53383142 -OEChem-04182401243D 59 62 0 1 0 0 0 0 0999 V2000 -5.8556 2.1958 -0.7991 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4588 3.5389 -1.7854 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6129 3.5229 0.3834 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1043 -1.9746 1.8031 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2202 1.1147 0.7331 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8755 -0.7616 -0.4867 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4004 -3.3537 0.4564 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4624 0.3654 -0.4374 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4602 -1.3470 -0.5087 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7337 -4.3400 1.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6072 -2.2444 0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5380 -0.2895 -0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9657 -1.4734 -1.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4423 -4.9719 1.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4880 -3.6605 2.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6207 -5.4211 0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0720 0.4700 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2382 -0.8945 -1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4769 1.0322 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5481 0.6448 -1.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5227 -0.2472 0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8128 -2.7331 -1.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5428 1.6214 -1.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5174 0.7293 0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5275 1.6636 -0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3371 -1.5791 -1.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7485 2.3823 0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9138 -3.4053 -2.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1769 -2.8290 -2.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5919 2.7068 -0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0869 3.4927 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6651 2.5429 1.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3419 4.7639 0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9201 3.8139 2.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2586 4.9244 1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6068 -1.9280 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7845 -3.4735 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1848 -4.2678 2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1645 -5.3754 1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6669 -5.7994 2.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8792 -2.9329 3.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3772 -3.1354 2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8249 -4.4020 3.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5468 -4.9905 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1087 -5.9173 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8946 -6.1892 1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7922 0.6198 -2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5636 -0.9389 1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8607 -3.2485 -1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5336 2.3388 -2.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2799 0.7559 1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 -1.1347 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7835 -4.3816 -2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0351 -3.3500 -2.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3738 3.3826 -0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1849 1.6856 2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8275 5.6287 0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6332 3.9390 2.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4572 5.9141 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 11 2 0 0 0 0 5 17 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 37 1 0 0 0 0 8 18 1 0 0 0 0 8 19 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 18 1 0 0 0 0 13 22 2 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 18 26 2 0 0 0 0 19 27 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 21 24 2 0 0 0 0 21 48 1 0 0 0 0 22 28 1 0 0 0 0 22 49 1 0 0 0 0 23 25 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 30 1 0 0 0 0 26 29 1 0 0 0 0 26 52 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 31 33 1 0 0 0 0 31 55 1 0 0 0 0 32 34 2 0 0 0 0 32 56 1 0 0 0 0 33 35 2 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > 53383142 > 1 > 1 6 27 35 4 12 20 33 2 10 19 29 22 32 31 30 36 37 15 25 23 9 26 8 17 3 28 16 34 14 5 11 24 13 18 21 7 > 46 1 -0.34 10 0.3 11 0.57 12 -0.14 13 0.12 17 0.63 18 0.18 19 0.36 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 0.09 28 -0.15 29 -0.15 3 -0.34 30 1.16 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 37 0.37 4 -0.57 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.48 7 -0.73 8 -0.63 9 0.5 > 7 > 9 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 acceptor 4 10 14 15 16 hydrophobe 6 12 20 21 23 24 25 rings 6 13 18 22 26 28 29 rings 6 27 31 32 33 34 35 rings 6 6 8 13 17 18 19 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E8FE600000001 > 113.392 > 45.701 > 10165383 225 17825123505884315847 10305334 12 17973405989300911530 10653451 467 17688856958889794295 10675989 125 17905336126336879582 11297750 10 18193864706078920958 11421498 54 17472709022249123235 12293681 160 17977958886410332854 12422481 6 17760656162508736298 12788726 201 17319857565729686392 13149001 5 18339655455396217958 13590594 115 17698170542993274088 14028597 1 17542790802930797938 140371 6 18271536299651537296 14400156 260 17333658176241817208 15351339 4 17687466762894106552 15439362 3 18272083881685232496 15775530 1 18266467674947342406 16090146 7 17250944206134412118 16988056 13 18127963123173924444 17980427 26 18121471614980496733 19319366 153 17400950512633473324 1979834 28 17330864798216229210 20739085 24 16969436686028655507 21033648 29 18334299734136151053 229495 10 17771919486609716446 23558518 356 18265038297046396439 23559900 14 18201432537190689372 25019877 29 16046500015966791614 25223398 141 17823440261320759143 283562 15 17619642280698066982 376196 1 18199163213720714160 3886686 26 18045467972885203570 469060 322 17047663622630542350 5171179 24 18269853058628737078 6086070 43 17692229856653003517 621550 34 17765730391776246706 7399639 24 17837498809955613138 9777508 108 18334860566891825779 9981440 41 17842253029446120456 > 671.78 9.1 8.17 2.26 6.34 6.53 0.4 0.99 8 -6 -5.4 -0.27 -1.48 5.46 > 1474.005 > 362 > 2 5 10 $$$$