4661806 -OEChem-04192418053D 57 60 0 0 0 0 0 0 0999 V2000 4.1420 -1.4385 0.0686 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1884 -2.9889 -1.6593 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2127 1.9139 2.2139 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4156 1.2016 0.0776 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.6097 -2.1198 0.4488 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8005 0.2047 1.4858 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3135 2.5269 0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1346 1.4680 -1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9213 3.5339 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4604 2.9378 -1.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5802 0.1082 0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8200 -1.1746 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0360 -2.3531 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7673 -2.4571 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3490 -2.1807 -0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4326 -0.8419 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0679 -1.1526 0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3748 -1.6301 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5902 -2.9374 -1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9502 0.3688 2.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9455 -2.6684 -0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8622 1.1189 1.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5635 1.2657 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2327 0.2096 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4734 -0.4322 3.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6297 2.5550 -0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9580 0.4487 -1.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3472 2.7830 -1.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0128 1.7307 -2.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3996 0.9062 0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5757 2.4531 1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3057 2.7317 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7706 0.8189 -1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0727 1.2761 -1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3248 4.5299 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8290 3.6177 -0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5447 3.0867 -1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9992 3.3737 -2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5349 0.4331 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8877 -0.0070 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8880 -1.4245 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5284 -1.0489 -1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2484 -3.2550 -0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3359 -2.5464 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2205 -1.7463 1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6914 -0.5094 0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2921 -3.7477 -1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1012 0.1331 2.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9570 1.4293 2.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6654 -3.2858 -1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8547 -0.2599 4.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5034 -0.1542 4.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4617 -1.5048 3.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1267 3.3912 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4816 -0.3591 -2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3925 3.7819 -2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5746 1.9074 -3.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 24 1 0 0 0 0 2 14 2 0 0 0 0 3 22 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 30 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 45 1 0 0 0 0 6 16 1 0 0 0 0 6 20 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 46 1 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 19 47 1 0 0 0 0 20 25 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 M CHG 1 4 1 M END > 4661806 > 1 > 1 56 33 32 50 19 21 44 17 46 14 53 3 36 31 42 29 60 34 7 49 52 30 8 58 41 16 20 38 48 54 57 24 47 13 35 23 2 59 10 18 15 27 11 51 55 9 43 5 6 37 28 25 12 39 40 4 22 26 45 > 34 1 -0.2 11 0.5 13 0.3 14 0.54 15 0.09 16 0.12 17 -0.15 18 0.1 19 -0.15 2 -0.57 20 0.3 21 -0.15 22 0.54 23 0.09 24 0.1 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.45 4 -0.96 45 0.37 46 0.15 47 0.15 5 -0.73 50 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.48 7 0.5 8 0.5 > 8.4 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 5 4 7 8 9 10 rings 6 15 16 17 18 19 21 rings 6 23 24 26 27 28 29 rings 7 1 6 16 18 22 23 24 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0047222E00000001 > 95.7439 > 45.689 > 10556698 54 17773856663617334697 10670039 82 18339083808107408277 11059048 146 18058459711969315553 12104220 4 17459766830061972525 12422481 6 17676206853456242317 12596602 18 17240762926192725131 13617811 41 17477756253299990719 13944108 23 17548986555390785557 14347329 18 18412262835428453273 14790565 3 18336554927000023462 14848178 5 11095893643902104773 14848178 96 18268985398246396981 15001296 14 18119525698802075321 15064981 194 18059011676140009885 15082195 135 18340473496821870175 15575132 122 18335425720474738933 16067690 210 17676492718243443521 16708801 149 18046325471775736573 17868525 174 18192142699044543970 20691028 202 18266744580875948241 21458453 9 12108355957033955508 21859007 373 18271795848619755192 22393880 68 17632013168962865735 23536364 44 17274000006573313280 23559900 14 18128531566390069003 27425 322 17749960955898502273 2838139 119 18114753740853666260 392239 28 15358538717076802494 437795 163 10447922872338376572 50009960 94 10951206607001706668 5252454 2 18059579113748589243 7808743 9 18408325497375008999 > 573.97 13.83 4.35 2.45 14.89 0.81 -2.23 12.6 5.04 3.19 2.06 -2.31 0.48 -0.47 > 1210.519 > 322.5 > 2 5 10 $$$$