15 0.14 16 0.27 17 -0.15 18 -0.15 19 -0.14 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 0.14 25 0.14 26 0.09 27 -0.14 28 0.49 29 0.54 3 -0.15 30 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.5 45 0.4 46 0.4 47 0.15 48 0.45 5 -0.62 6 -0.9 7 -0.56 8 0.01 9 0.49 > 1.4 > 11 1 1 donor 1 2 acceptor 1 4 donor 1 6 cation 1 6 donor 1 7 acceptor 3 3 5 9 cation 5 3 4 8 9 10 rings 6 12 17 18 19 20 21 rings 6 14 22 23 26 27 29 rings 6 5 8 9 11 13 16 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 21 > 010C377000000001 > 207.8836 > 55.925 > 10 15 18261668277292253472 10050765 1 18194402177995698256 10411042 1 17906452126598241030 10835480 77 18335133143192554813 1100329 8 18269274741123529432 11135609 187 18411981381579173104 11421498 54 16845301492561395131 11488393 25 17773049561219723991 11578080 2 13480289152981706060 11719270 70 18411411800306600618 11963148 33 18335695083143495931 12166972 35 18186525418723884708 12236239 1 17967531281256639008 12730499 353 18410578383477751570 12788726 201 17489592212420125217 12838862 33 18340188779066313848 13140716 1 18053382390161606544 13383668 362 18264751295380745514 13402501 40 18408041827553809641 14790565 3 18411423933568450472 15196674 1 18338235964647052387 15483637 11 18122906696709645191 15849732 13 18187648032943420012 15927050 60 17694782221982010292 16993438 75 18043537316361906691 17492 89 18124313796830861862 18608769 82 18335423526047345419 18681886 176 18336542827914120313 19591789 44 18267304416064703387 20028762 73 18202563960430931694 21033648 29 18340475776817190105 21033650 10 16300079987475440949 21197605 99 18340491182722546503 21267235 1 18341338816646596748 21279426 13 18410857633597976188 21344244 181 17632308851986824118 21521721 280 18271811266929959633 22149856 69 18339941380470360993 23559900 14 18121210987912638587 23569917 315 18342181042180070358 255183 451 17913496731883223054 27425 322 17241333611508729692 3004659 81 18260547806028672936 3178227 256 18338808908973567305 335352 9 18411421701060650022 338550 245 18263364848675040381 350125 39 18410293657448291525 4073 2 18114187449579102339 4093350 32 17274830125130814943 4340502 62 18411699889722578446 484989 97 18338526334453618946 5104073 3 18262524689349040691 5486654 2 18412829109523362484 59755656 215 18409733924414825710 6138700 20 18410857625166186388 > 560.16 16.26 3.35 0.68 11.88 1.7 0.01 -2.84 -1.4 -2.37 0.12 0.33 -0.06 0.85 > 1250.077 > 296.2 > 2 5 10 $$$$