16219440 -OEChem-03282421483D 45 46 0 1 0 0 0 0 0999 V2000 -0.2475 0.3052 0.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8429 -0.5955 -1.0603 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8377 -0.4342 0.5750 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0333 1.7916 0.9744 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2634 2.8510 0.0532 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7358 -2.2852 1.2125 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9897 2.4011 0.8542 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5853 0.3040 -0.8625 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9865 -2.4190 -0.3930 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5696 1.0619 -1.2760 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5193 -3.3900 -0.4301 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0230 -0.1911 0.0259 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9934 0.9724 -0.1967 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0926 0.5619 -0.6829 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0311 1.7324 -0.3789 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5673 -1.1351 1.0980 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0500 1.3424 0.6919 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7747 0.0552 0.2886 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4048 0.4408 -0.4784 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7585 -1.0437 -0.0487 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9936 -1.5742 0.7569 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4355 1.5592 -0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4254 -2.3110 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9074 -0.7708 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6493 1.6130 -1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4859 0.8552 -1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5537 2.0370 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5486 -0.6286 2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5447 1.2121 1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4518 -0.2636 1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4014 -0.1305 -1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1784 -1.2943 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3960 -2.1643 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7585 1.9117 0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0412 2.4005 -1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6896 -2.2223 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3206 -2.5524 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 1.3147 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8868 3.5649 0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1159 -2.8547 1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6335 2.1196 1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0018 0.3982 -1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7700 -2.9913 -0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2099 1.7909 -1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9657 -4.1862 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 19 1 0 0 0 0 3 21 1 0 0 0 0 4 13 1 0 0 0 0 4 38 1 0 0 0 0 5 15 1 0 0 0 0 5 39 1 0 0 0 0 6 16 1 0 0 0 0 6 40 1 0 0 0 0 7 17 1 0 0 0 0 7 41 1 0 0 0 0 8 18 1 0 0 0 0 8 42 1 0 0 0 0 9 21 1 0 0 0 0 9 43 1 0 0 0 0 10 22 1 0 0 0 0 10 44 1 0 0 0 0 11 23 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 13 19 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 21 1 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 22 1 0 0 0 0 19 31 1 0 0 0 0 20 23 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 16219440 > 0.8 > 1 21 16 53 46 58 55 7 27 61 57 14 52 30 35 9 45 36 47 34 50 39 29 31 33 60 56 42 44 49 48 59 54 8 32 15 10 22 37 51 18 5 43 41 26 6 11 28 23 3 40 17 25 38 13 12 20 2 24 19 4 > 31 1 -0.56 10 -0.68 11 -0.68 12 0.28 13 0.28 14 0.56 15 0.28 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.56 22 0.28 23 0.28 3 -0.56 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.4 44 0.4 45 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 > 6.4 > 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 14 15 17 18 20 rings 6 3 12 13 16 19 21 rings > 23 > 9 > 1 > 0 > 0 > 0 > 1 > 1 > 00F77D3000000001 > 65.0665 > 106.71 > 10366900 7 17917987300225433927 10498660 4 18336258032964008877 10616163 171 18340770441569732303 11552529 35 17846218929417555091 12173636 292 18197488533347748485 12553582 1 18124304158992970895 12633257 1 18267299824855791003 12788726 201 17416695639555447705 13032168 30 18336829813523100371 13224815 77 17894631448136639632 13533116 47 18342450414312668583 13631057 29 18268430324556465775 13760787 19 18410578379050869956 14081887 123 18127392652721166171 14178342 30 18339905100306799816 14790565 3 18196095447973759689 15238133 3 17773596014166370416 15415430 112 18411418457605986783 16752209 62 18200011951472620903 18186145 218 18187364273260196774 19050596 39 18334292028985518400 19422 9 18411697660281266603 20281475 54 18411131433441800286 21501502 16 18408600353379744770 21634736 98 18122339339881492126 23402539 116 18262234538380240052 23402655 69 18407760330912332420 23493267 7 17988650670353462593 23557571 272 18059868280399738916 23559900 14 18270108149383614281 23566358 27 18262803943564401622 2838139 119 17023474165768183556 34934 24 18334855017867971317 469060 322 14852178406866292219 474 4 17822017535960203180 5104073 3 18335983082048032792 58051976 378 18409447003392930542 7097593 13 18119799214576437954 9709674 26 18271805687973300175 > 408.77 9.27 3.01 1.03 3.9 1.06 -0.04 -1.65 1.83 -1.54 -0.15 0.24 0.05 -1.42 > 837.971 > 230.6 > 2 5 10 $$$$