56951829 -OEChem-04252408163D 43 46 0 0 0 0 0 0 0999 V2000 7.0905 -0.2155 1.3014 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0734 4.9282 -0.1527 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6201 -1.8165 -0.4687 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1361 -1.3496 0.9625 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7594 2.1463 -0.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0233 -2.8528 0.5976 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7337 -3.1525 0.0855 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0555 -1.6194 -1.7904 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1010 1.8293 0.2290 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8483 -0.8025 0.6399 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1137 2.6494 1.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5269 2.3275 -0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9027 0.7240 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5805 3.9986 1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1178 3.6403 -1.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5256 -0.5483 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3553 1.0014 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3052 -0.1311 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8628 -1.4390 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4339 -1.7123 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6674 0.1152 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7764 -2.4997 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2410 -1.1091 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5765 -0.9434 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1317 -2.2484 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9519 -0.3918 -1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2487 -0.0351 -0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4795 -0.4931 0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1895 2.7797 1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 2.1418 2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4208 1.5946 -1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6052 2.4544 -0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4066 4.6001 2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6626 3.8954 1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1820 3.5157 -1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3611 4.0006 -2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 0.0465 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0412 1.1233 -0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4527 -3.5256 0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6324 -0.7494 -0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8410 -3.0710 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5628 -0.1329 -2.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9686 0.5302 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 7 2 0 0 0 0 3 8 2 0 0 0 0 3 10 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 4 28 1 0 0 0 0 5 17 2 0 0 0 0 6 20 2 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 16 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 26 2 0 0 0 0 24 25 2 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 28 2 0 0 0 0 27 43 1 0 0 0 0 M END > 56951829 > 0.8 > 1 34 21 29 11 33 16 31 8 17 20 12 9 30 2 15 7 22 5 14 4 32 18 10 13 27 28 24 6 25 26 3 23 19 > 35 1 -0.06 10 -0.75 11 0.37 12 0.37 13 0.11 14 0.23 15 0.23 16 0.21 17 0.47 18 0.09 19 0.09 2 -0.46 20 0.47 21 -0.15 22 -0.15 23 -0.02 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.1 3 1.5 37 0.42 38 0.15 39 0.15 4 -0.08 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.57 7 -0.65 8 -0.65 9 -0.84 > 5.2 > 11 1 1 hydrophobe 1 10 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 5 4 23 26 27 28 rings 6 13 16 17 18 19 20 rings 6 18 19 21 22 24 25 rings 6 2 9 11 12 14 15 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0365041500000001 > 74.9892 > 55.864 > 10670039 82 18265913393181871766 10906281 52 18266762271033486883 10930396 42 18194935618199085424 1100329 8 18266742570055605287 11115154 58 17559368329428492589 11578080 2 13540812745500605843 11646440 116 18339935877963438579 12107183 9 17324632294659833442 12156800 1 16300876162590073764 12166972 35 17676208000592350534 12236239 1 17603301557539437154 12516196 113 18341895216131774642 12788726 201 18335136432461945746 13140716 1 18411423938132118504 13402501 40 18201148932400375544 13540713 4 17827352495849910795 13782708 43 17560253414402345278 138480 1 14735355880414365093 14068700 675 18201432623474670019 14081887 123 18340206263571655492 14787075 74 18334297569330092115 14790565 3 17476647477680983937 15131766 46 15553294065591965824 15439362 3 17976819006469467581 15927050 60 17548983711810647380 15961568 22 18411425020822365572 167882 2 17976262653190063741 17980427 23 17703525358378510889 18336668 15 18113900485038030029 20600515 1 18339656610525928454 20642791 13 18200881664917257065 20642791 178 18261971716515210493 20642791 239 17898314915432954020 20715895 44 17680981894948498709 21033648 29 17418365892128068379 21049683 271 18189344635430727517 2260408 40 17201111216796355259 23402539 116 18409726261760899742 23557571 272 18270692956451738630 23558518 356 17902799552590035906 23559900 14 18265608974115474729 24771293 8 18201718504787419056 24771750 20 18047200919222239341 25019877 29 16988565749021843222 283562 15 18265614290614957592 3178227 256 18262534654053313275 3298306 158 17691417720743378092 335352 9 18410007746382086247 392239 28 18412829088253923386 4280585 95 18336256933684625903 463206 1 18197220454073302023 469060 322 18338808827279725912 532947 4 18052542359146840696 57527585 103 17461760317303880234 6443956 14 18340771558324461121 6669772 16 17693099977570444917 7399639 24 18060138692121002534 9962374 69 18197212762758091535 9981440 41 18261959552962646146 > 560.28 11.75 4.96 1.23 10.89 6.99 -0.14 -8.43 1.46 -2.24 0.16 1.23 0.46 0.02 > 1167.242 > 322.8 > 2 5 10 $$$$