16760022 -OEChem-04232419413D 57 60 0 1 0 0 0 0 0999 V2000 -4.8389 -1.1003 1.6877 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4377 -0.4698 -0.7506 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6246 -0.2629 -0.4815 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0487 1.1467 -0.3098 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4607 1.0185 0.3023 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2300 -0.2506 -0.0932 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1900 -0.1976 -0.6638 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8299 0.7447 0.3905 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0744 -1.2424 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4546 -1.4695 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7505 2.1235 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5657 0.0317 0.6398 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4509 2.1511 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2445 2.1553 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -1.5958 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8130 1.5391 0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3686 0.7973 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 -0.3803 -1.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4481 0.3126 -2.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3842 -1.5605 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0052 -0.5908 0.3648 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7197 -0.8097 0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9589 -2.0903 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2673 -0.6816 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1296 1.5959 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 0.9786 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5858 0.3459 1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5395 -2.2291 0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3079 -0.8654 1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8272 -1.7583 1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6313 -2.3401 -0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3454 3.1364 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6142 1.8602 1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4456 -0.1192 1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2309 3.0350 0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4452 2.4604 -1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7205 2.7975 1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4474 2.6218 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6201 -2.0304 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4539 -2.2822 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5452 1.7605 -0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1948 1.9917 1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7479 1.4043 1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6794 1.3005 -0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1128 0.4194 -2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9686 -1.3301 -1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5573 -0.3499 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9171 1.2444 -2.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1022 -0.4249 -2.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5057 0.4952 -2.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6839 -1.2867 -1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7649 -2.5734 -0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0826 -0.5064 0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1129 -2.7668 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8617 -2.5754 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1030 -1.8746 2.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2697 -1.9713 1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 57 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 M END > 16760022 > 0.6 > 1 6 7 5 3 4 2 > 7 1 -0.68 12 0.06 2 -0.57 21 0.28 22 0.45 23 0.06 57 0.4 > 3.2 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 5 6 12 13 16 rings 6 3 4 5 6 9 10 rings 6 3 4 7 8 11 14 rings 6 7 8 15 17 20 21 rings > 23 > 6 > 2 > 0 > 0 > 0 > 1 > 3 > 00FFBCD600000001 > 88.6467 > 35.628 > 10062212 137 18131340921376908806 10366900 7 13767927918404202876 12107183 9 17835802993536751696 12166972 35 17894353280606656524 12236239 1 18041001709123556614 12403259 226 18335974303451857668 12403259 415 18040988557707187540 12403814 3 17561078116504510437 12422481 6 17703516493022829199 12553582 1 18341038662218825274 12596599 1 17988097667744940687 12633257 1 16773794826747232745 12788726 201 18131084722351969888 13140716 1 18269552900105906178 13224815 77 18411130355299565917 13288520 33 18341050735672542278 13544653 18 18335420218315547453 13675066 3 17775562035472175568 13862211 1 18410849962575758986 14178342 30 18057327176137027024 14341114 176 18413110571715144680 14787075 74 18268711791238738433 15196674 1 18412823607480339249 15209289 33 18335420153521993986 15536298 74 18271522082798019664 15788980 27 18408602565324695383 16945 1 18339917121693427124 17349148 13 18040718043618703018 17492 89 18342173337113839982 17844677 252 18412266142173878560 17862501 102 18410289186112711714 1813 80 18260276238977057860 18186145 218 18335128813295431228 18927931 339 18342459209888641879 19141452 34 17775287192405161175 200 152 18260829293515524779 20028762 73 18272926150441470934 20261772 1 18202282523997636679 21033648 29 17677312996550783812 21267235 1 18412269454047130003 22182313 1 17487907708961276284 23402539 116 18343857810074732134 23522609 53 18195278609465731912 23557571 272 17417819396257258224 23559900 14 18341887524283191048 23598288 3 18060410309815394453 2871803 45 18335128817516460925 296302 2 11312056556212554109 312423 11 18335712640969100060 3286 77 18334293162999335212 335352 9 18412824656001063885 350125 39 18409731737854556536 4214541 1 18341612585977549505 465052 167 18341334418769287054 5104073 3 18343863320507360480 59755656 215 18337111172314836311 7495541 125 18187649124102236114 9709674 26 18339361988585577266 9981440 41 17258766547907120896 > 461.59 10.85 2.18 1.23 1.82 0.53 -0.38 -4.2 1.62 0.36 0.42 -0.51 -0.22 -0.29 > 975.855 > 257.2 > 2 5 10 $$$$