53377444 -OEChem-04242423483D 52 55 0 0 0 0 0 0 0999 V2000 -0.9381 3.0116 -0.9742 S 0 0 0 0 0 0 0 0 0 0 0 0 8.3233 -1.2154 0.4401 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6141 0.9402 0.7021 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4111 1.7666 0.6713 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0911 -2.9249 -0.1505 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3463 -1.2406 0.3811 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1208 -0.7445 0.1011 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 0.6783 -0.2329 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4938 1.0014 -0.3326 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3564 -2.2890 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8768 -0.8832 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8514 -2.1606 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9164 -0.0232 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 -0.4164 -0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6808 1.3280 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 0.9414 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3772 1.8068 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 -0.2326 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 1.4577 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 2.7503 -0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1877 1.3938 -0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6528 -0.8004 0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4890 -0.3689 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0083 -0.2567 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1028 -1.6089 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2648 0.7654 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6541 0.6596 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4922 -1.7146 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2679 -0.5804 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7185 3.0022 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2377 -4.0429 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8628 -2.9637 0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1966 -2.6452 -1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1413 -2.7761 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4718 -2.4586 -1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7923 -1.1058 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 2.0212 0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2055 2.8653 0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4416 3.5419 -1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1499 1.7274 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3019 -1.6794 0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6769 -0.3885 1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0138 -0.0662 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4590 -2.4608 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7616 1.7072 0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3508 -0.6628 0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0823 2.9868 1.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1664 3.2852 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4760 3.7756 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6845 -3.9332 -1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5777 -4.2368 0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8813 -4.9219 -0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 18 2 0 0 0 0 4 27 1 0 0 0 0 4 30 1 0 0 0 0 5 28 1 0 0 0 0 5 31 1 0 0 0 0 6 24 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 21 2 0 0 0 0 9 21 1 0 0 0 0 9 24 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 36 1 0 0 0 0 15 17 2 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 38 1 0 0 0 0 19 20 2 0 0 0 0 20 39 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 25 28 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 53377444 > 1 > 2 17 30 28 19 22 29 23 15 13 24 3 27 4 18 7 16 33 12 32 5 8 31 1 14 26 9 20 10 21 6 34 25 11 > 39 1 -0.08 10 0.14 11 -0.14 12 0.3 13 0.12 14 -0.15 15 -0.15 16 0.05 17 -0.15 18 0.78 19 0.17 2 -0.43 20 -0.11 21 0.44 22 0.28 23 0.09 24 0.54 25 -0.15 26 -0.15 27 0.08 28 0.08 29 -0.15 3 -0.57 30 0.28 31 0.28 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.37 44 0.15 45 0.15 46 0.15 5 -0.36 6 -0.57 7 -0.48 8 -0.57 9 -0.49 > 8.6 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 5 1 8 19 20 21 rings 5 7 10 11 12 13 rings 6 11 13 14 15 16 17 rings 6 23 25 26 27 28 29 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 032E79A400000002 > 106.2176 > 45.759 > 100830 39 18339644435064582921 10299344 5 18333454248422625156 10580692 12 18411700955265111233 10625338 86 15195570082580832323 11050421 43 18340206405549332462 11409948 8 18270105930161694688 11963148 33 18334849503384041226 11973863 73 17314224475508173873 11991303 11 13984672489999589353 12107183 9 18338526249097975177 12133447 93 18271540697312797316 12202916 173 18334012809152332402 12643181 29 17458067079400332739 13248334 5 17972602362308666396 13383668 254 16844140460460842560 13885169 127 18412545379815545465 13947934 56 18408882958892969573 14150022 121 17989209196491505304 14394314 77 18335702702498978449 15021287 119 17458635514771140165 15064986 96 17346039940491678134 15183329 4 17676201390537266555 15301273 46 17489595524198593428 15352257 5 18407760339349442151 15361156 5 18041011656442264573 15510800 12 17968104165110993378 18608769 82 18409445852315704524 20028762 73 18411983572197220630 21130935 74 18413389860326830403 21267235 1 18409730639286973196 22149856 69 18272090449422658704 23522609 53 18044125460445780229 23559900 14 18340482396374214041 3004659 81 17821446880592742708 3103668 31 17750227020696878445 3383291 50 18114186384443693827 3504750 166 18342738555579698311 4073 2 18188215415213387395 4874694 18 18272647914544626479 5080951 261 15482663625036230853 5219985 9 17894631448527569292 559249 180 18410857668796367375 59682541 35 18201712977876516218 6138700 20 18260266356753142395 6691757 9 15697994167804354815 9555976 147 17775018886093637833 9831232 110 18270973349365904910 99344 41 18413108346917525103 9980921 7 11671794754680601195 > 597.53 28.11 3.52 0.82 14.87 0.92 0.02 13.55 -7.9 -5.98 0.63 0.08 -0.24 -1.13 > 1290.473 > 333 > 2 5 10 $$$$