114778 -OEChem-05082402153D 49 53 0 1 0 0 0 0 0999 V2000 -4.4710 -1.5361 0.0905 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6188 0.9753 -0.0811 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 0.5695 -0.0997 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2209 -0.8317 -0.2017 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4821 0.5357 -0.4703 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0038 0.1167 1.0462 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8514 -0.8737 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4967 -0.9058 -1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9884 0.6333 0.0944 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6676 -0.3924 -0.2474 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3220 -2.0551 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3919 1.7479 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4167 1.5304 0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7435 -0.6786 -0.3542 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0741 -1.9483 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0367 0.8330 1.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5845 0.5870 -0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7610 1.8511 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2146 -0.5444 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1013 1.8722 -0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 0.6946 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2309 -1.4546 0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3980 -0.7259 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3415 0.5842 -1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6779 0.0397 1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1861 -0.6021 2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2356 -1.8757 1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3648 -0.3090 -2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6844 -1.9384 -1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2098 -2.1924 -1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8043 -2.9694 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9406 2.0033 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8134 2.6482 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9341 1.7452 1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2193 2.2709 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6699 -0.7251 -1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0259 -1.9792 1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6508 -2.8307 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0514 1.0518 1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4166 1.6762 1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7233 -0.0489 2.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0524 0.1195 -1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0679 1.4861 -1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2088 2.7568 -0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0925 -1.2746 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6240 2.7536 -0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1386 -2.5085 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2132 0.2149 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4308 -0.9731 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 45 1 0 0 0 0 2 17 1 0 0 0 0 2 48 1 0 0 0 0 3 21 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 2 0 0 0 0 18 44 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 49 1 0 0 0 0 M END > 114778 > 0.6 > 1 2 > 19 1 -0.68 10 0.28 14 0.18 17 0.28 18 -0.29 19 -0.18 2 -0.68 20 -0.11 21 0.09 22 -0.15 23 -0.01 3 -0.28 44 0.15 45 0.4 46 0.15 47 0.15 48 0.4 49 0.15 9 0.14 > 2.4 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 5 3 19 21 22 23 rings 6 4 5 9 11 14 15 rings 6 9 14 18 19 20 21 rings 8 4 5 6 7 8 10 12 13 rings > 23 > 6 > 0 > 0 > 0 > 0 > 1 > 1 > 0001C05A00000001 > 91.991 > 45.809 > 10062212 137 18272647952397465591 10863032 1 18190185765661701907 10906281 52 18265071187716129213 11315181 36 18342178869268593888 11471102 20 18408322190149730478 11578080 2 17986648472601959264 12011746 2 18409448055201040638 12107183 9 17691972557487272698 12236239 1 18202562882172100254 12403260 363 18412262835159739436 12403814 3 18334858298801024772 12507557 5 18408603673304879979 12592029 89 18187362099769563402 12670546 56 18202281407628120688 12788726 201 18059028236658372544 13140716 1 18267307714737126626 13224815 77 18342745134361553204 13583140 156 17603591849867228794 14251751 93 18263358105676995340 14787075 74 17917989503670231688 15099037 51 18408601461370465942 15196674 1 18409449219115987790 15209289 33 18273214209565356186 15788980 27 18040719164383536498 15848702 151 18131078078142849966 16945 1 18337971016182361238 17349148 13 18272087214410159126 192875 21 18343584044585689608 19862831 5 17748823020712528465 200 152 18273209798908041917 20511986 3 18200576078062438998 21033648 29 17095509712879059685 21033650 10 16986905426423905768 21267235 1 18411145718999100406 21682296 61 18057051207525207030 23402539 116 18272081716830778567 23493267 7 17894624881500909385 23557571 272 14405188352493920651 23559900 14 18200588211282260232 2838139 119 18261663767703381997 296302 2 17748826310968544663 3004659 81 18187647982115793070 3286 77 17703784855485581625 335352 9 18409166593114565390 34797466 226 15984823778689798144 350125 39 18412262822164269161 351380 180 18335138691598782130 4340502 62 17240489074513848643 474 4 18407763637762856698 5104073 3 18410013268607495817 542803 24 16950285113280779558 59755656 215 18341334375038574319 633830 44 16805602628881872172 9709674 26 18410865343154449750 > 455.72 10.06 2 1.05 0.97 0.02 -0.23 0.01 0.71 0.35 0.12 -0.48 -0.12 -0.4 > 1011.131 > 242.7 > 2 5 10 $$$$