46223435 -OEChem-04232411033D 61 66 0 1 0 0 0 0 0999 V2000 0.2796 0.2140 2.5968 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4957 2.1469 -2.3333 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7512 0.5234 0.5434 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4158 -0.8422 1.5936 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5503 1.4680 -0.4020 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9696 1.5021 -0.2465 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9937 0.5443 -0.3147 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1414 0.4588 0.9919 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0049 1.0371 -1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2052 1.4625 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6354 0.5538 -0.9079 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4196 -0.8920 -0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 -1.6287 0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3474 0.4204 1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4854 1.5032 -1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0164 1.4347 -1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7274 2.9102 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6673 0.4434 0.6253 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0043 1.0264 1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0955 -1.4837 -1.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3801 -2.9680 0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 0.7161 1.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4103 -2.8398 -1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0581 -3.5764 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2766 0.6116 1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1506 0.7531 0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8818 -0.3678 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8445 1.8884 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0184 0.1296 -0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6852 -1.7623 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9720 -0.7010 -0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6307 -2.6054 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7559 -2.0807 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2765 1.2493 1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2181 0.6425 -2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9739 2.1235 -1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4037 -0.4566 -1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8713 -1.2341 2.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3933 1.5709 -2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6299 0.5420 -1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7318 2.2688 -1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4039 3.4057 -0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9238 3.0058 0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5586 3.5237 0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7775 -0.5228 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5088 1.1073 2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3383 -0.9478 -2.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3544 2.0439 -0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1181 -3.5411 1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7114 1.6700 2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9145 -0.0549 2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9280 -3.3325 -2.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3171 -4.6300 -0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7278 0.3555 2.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8989 0.5170 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6400 2.9362 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6642 2.1327 -0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8139 -2.1877 0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8482 -0.2935 -1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4843 -3.6818 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4776 -2.7539 -1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 15 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 38 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 5 48 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 6 57 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 20 2 0 0 0 0 13 21 2 0 0 0 0 14 18 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 19 25 2 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 22 26 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 56 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 M END > 46223435 > 0.8 > 6 38 35 36 33 25 20 45 37 39 42 46 23 44 2 11 32 9 41 40 24 29 43 13 10 30 47 28 8 34 15 31 21 7 22 5 27 14 4 17 26 19 16 12 3 18 1 > 44 1 -0.57 10 0.14 11 0.36 12 -0.14 13 0.1 14 0.57 15 0.57 18 0.36 19 -0.29 2 -0.57 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 -0.15 25 -0.3 26 -0.18 28 -0.3 29 -0.15 3 -0.66 30 -0.15 31 -0.15 32 -0.15 33 -0.15 38 0.4 4 -0.87 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.73 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.27 58 0.15 59 0.15 6 0.03 60 0.15 61 0.15 7 0.14 8 0.67 > 4.8 > 15 1 1 acceptor 1 2 acceptor 1 25 hydrophobe 1 4 cation 1 4 donor 1 5 donor 1 6 cation 1 6 donor 3 10 16 17 hydrophobe 5 3 7 8 9 11 rings 5 4 7 8 12 13 rings 5 6 26 27 28 29 rings 6 12 13 20 21 23 24 rings 6 27 29 30 31 32 33 rings 6 3 5 11 14 15 18 rings > 33 > 4 > 0 > 0 > 0 > 0 > 1 > 6 > 02C1504B00000006 > 128.7425 > 76.959 > 10076449 9 14635155668531934523 10369192 42 14490486239514827842 10670039 82 15430599425620134702 11135926 11 16008740300156933024 117089 54 17757840300810648875 11763715 3 18198927936077222112 11796584 16 18060143128632015894 12553582 1 17168133555405330737 12596602 18 17703791466125734106 12633046 712 18059564828107113772 12655364 131 14763525724446897015 13583140 156 17703217533345273208 13690498 29 18341046410693755399 13782708 43 17988917920240571399 14840074 17 16660363645127083191 14856354 85 18343023285170993813 14910302 57 18338222804819589960 14955137 171 17968107412538915185 15064986 266 18337680810027904419 15183329 4 18339638949905048792 15352257 5 18412826885089168286 15361156 5 18040729056331711540 15537594 2 17313100843506996114 15799311 1 18340499897611636022 15849732 13 18040720238895753773 17844677 252 18343303703902552536 18603816 31 17773574067163205846 19958102 18 18336535084341130791 22393880 68 18408598158952422986 23516275 137 18123214332437814234 23559900 14 18271798055673860680 23576562 1 17603863451568759949 25269216 80 18042138698420342350 335507 130 18188781651381207860 4073 2 18336829783927879602 44062 13 18343017787454592339 4435113 14 18270976703836213150 469060 322 13758356695823722171 484985 159 17275108366636033115 5081480 168 15719398372903606924 59755656 520 18272369733913274961 9981440 41 16343428298167364557 > 647.46 17.07 3.17 1.69 22.12 2.38 -0.03 5.07 2.17 -2.43 0.69 -0.92 -0.31 0.25 > 1455.353 > 341.3 > 2 5 10 $$$$