160190 -OEChem-04232406413D 50 52 0 1 0 0 0 0 0999 V2000 2.4803 0.7428 0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4985 -1.6263 -1.4206 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2730 -2.2141 -2.1898 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0650 -1.7959 0.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3561 -0.6048 0.6175 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2090 1.4765 2.5662 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7978 2.6650 -0.8019 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4907 1.9421 0.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0026 -3.0107 -0.9718 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6252 -0.7995 -1.1301 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3229 0.0164 0.1363 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8561 -1.6876 -0.9288 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0230 -0.8956 -0.3392 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5770 -0.1092 0.8950 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2075 1.0186 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6956 0.7745 1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1203 0.6692 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5085 2.3013 -0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1384 1.5989 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8397 2.8828 -0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5121 3.2304 -0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5283 1.2027 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6645 -0.9800 0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8737 3.9326 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7267 -0.1773 0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7944 -2.3891 1.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9783 -3.3558 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1135 -4.8076 0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7821 -0.1472 -1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0382 -0.6476 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6182 -2.5518 -0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4271 -0.2196 -1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -0.7860 1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0157 1.5148 0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5642 0.1857 1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3444 -2.2059 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5156 -2.6923 -2.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7185 -2.3934 0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2560 4.2242 -1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4359 1.9929 2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5788 3.6104 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4063 4.1800 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4276 4.8674 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7380 -0.5048 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3694 1.8844 -0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6589 -2.4879 2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9014 -2.6792 1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2036 -5.1392 1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2603 -5.4139 -0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9786 -4.9350 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 36 1 0 0 0 0 3 12 1 0 0 0 0 3 37 1 0 0 0 0 4 13 1 0 0 0 0 4 38 1 0 0 0 0 5 17 1 0 0 0 0 5 23 1 0 0 0 0 6 16 1 0 0 0 0 6 40 1 0 0 0 0 7 18 1 0 0 0 0 7 45 1 0 0 0 0 8 22 2 0 0 0 0 9 27 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 39 1 0 0 0 0 22 25 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 160190 > 0.8 > 1 33 30 16 11 32 34 31 21 13 18 14 8 22 28 17 27 3 4 19 20 29 9 12 24 23 6 15 25 26 7 10 2 5 > 35 1 -0.56 10 0.28 11 0.42 12 0.28 13 0.28 14 0.28 15 -0.14 16 0.28 17 0.08 18 0.08 19 0.09 2 -0.68 20 -0.14 21 -0.15 22 0.47 23 -0.06 24 0.14 25 -0.14 26 0.2 27 0.45 28 0.06 3 -0.68 36 0.4 37 0.4 38 0.4 39 0.15 4 -0.68 40 0.4 44 0.15 45 0.45 5 -0.16 6 -0.68 7 -0.53 8 -0.57 9 -0.57 > 5.2 > 16 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 donor 1 8 acceptor 1 9 acceptor 6 1 10 11 12 13 14 rings 6 15 17 18 19 20 21 rings 6 5 17 19 22 23 25 rings > 28 > 5 > 0 > 0 > 0 > 0 > 1 > 78 > 000271BE00000001 > 79.1813 > 81.248 > 10319926 262 18264752295854592818 11578080 2 17845931965398762113 12035758 1 18265914496656261305 12236239 1 16516263807681327820 12363563 72 18043534021451466675 12553582 1 18120109508989413291 13034934 17 18129930291324987216 13083527 12 17976533137223735331 13140716 1 18336554922990003057 13583140 156 17417523738992575024 14081887 123 18409159996224094714 1454969 45 17979913036606153392 14790565 3 17903376817933822397 14844126 61 18261115144853427307 15042514 8 18335145306433987299 17492 89 18193000545568231771 17980427 26 17403146232890558724 19141452 34 18411705374485518745 20028762 73 18341339882363183373 20511986 3 16950575328832754556 21033648 29 18196361533502478416 21133410 52 16758306282042434702 21133410 58 17834947956192571463 21421861 104 17903094544261083963 23184049 29 18262245537553952041 23419403 2 17466190417203217925 23557571 272 18337957770888556652 23559900 14 18048602517337654542 3298306 158 17690283707706571527 3380486 145 18271250512205791681 469060 322 17483642930974393374 5265222 85 17542253184562490382 5385378 56 17544485154961088537 57527293 21 18410572924895890450 613672 6 18121489417547085515 9709674 26 18413108337989311389 > 523.4 8.8 5.12 1.43 6.45 1.78 -0.2 3.15 -2.52 -6.53 1.02 1.64 0.32 2.02 > 1127.596 > 285.6 > 2 5 10 $$$$