11047 -OEChem-05122415183D 46 49 0 0 0 0 0 0 0999 V2000 -2.4990 1.1956 -1.4959 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1002 0.0127 -1.3711 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9438 -3.0580 0.4838 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2911 0.6340 -1.9731 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4379 -1.5113 -1.9478 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4861 -0.9463 1.9552 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2006 1.0576 2.0636 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9938 -2.7676 -0.7338 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0599 -0.9295 0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2706 -0.2023 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 -0.3021 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4787 -0.2959 0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7710 0.7305 1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1184 -2.3408 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6752 0.4306 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0453 1.3490 0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 0.5183 -1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8972 -0.5871 -1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6206 1.1435 -0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6467 0.9533 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8498 0.4100 1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6478 2.3174 1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7420 1.8444 -1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8587 1.5231 -0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9704 1.1112 0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8596 2.8865 1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9168 1.8276 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4645 2.4900 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0079 -4.4219 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2322 -5.0729 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0795 -1.0173 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9106 -0.1420 2.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1919 2.6390 2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7083 2.4046 -2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3361 1.2198 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8861 1.0991 1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3327 3.6395 1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7904 2.3726 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4078 2.9344 -0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1061 -4.9504 0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0733 -4.4584 -1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6122 1.1948 -2.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1038 -1.5249 -2.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3127 -6.1190 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 -4.5432 0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -5.0282 1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 29 1 0 0 0 0 4 17 1 0 0 0 0 4 42 1 0 0 0 0 5 18 1 0 0 0 0 5 43 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 17 2 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 15 19 1 0 0 0 0 15 21 2 0 0 0 0 16 20 1 0 0 0 0 16 22 2 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 32 1 0 0 0 0 22 26 1 0 0 0 0 22 33 1 0 0 0 0 23 27 1 0 0 0 0 23 34 1 0 0 0 0 24 28 1 0 0 0 0 24 35 1 0 0 0 0 25 27 2 0 0 0 0 25 36 1 0 0 0 0 26 28 2 0 0 0 0 26 37 1 0 0 0 0 27 38 1 0 0 0 0 28 39 1 0 0 0 0 29 30 1 0 0 0 0 29 40 1 0 0 0 0 29 41 1 0 0 0 0 30 44 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 M END > 11047 > 0.8 > 1 11 15 8 33 31 27 7 43 35 30 37 24 42 10 34 19 26 16 40 12 38 41 29 6 9 2 39 14 4 28 17 32 13 3 18 5 22 36 23 20 25 21 > 39 1 -0.16 10 -0.12 11 -0.12 12 0.47 13 0.47 14 0.66 15 0.09 16 0.09 17 0.15 18 0.15 19 0.08 2 -0.16 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.43 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 42 0.45 43 0.45 5 -0.53 6 -0.57 7 -0.57 8 -0.57 9 0.34 > 5 > 11 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 1 10 12 15 17 19 rings 6 15 19 21 23 25 27 rings 6 16 20 22 24 26 28 rings 6 2 11 13 16 18 20 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 00002B2700000001 > 81.342 > 55.884 > 10074138 170 17751077135703549699 10165383 225 18410020948130599412 10305334 12 16766704124106123426 105312 117 18269272525020676900 107951 10 18270121352450497502 12403259 415 18339936994506975624 12422481 6 17531235141506320644 12730499 353 18411145710218963011 12788726 201 17693914685864552518 12969540 114 18341325660898440917 13544653 18 11674869000762610076 13955234 65 18264490581347618955 14400156 266 17483399621435725298 14840074 17 12179853809696187650 15183329 4 15626231225075923665 15219462 58 17979674214996827641 15230672 131 18334580175291593046 15927050 60 18411982498830150862 17980427 23 17241046621239902781 17980427 26 18342444920706534766 1813 80 17340686305990169847 18785283 64 18262231106480097146 20600515 1 16679459164446871634 21033648 29 18339358690494481544 21120745 212 17109606809341163052 22149856 69 18116458998253931537 23559900 14 17532945891916679383 249999 5 18336264535502725850 283562 15 18052524762803349487 2838139 119 17704357675274407920 3729539 64 18267885891035531854 376196 1 17988357199907523604 4058900 60 18340501001186168352 463206 1 10735873984810573437 469060 322 18043245937348249479 474 4 17917993896910520504 495365 180 18410008793325575107 5104073 3 17823707365553201881 5265222 85 18116455794087028934 5385378 56 18338242574332689593 59755656 520 18339076098862475990 633830 44 17917441899424215529 6442390 28 18337955696134334171 6669772 16 18412827980411330478 70251023 43 17628931031843200319 77188 2 17689995635744645826 7808743 9 18263361558983896452 > 570.43 11.4 4.34 1.63 7.36 7.57 -0.05 -13 0.8 -5.04 0.73 0.01 -0.38 1.18 > 1274.539 > 296.2 > 2 5 10 $$$$