69705785 -OEChem-03282417553D 53 55 0 0 0 0 0 0 0999 V2000 0.2022 -1.6754 0.8594 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7640 3.7711 0.3776 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4193 -0.5613 -0.8112 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3270 -0.9427 0.5880 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2526 1.5376 1.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9441 0.9353 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7264 2.9534 1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7236 1.9617 -0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3895 0.6541 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1621 -0.5309 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7372 -0.5562 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1497 3.2235 -0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3483 1.7333 -0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2190 -1.3844 -0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9453 -0.8936 -1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3837 -1.7615 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5436 2.8144 0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4629 2.7742 -1.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6883 0.6591 0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2787 -1.1003 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4887 -2.7484 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6826 -1.7566 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3349 -0.5462 0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7114 -3.0743 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6763 -3.2106 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5543 -2.2754 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9616 1.5572 2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4084 0.9084 1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 3.4094 1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8326 2.9196 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7088 1.8221 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 3.4827 -1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0847 3.7053 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8315 1.3095 -1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4244 4.7246 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 -1.4351 -2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9950 0.1625 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2487 0.1101 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5028 3.1216 1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9934 2.2580 1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 3.7237 0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4625 3.0796 -1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9033 3.6833 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5735 2.1890 -2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2183 1.5879 0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7827 -3.4609 -0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1987 -2.6873 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3460 -0.5423 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4539 -3.8653 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0921 -3.0629 -1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1055 -3.3626 0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9076 -4.2694 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4942 -2.5844 1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 2 35 1 0 0 0 0 3 11 1 0 0 0 0 3 20 1 0 0 0 0 3 38 1 0 0 0 0 4 10 1 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 10 1 0 0 0 0 6 13 2 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 19 2 0 0 0 0 10 14 2 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 20 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 21 25 2 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > 69705785 > 0.8 > 1 9 60 56 55 62 50 26 21 63 27 36 61 25 2 42 17 59 3 41 16 39 54 48 10 18 32 53 31 23 34 44 58 37 40 20 38 46 51 33 19 30 5 29 15 8 22 45 35 43 52 13 24 14 4 57 7 12 28 47 6 49 11 > 33 1 -0.57 10 0.34 11 0.12 12 0.41 13 -0.29 14 -0.14 15 0.2 16 -0.14 19 -0.15 2 -0.9 20 0.57 21 -0.15 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 0.16 3 -0.55 34 0.15 35 0.36 38 0.37 4 -0.62 45 0.15 46 0.15 47 0.15 48 0.15 5 0.14 52 0.15 53 0.15 6 -0.17 7 0.27 8 0.14 9 -0.14 > 6.8 > 9 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 acceptor 3 8 17 18 hydrophobe 6 2 5 6 7 12 13 rings 6 4 10 14 21 25 26 rings 6 9 11 16 19 22 23 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0427A03900000001 > 82.872 > 45.671 > 10670039 82 18265911322607423132 11582403 64 16736068186987683077 12107183 9 17903349313052273858 12422481 6 18194991607255787665 12978246 48 18412544318873934986 13583140 156 17988348321973135690 14251751 93 18335980887345929305 14341114 176 18410858776212556210 14466204 15 18410847738599994250 14787075 74 17973163112958327707 14849402 71 18122624127191234744 17492 89 18410858750295527130 17844677 252 18409735049706988382 19315092 285 16953342936622095522 19930381 70 17834671973949952289 20715895 44 18123185697969634301 20739085 24 18333726893795641524 21033648 29 17488724693746482058 21065198 57 18337670815354299830 22749437 52 18270398282966959724 23227448 37 18338796719692746581 23522609 53 17751100033097052246 23558518 356 18334298660325235650 23559900 14 18412820278822799010 23598288 3 18201431506308699287 3117164 225 18048586028784976490 350125 39 18410295825947580308 392239 28 18262247728035279179 4214541 1 18410009918612476198 469060 322 18049170152657882009 5081480 168 16841660906434894486 508706 21 18263635173911882660 5104073 3 18338223891773779818 7097593 13 18265052440400517198 7164475 11 18410576223124857108 9981440 41 18049441444830928043 > 514.26 10.68 4.72 1.08 5 2 -0.05 -2.11 1.22 -2.92 -0.04 -0.04 0.53 -0.23 > 1091.577 > 284.9 > 2 5 10 $$$$