54676686 -OEChem-04232404193D 50 52 0 0 0 0 0 0 0999 V2000 -3.1384 1.6154 -1.2902 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1915 -3.1461 -0.6470 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2900 0.9583 1.6116 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9797 -2.5170 1.3873 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7945 1.2363 -1.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0920 2.0887 -2.2815 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4231 0.6193 0.7682 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6524 -0.6202 0.1643 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0336 2.7654 -0.0322 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8928 1.9179 1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0786 3.0819 0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3343 -0.2285 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 -1.4777 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1001 0.2491 1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6459 -1.0893 0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5459 4.4282 1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1779 3.0873 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4996 -1.8959 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6669 0.1566 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 -2.3116 -1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7530 -1.5001 0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5458 -0.6815 -0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1085 -1.9162 -1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0662 -0.7005 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8550 0.2624 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6678 -1.7663 0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2455 0.1595 -0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0583 -1.8692 0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8473 -0.9063 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9553 2.1165 1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 1.9052 2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0196 3.0007 0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9421 5.2487 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4534 4.4468 2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5933 4.6221 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 2.1903 -1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6463 3.9491 -1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2205 3.1457 -1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0957 1.1025 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4960 -3.2804 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5694 -0.3662 -1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7872 -2.5706 -1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2592 0.1767 -0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8878 -3.7657 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1330 -2.5527 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8828 0.9000 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5283 -2.6983 1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9299 -0.9856 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 2.9888 0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6697 3.5713 -0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 25 1 0 0 0 0 2 18 1 0 0 0 0 2 44 1 0 0 0 0 3 14 2 0 0 0 0 4 21 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 21 1 0 0 0 0 8 24 1 0 0 0 0 8 43 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 19 2 0 0 0 0 13 18 1 0 0 0 0 13 20 2 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 19 22 1 0 0 0 0 19 39 1 0 0 0 0 20 23 1 0 0 0 0 20 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 29 1 0 0 0 0 27 46 1 0 0 0 0 28 29 2 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 54676686 > 0.8 > 1 53 44 57 34 42 58 54 39 50 32 79 59 4 69 5 43 78 18 17 13 14 83 68 55 76 11 33 56 47 28 63 82 35 51 70 81 41 36 37 60 77 71 25 2 74 31 21 20 23 48 65 64 61 30 46 62 80 6 75 52 16 40 38 3 45 73 12 19 72 22 66 7 15 24 10 27 67 26 49 9 29 8 > 38 1 1.45 10 0.3 12 0.12 13 0.03 14 0.62 15 0.03 18 0.05 19 -0.15 2 -0.53 20 -0.15 21 0.62 22 -0.15 23 -0.15 24 0.12 25 -0.01 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 44 0.45 45 0.15 46 0.15 47 0.15 48 0.15 49 0.42 5 -0.65 50 0.42 6 -0.65 7 -0.48 8 -0.55 9 -0.98 > 6 > 11 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 3 11 16 17 hydrophobe 6 12 13 19 20 22 23 rings 6 24 25 26 27 28 29 rings 6 7 12 13 14 15 18 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 03424CCE00000001 > 83.1644 > 55.862 > 10165383 225 17838344333996771625 10366900 7 18040438789235290067 10498660 4 17677887938258260213 10670039 82 17530965748093454455 11513181 2 18121226646925290823 11595378 159 16515673438545756855 12035758 1 18268691944775021856 12107698 1 18202280273820064637 12166972 35 18187940447676548222 12236239 1 16056884628160332499 12403259 415 18409164419940124035 13134695 92 17418086616316537776 13402501 40 18335422382720595366 13757389 114 16319513220073648772 13782708 43 18334296461255351915 14251757 17 18411979126683743843 15081414 286 18272937128952047600 15210252 30 18188778224076790988 15961568 22 17606117522639948709 17909252 39 18341901813634337616 21033648 29 18410282610486165427 21033650 10 17387713604116164238 21792961 116 18263944193611238134 221357 26 18413388713744421087 22182313 1 18339067263898795120 22393880 68 18262232227202414355 23536364 44 18197223542318058222 23557571 272 18113902680267588059 23559900 14 18411979161486587243 350125 39 18336552693553738501 46194498 28 18337113466011371612 469060 322 17169009823966514617 508706 21 18113611266683768477 5281201 14 18411983572043382207 59755656 215 18335701616088744527 6287921 2 18265051512534412509 6823239 73 18260260854404488829 7495541 125 18409732863283694142 7808743 9 17459185175451714821 > 556.37 11.95 4.11 1.47 6.6 3.6 0.32 -3.13 2.76 -3.11 -0.32 0.36 0.57 3.45 > 1189.085 > 309.4 > 2 5 10 $$$$