363576 -OEChem-05251314273D 49 51 0 1 0 0 0 0 0999 V2000 -0.8717 -0.5936 1.2018 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5993 1.7737 -1.5922 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5914 2.2257 0.3491 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8105 0.4207 2.2297 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5092 -1.9652 1.4784 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0211 -0.0509 -0.1692 N 0 0 1 0 0 0 0 0 0 0 0 0 2.8068 0.6825 -0.0493 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7032 1.5765 0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3023 -0.6738 -0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9349 0.5292 0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4037 1.3923 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 -1.5888 -1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0603 -0.3686 0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0008 -1.0396 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5210 -1.7278 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4653 -2.3484 -1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5010 -0.5838 0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5913 1.6186 -2.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2169 3.5942 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9854 -1.7244 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2707 0.5643 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2733 -1.7165 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5586 0.5721 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0598 -0.5684 -0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2225 1.1944 -0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5533 1.3677 1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 2.6055 0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5344 0.1061 1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3459 1.5146 1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0655 -2.5934 -1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8477 -1.1740 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8098 -0.5006 1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5651 0.1135 -0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1290 -2.2612 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3395 -2.3349 -0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 -2.6714 -1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5714 -2.2585 -1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 -3.1453 -0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4220 2.2036 -1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8794 0.5674 -2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 1.9905 -3.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 4.1838 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2223 3.9025 -0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4473 3.8462 1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4028 -2.6368 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9117 1.4599 1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6657 -2.6059 -1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1726 1.4648 0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0633 -0.5629 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 2 11 1 0 0 0 0 2 18 1 0 0 0 0 3 11 1 0 0 0 0 3 19 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 23 2 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 M END > 363576 > 0.8 > 2 14 13 4 11 21 15 19 22 23 12 7 18 17 6 20 10 9 1 5 8 16 3 > 25 1 1.45 11 0.92 12 0.14 14 0.05 16 0.14 17 -0.01 18 0.28 19 0.28 2 -0.56 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.56 4 -0.65 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 6 -0.68 7 0.14 9 -0.28 > 5.4 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 17 20 21 22 23 24 rings 6 6 7 8 9 11 14 rings 6 7 9 10 12 13 15 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00058C3800000002 > 68.9376 > 35.621 > 10062212 137 18342176704468056507 10366900 7 18336276665350199818 10863032 1 17917714612535572123 10906281 52 18264509380477300664 10922049 32 8574711308068464497 11370993 70 18059853982553947615 11578080 2 16340846657249660561 11646440 116 18337401465608031017 116883 192 18410862018744033756 12011746 2 18272096011099046374 12236239 1 16773794800856077086 12403259 226 18200311009971614536 12467345 10 17703503372124794775 12553582 1 18267330705527873578 12788726 201 18334294219725041624 13004483 165 18268984306676331535 13134695 92 18338236080326501869 13544653 18 18409453587108277184 13583140 156 16988833990787140803 14081887 123 18196933275290247304 14181834 199 18116725212109325028 14790565 3 17617939579505788108 15163728 17 14565378559650197614 15788980 27 18410294726784391595 15848700 24 18333729126350453862 15848702 151 18342738507401374815 16752209 62 17458620069461458208 16945 1 18197796409071293480 17349148 13 18340778108117685939 17357779 13 18334002891692121997 17492 89 18122905601508705047 17834072 14 18413393150155643587 17980427 23 17060349526025501545 1813 80 17967253096029750676 18769570 83 17676766466478692709 192875 21 18341897449947006073 200 152 17847061077577021027 20600515 1 17894640278805736580 20626108 58 18199737197629657443 21285901 2 18187082819431535414 21330990 113 18340769247631750806 229495 10 17202472313063603740 23184049 59 18412544336017010870 23402539 116 18333446521549632223 23419403 2 18198315477507966656 23558518 356 18120947100732065952 23559900 14 18131067151745730626 2637199 183 7781520317003328920 3052486 1 16806148974571070005 3286 77 18272647969651142416 350125 39 18342457028894327884 439807 62 17557687347932517503 5104073 3 18273500087057853171 5283173 99 18263073332255254261 6443956 14 18411139151360978765 7495541 125 16805903891120951963 81228 2 17971775292970922912 9709674 26 18193840568636588827 9981440 41 17185587465273382961 > 469.3 8.66 2.78 1.48 0.98 1.48 0.2 -3.93 -0.34 -0.06 0.42 0.12 0.27 0.21 > 980.339 > 266.7 > 2 5 10 $$$$