442437 -OEChem-05042407043D 54 57 0 1 0 0 0 0 0999 V2000 2.1545 1.0954 -1.3631 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5321 1.0742 0.3685 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7640 3.7717 1.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2982 3.9419 -0.9935 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0093 1.2350 0.9649 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0911 -1.5005 0.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6768 2.5787 -0.0371 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2598 2.8395 -0.1375 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8146 -1.1579 -0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0615 -3.7235 -2.0101 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3268 -4.6013 0.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 2.6249 0.8911 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8657 3.0604 0.0441 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0185 1.7504 0.0789 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1982 1.8559 -0.6171 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2474 0.6000 -0.5831 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6042 0.4205 -0.1692 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9073 -0.8504 0.6264 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1318 -0.2155 -1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 1.3584 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2266 -1.8544 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1116 0.7107 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1868 -0.6818 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2774 1.4793 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6308 -2.3358 -0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8595 -2.2927 1.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4336 -1.3093 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5209 0.8467 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5991 -0.5448 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6726 -3.2594 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9013 -3.2165 1.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -3.6998 0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7133 2.0768 1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1572 3.6165 0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5346 2.3654 -0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4863 2.2404 -1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8627 -0.0847 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4749 0.1925 -1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -0.5996 1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5696 0.4227 -2.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9398 -0.7195 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5387 -0.9753 -2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5269 3.4545 1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8056 3.4260 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6986 0.8125 0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 -2.0089 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5544 -1.9246 2.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4922 -2.3942 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4323 1.4380 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3879 -3.5506 2.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3489 3.1703 -0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6825 -2.1206 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7947 -4.3497 -1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6446 -4.7881 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 12 1 0 0 0 0 3 43 1 0 0 0 0 4 13 1 0 0 0 0 4 44 1 0 0 0 0 5 14 1 0 0 0 0 5 45 1 0 0 0 0 6 18 1 0 0 0 0 6 23 1 0 0 0 0 7 20 2 0 0 0 0 8 24 1 0 0 0 0 8 51 1 0 0 0 0 9 29 1 0 0 0 0 9 52 1 0 0 0 0 10 30 1 0 0 0 0 10 53 1 0 0 0 0 11 32 1 0 0 0 0 11 54 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 25 30 1 0 0 0 0 25 46 1 0 0 0 0 26 31 2 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 M END > 442437 > 0.8 > 1 41 54 46 39 55 37 38 22 11 7 51 19 29 53 8 48 40 12 52 47 35 45 36 20 13 26 5 27 3 44 17 32 9 42 49 2 21 6 31 4 34 16 25 30 28 14 50 43 15 10 33 23 18 24 > 43 1 -0.56 10 -0.53 11 -0.53 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 17 0.34 18 0.42 2 -0.56 20 0.42 21 -0.14 22 0.09 23 0.08 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.68 30 0.08 31 -0.15 32 0.08 4 -0.68 43 0.4 44 0.4 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.15 51 0.45 52 0.45 53 0.45 54 0.45 6 -0.36 7 -0.57 8 -0.53 9 -0.53 > 4.8 > 18 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 6 1 12 13 14 15 16 rings 6 21 25 26 30 31 32 rings 6 22 23 24 27 28 29 rings 6 6 17 18 20 22 23 rings > 32 > 7 > 0 > 0 > 0 > 0 > 1 > 210 > 0006C04500000001 > 93.273 > 91.449 > 10050765 1 18337951191789742025 10074138 170 17476612735426321864 10411042 1 18049441444077560507 10675989 125 18341339984235078280 11445158 3 17100588538267317285 11578080 2 17169537515974279959 11963148 33 18263638649448435803 12156800 1 16054592219842164910 12160290 23 17333117684603372654 12422481 6 18117536484497752472 12592029 89 18335703870608517075 12788726 201 17252311903492724195 13140716 1 18193556889781998976 13540713 4 18187359888737053461 13692114 37 18191302895757912923 138480 1 18193555571469917938 14028597 1 17774458165011680049 140371 6 17623006794742258845 14466204 15 18408880746167660912 14790565 3 18121781887992936537 15775530 1 17897475906514936299 15927050 60 18268989976640025334 16728300 4 17680394846713918314 18681886 176 18268706100275981962 20028762 73 18268428108569300701 20197701 30 18266734864730717489 20567600 347 18334013933952968810 20600515 1 17692515724726486891 20691752 17 17023757693111214287 20905425 154 18193844734706958262 21033648 29 18055906843406272704 22149856 69 18193017000795179523 22393880 68 18411141299182256621 22956985 138 17678440992496794818 23366157 5 18187086126846171723 23559900 14 18194955241540922915 3298306 158 18409733984111604238 3411729 13 18408038498511115195 38695281 34 18271242828161509359 4017518 198 18200880699256432806 5104073 3 18336837390779100497 513532 50 18272654502908608934 5265222 85 18192722357011512524 5776283 40 18194419985890372940 59755656 215 18335140907970725119 6138700 20 18409452454075921486 6669772 16 18269834371314793502 6700243 42 16981264725747614454 9981440 41 18191865837094097211 > 593.98 10.72 5.53 1.22 14.82 1.98 -0.04 -2.71 -0.15 -7.31 0.35 -1.47 0.58 0.65 > 1301.75 > 317.7 > 2 5 10 $$$$