56951833 -OEChem-04262400563D 50 53 0 0 0 0 0 0 0999 V2000 -6.3196 2.1383 -1.3075 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6531 2.2112 0.5654 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1826 2.4797 -0.8929 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 -2.6832 -0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1835 2.6290 -0.4460 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1754 1.7897 1.8688 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4245 3.5687 0.1073 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1227 -1.6893 -0.3767 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4478 -2.9171 -0.2838 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1384 1.1159 -0.6128 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6168 -1.9267 -1.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 -2.5874 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1207 -1.9434 -1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 -2.5900 0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1724 -0.8200 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8905 -2.9527 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1261 0.5148 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 -1.4644 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7087 -0.6066 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2505 -3.9982 0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2951 1.4139 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6078 0.7802 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9638 -1.1969 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7557 1.5775 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1069 -0.4004 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0029 0.9843 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3986 1.9289 0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2799 1.3479 1.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6165 1.3551 0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7059 1.9414 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3028 -2.8904 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3942 -1.1679 -2.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2801 -2.2762 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1294 -3.6023 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4669 -0.9426 -1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6371 -2.2131 -2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0449 -1.6119 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9145 -3.3321 1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2776 -1.9742 0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3996 -3.2207 -0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7632 -4.9581 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0020 -3.6792 2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3323 -4.1721 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8603 0.4601 -0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 -2.2743 0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6990 2.6593 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 -0.8608 0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8938 1.6024 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9830 0.9347 2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4630 0.9466 1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 10 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 3 30 1 0 0 0 0 4 18 2 0 0 0 0 5 21 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 M END > 56951833 > 0.8 > 1 31 34 54 6 18 9 32 49 43 20 28 53 41 29 16 47 26 37 12 50 30 23 21 7 42 24 35 38 15 46 22 48 44 51 19 25 45 36 5 3 17 8 2 10 27 14 11 39 4 33 52 40 13 > 36 1 -0.06 10 -0.75 11 0.37 12 0.37 13 0.27 14 0.27 15 0.11 16 0.27 17 0.21 18 0.47 19 0.09 2 1.5 21 0.47 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.02 28 -0.15 29 -0.15 3 -0.08 30 0.1 4 -0.57 44 0.42 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.65 7 -0.65 8 -0.84 9 -0.81 > 6.2 > 12 1 1 hydrophobe 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 cation 5 3 27 28 29 30 rings 6 15 17 18 19 21 22 rings 6 19 22 23 24 25 26 rings 6 8 9 11 12 13 14 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0365041900000001 > 74.3441 > 60.941 > 10675989 125 17182495102074721677 10688039 33 18045506576098998051 1100329 8 18411419514199914792 11578080 2 17130403865754095738 12156800 1 18194372654780630539 12236239 1 17703221793921532860 12422481 6 18054821544120379475 12788726 201 18336259158583414706 13140716 1 18341050808903777352 13583140 156 17676213428972271457 13947920 75 17131251507472502405 14765038 42 18130241345836755425 14787075 74 17988074474599945065 14790565 3 17975987776006150708 14866123 147 18336261246001064186 15042514 8 18411985771251487900 15131766 46 16445062897022125756 17138139 8 17914865774383346629 17492 54 18270951350780524453 18603816 31 16153426122030428880 20028762 73 17912916193679781487 20197701 30 18337388223543329420 20587220 17 17123707591482236249 21041028 32 18195247938734570999 21133410 90 17202768232484719801 21236236 1 18412825823931227886 21304304 249 18193552264624700786 22182313 1 17774184355966393718 23227448 37 18410577266591056319 23419403 2 17130699668451614064 23559900 14 18343298176374594904 23576562 1 18115323271003317892 25147074 1 18260832640165557988 335352 9 18339079281950382646 3380486 145 18264229017939636705 338550 245 18333739039209066564 350125 39 18339928237068587633 463206 1 18411981347403992277 469060 322 17458058296055003623 5104073 3 18339068377012412170 5171179 24 17629465656218564992 5486654 2 18341051813430369380 > 592.61 12.4 4.69 1.2 4.94 2.87 -0.05 -4.09 0.66 -5.78 -0.42 -1.3 0 0.75 > 1242.565 > 338.9 > 2 5 10 $$$$