68630047 -OEChem-04182415073D 52 56 0 0 0 0 0 0 0999 V2000 -1.5386 2.2009 1.7494 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1506 -1.3500 -0.7959 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7695 -4.0593 -0.3204 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7103 -0.1589 0.2318 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1642 1.0361 -0.0454 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8799 -3.3527 0.3931 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7614 4.8734 2.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5866 -0.6280 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4528 -1.4701 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8174 -1.1940 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8737 0.7482 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6655 -2.8447 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1714 -0.9662 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9697 1.8237 -0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9694 -2.5485 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9123 -1.8354 -0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5568 -3.6824 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7193 -3.1923 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1285 -0.2409 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3213 2.5252 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7441 2.1613 -1.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4327 -0.0101 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4470 3.5645 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8699 3.2008 -2.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2213 3.9023 -1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9044 0.1241 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4874 -4.2838 0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4128 -0.1215 1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7640 0.4945 -1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2199 4.2869 1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7810 0.0035 1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1321 0.6194 -0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6407 0.3739 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0401 0.0844 -0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9143 -3.0185 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6817 -4.7490 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5663 -0.9718 -0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5887 0.7375 0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2667 -0.5520 1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2407 1.6237 -2.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8996 0.2705 0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1276 0.6811 -1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6937 3.4632 -3.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4576 4.7097 -1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2981 -4.9876 0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8308 -4.7198 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9216 -3.3496 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7537 -0.4138 1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 0.6866 -2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1771 -0.1886 2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8016 0.9073 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7060 0.4709 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 18 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 6 15 2 0 0 0 0 7 30 3 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 12 17 2 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 20 1 0 0 0 0 14 21 2 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 40 1 0 0 0 0 22 26 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 30 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 31 1 0 0 0 0 28 48 1 0 0 0 0 29 32 2 0 0 0 0 29 49 1 0 0 0 0 31 33 2 0 0 0 0 31 50 1 0 0 0 0 32 33 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 M END > 68630047 > 0.8 > 1 37 42 32 22 41 45 44 19 49 59 29 21 47 30 7 38 43 51 27 2 26 3 36 58 16 23 24 33 61 15 50 11 4 53 62 25 55 46 54 34 12 13 17 31 48 52 14 35 18 20 56 60 39 57 40 5 8 28 9 10 6 > 42 1 -0.19 10 -0.15 11 0.23 12 0.31 13 -0.15 14 0.05 15 0.16 16 0.08 17 -0.15 18 0.08 19 0.26 2 -0.36 20 0.19 21 -0.15 22 0.42 23 0.07 24 -0.15 25 -0.15 26 -0.14 27 0.28 28 -0.15 29 -0.15 3 -0.36 30 0.48 31 -0.15 32 -0.15 33 -0.15 34 0.15 35 0.15 36 0.15 4 0.31 40 0.15 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.71 50 0.15 51 0.15 52 0.15 6 -0.62 7 -0.56 > 5 > 10 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 4 5 8 10 11 rings 6 14 20 21 23 24 25 rings 6 26 28 29 31 32 33 rings 6 6 8 9 10 12 15 rings 6 9 12 13 16 17 18 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0417361F00000001 > 105.0348 > 50.877 > 10006869 2 18198340659222625695 10256941 240 17754987862810462876 10290309 65 18263362495534713007 10670039 82 18336559239943572510 10675989 125 17326321135619322317 1100329 8 18267029529952836213 12156800 1 13771862203032039760 12422481 6 17692224740882659096 12788726 201 18334583490462740634 13140716 1 18266739271330207223 13402501 40 18343018913052431048 13773456 30 17683223782120310516 14068700 675 18129094692700224349 14117953 113 18335706026735074957 15001296 14 18115312327415961116 16112460 7 18127709311769772825 19611394 137 17824841159024911555 20600515 1 18339657740023349317 20642791 178 18116451404218936949 22311459 1 18194122043592973351 24771293 8 18341336618071675641 25019877 29 17131279093747265031 392239 28 18343308079993841641 469060 322 18335715917913200088 50150288 127 16627998300609395744 57527358 35 15720498851068224821 9961470 85 17763169255796940832 > 640.19 11.12 6.41 1.4 12.22 1.59 -0.02 -1.96 1.7 -1.31 1.11 0.57 1.65 0.52 > 1436.289 > 340.7 > 2 5 10 $$$$