72678397 -OEChem-04162414253D 73 77 0 1 0 0 0 0 0999 V2000 -2.3342 3.3843 0.2153 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2627 -1.4655 2.2857 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0681 2.5814 -1.6810 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9298 -6.2404 -0.9929 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 1.1379 0.7922 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 2.0732 0.0611 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9439 -2.5434 0.3934 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9714 2.0219 0.3506 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2780 0.3914 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 1.3056 1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -0.9958 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5661 0.3557 1.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6138 0.9690 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7428 -0.2145 0.9321 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6867 -1.2189 0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 1.6830 1.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4366 2.2584 -0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2419 -2.2479 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1973 2.0150 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 2.2494 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 -3.1951 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3093 -0.4211 2.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0429 3.2839 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1458 1.6735 -1.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0051 3.9036 -1.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0443 2.6933 -2.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5290 -2.6787 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8987 2.2504 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5896 -4.5413 -0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7424 -4.0214 -0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6978 -4.9389 -0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3430 2.1570 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8446 0.8425 -0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2272 2.6241 1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1819 -7.1317 -0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8213 1.0497 2.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4822 2.3586 1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 -0.4160 1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3201 0.0816 2.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 1.1433 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1916 0.2265 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5324 -0.3519 0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 1.5960 2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7240 2.4851 1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8581 3.0885 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7135 2.5479 -1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7177 1.2475 0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8544 -2.9773 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8249 0.4807 2.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5332 -0.6784 3.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7122 3.9848 0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0787 3.0084 0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1261 1.7412 -2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4984 0.6545 -1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0750 4.4642 -1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8452 4.5821 -1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0675 2.3045 -2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7049 2.9247 -3.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3615 -1.9842 -0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4463 -5.2027 -0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7383 -4.3415 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6153 -1.5768 3.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8334 1.6094 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3812 2.9185 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8770 0.9388 -1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2274 0.5280 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8115 0.0397 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2614 2.7620 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8693 3.5788 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2262 1.9004 1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1836 -8.1232 -1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 -6.8573 -1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5742 -7.2198 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 22 1 0 0 0 0 2 62 1 0 0 0 0 3 28 2 0 0 0 0 4 31 1 0 0 0 0 4 35 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 20 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 28 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 7 48 1 0 0 0 0 8 28 1 0 0 0 0 8 32 1 0 0 0 0 8 63 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 14 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 21 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 47 1 0 0 0 0 21 29 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 30 2 0 0 0 0 27 59 1 0 0 0 0 29 31 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 M END > 72678397 > 1 > 1 56 50 25 37 45 18 19 5 57 26 28 54 40 3 17 32 39 23 33 64 31 62 15 63 66 65 49 38 59 36 11 4 53 47 44 61 13 55 34 20 24 16 8 35 21 12 6 46 9 10 48 43 27 7 30 22 29 42 2 52 14 51 58 60 41 > 32 1 -0.57 10 0.3 11 -0.18 14 0.48 15 -0.33 16 0.3 17 0.3 19 0.06 2 -0.68 20 0.57 21 -0.15 22 0.28 27 -0.15 28 0.69 29 -0.15 3 -0.57 30 -0.15 31 0.08 32 0.3 35 0.28 4 -0.36 48 0.27 5 -0.66 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.4 63 0.37 7 0.03 8 -0.73 9 0.18 > 9.6 > 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 3 32 33 34 hydrophobe 5 19 23 24 25 26 rings 5 7 11 15 18 21 rings 6 18 21 27 29 30 31 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 16 17 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0454FBFD00000001 > 86.7771 > 71.223 > 10258939 38 17969238857401304371 10290309 65 18340781394427413786 105312 117 18335135410186298196 10675989 125 18123753054532893856 10940486 97 18118408577972131084 11763715 3 17252039723130755484 12788726 201 17900806447188228419 12988421 55 18271261485441142161 13149001 5 17828217489151069859 13540713 4 18116167567152437049 14866123 147 17840039763995313954 15230672 131 18410298004809744022 15297060 5 18413107247221515289 15324884 4 17462309958055893185 15439362 3 18121495752776691469 15775530 1 18189346688810080691 16988056 13 17614551549871702541 20771845 165 18043531620607310132 21033648 144 18041555841399109621 21033648 29 18271236222676317352 22182313 1 18188791452380558785 23559900 14 18048879589751457571 23569943 247 14187643329363930588 24771750 20 18264501606291083319 255183 313 17982757434221476627 3103668 31 18049992591903750167 4015057 19 17615984209612556467 4017518 198 18410856530545748974 4409770 3 18265608973714528617 44802255 64 18336552711229668556 4516262 110 18267016164395829189 46194498 28 17901650585083896277 5080951 261 17702096074545033684 5085150 59 18410844482629746288 5171179 24 17616245880152362452 5223283 242 17115492499380798423 6669772 16 18340770342874804797 6691757 9 18272086145738918848 6898599 12 18264488563267130940 70251023 43 16465304059074218498 9961470 85 18342733006540285666 9981440 41 18408886235177849041 > 676.88 11.92 8.65 1.72 12.64 19.42 -0.18 -21.37 2.35 1.91 4.14 -1.85 -0.58 3.01 > 1450.188 > 373.9 > 2 5 10 $$$$