230508 -OEChem-03292405403D 43 46 0 1 0 0 0 0 0999 V2000 0.7460 0.2890 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0947 -0.6079 1.6350 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8623 -0.9900 -1.3722 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3382 -0.5556 0.4223 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6155 -0.2263 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 0.7914 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0751 -2.0149 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6387 1.0346 -0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1611 1.5631 1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9128 0.2549 -1.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4666 -2.9428 1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9789 -2.3644 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5077 2.0507 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0048 -0.7291 -2.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0355 2.5680 1.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2061 2.8114 1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0877 -4.2797 1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3579 -3.7013 -0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8978 0.1513 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8245 -4.6589 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9322 1.0744 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2602 0.7106 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 2.2677 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 1.5782 -0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5049 3.1352 -0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8543 2.7904 -0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4687 -0.4008 1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2553 1.4342 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8118 0.4060 -2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1788 -2.6566 1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3883 -1.6466 -1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4273 2.2583 -0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1819 -1.3541 -2.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8014 3.1650 2.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8854 3.5954 1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5037 -5.0255 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0631 -3.9980 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1182 -5.7000 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5660 -0.2321 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4912 2.5668 -0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2826 1.3095 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2115 4.0808 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6109 3.4661 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 19 1 0 0 0 0 2 19 2 0 0 0 0 3 5 2 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 15 1 0 0 0 0 9 28 1 0 0 0 0 10 14 2 0 0 0 0 10 29 1 0 0 0 0 11 17 1 0 0 0 0 11 30 1 0 0 0 0 12 18 2 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 20 2 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > 230508 > 0.8 > 1 40 54 11 23 14 25 13 34 16 53 28 52 30 4 37 10 18 44 38 2 12 57 22 36 48 43 46 45 9 32 35 29 17 19 56 15 55 42 47 51 7 8 26 49 50 24 3 41 33 27 31 20 21 39 5 6 > 40 1 -0.43 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.16 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.63 2 -0.57 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 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 0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 0.17 7 -0.14 9 -0.15 > 5 > 6 1 2 acceptor 1 3 acceptor 6 21 22 23 24 25 26 rings 6 3 5 6 8 10 14 rings 6 6 8 9 13 15 16 rings 6 7 11 12 17 18 20 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0003846C00000001 > 87.2621 > 30.476 > 105312 117 18263938772924050324 10940486 97 17628336196016365143 11045515 52 17038105581093247978 11049842 53 16053232957129285957 12160290 23 17831552620691435426 12173636 292 18267871759864756832 12553582 1 17402323777219331011 12643181 29 18336836364550967894 12741549 16 16739473322104509007 12788726 201 17977652427382404330 13134695 92 17543360358364020031 133893 2 18122328104384468511 13540713 5 17915448399545033453 13544653 18 11240007762889968632 13583140 156 17757281375625477737 13590594 115 17474113098676953458 14713325 29 18049175641910643130 14787075 74 18339072822198438111 15163728 17 18338531801799261572 15420108 30 16474896680252322024 15439362 3 18339648841652776436 15664445 248 17553213103251365926 1813 80 17405708078061850367 18603816 31 17846486051399404190 18785283 64 18263089811986545482 19319366 153 18271248227251489537 20739085 24 18120077391571971714 21033648 144 18040990756672563692 21033650 10 17702410453689062288 21756936 100 18340496667627619504 2255824 54 18124312701466521363 22907989 373 17906175401321655334 23366157 5 18193556658054569163 23559900 14 16627703631861916351 23566358 27 18268430131794679303 25147074 1 17844234139457489525 266924 1 18129365047922326839 283562 15 18266739267626635827 3091708 16 8903614805675920026 3380486 145 17185882133946183675 352729 6 18267015240449495074 38570 142 18198364899601624708 4258327 124 17097778138648415084 4409770 3 18049441740493243650 469060 322 16227449801092068569 474 4 18337668616272443833 57527358 35 15795618692801911663 6034566 193 18188220912650681277 633830 44 18341333301270324612 79837 15 18337113474611998674 9981440 41 18411134766183467867 > 518.35 8.87 5.52 1.5 3.26 6.35 0.14 -12.03 1.68 2.29 -0.77 -1.29 -0.01 -1.86 > 1159.33 > 272.4 > 2 5 10 $$$$