56951831 -OEChem-04262406523D 47 50 0 0 0 0 0 0 0999 V2000 -6.6300 1.3809 -1.2527 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.9658 2.0249 0.5147 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5284 2.0067 -0.9101 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6986 -2.5973 0.1186 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8108 2.6318 -0.5650 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4363 1.7094 1.8280 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8602 3.3729 -0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1278 -1.8371 -0.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3268 -3.2723 -0.0588 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3753 0.9210 -0.6191 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1185 -2.7059 0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6053 -2.1964 -1.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6222 -2.8255 1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0984 -2.3268 -1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1001 -0.8798 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9385 0.4395 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7579 -3.4184 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4884 -1.3981 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6126 -0.4385 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0272 1.4369 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3920 0.9275 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9160 -0.9102 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 1.8222 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9878 -0.0167 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7644 1.3470 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6812 1.5941 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4976 0.9844 1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8364 0.8542 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9923 1.3696 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3617 -2.3096 1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3091 -3.6982 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2158 -3.1494 -1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4587 -1.4594 -2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7776 -3.5465 1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0140 -1.8580 1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6030 -2.6847 -2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5254 -1.3464 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2764 -3.7900 -0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2235 -2.4728 0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9295 -4.1545 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0427 0.1918 -0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1185 -1.9686 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3184 2.8898 -0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9976 -0.3852 0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5999 2.0407 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1536 0.6450 2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6376 0.4024 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 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 26 1 0 0 0 0 3 26 1 0 0 0 0 3 29 1 0 0 0 0 4 18 2 0 0 0 0 5 20 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 17 1 0 0 0 0 10 16 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 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 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 29 2 0 0 0 0 28 47 1 0 0 0 0 M END > 56951831 > 0.8 > 1 20 23 19 12 24 6 30 14 27 35 16 15 5 29 31 25 22 4 26 11 21 34 9 13 32 33 8 17 7 10 18 28 3 2 > 36 1 -0.06 10 -0.75 11 0.37 12 0.37 13 0.27 14 0.27 15 0.11 16 0.21 17 0.27 18 0.47 19 0.09 2 1.5 20 0.47 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.02 27 -0.15 28 -0.15 29 0.1 3 -0.08 4 -0.57 41 0.42 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.65 7 -0.65 8 -0.84 9 -0.81 > 5.2 > 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 26 27 28 29 rings 6 15 16 18 19 20 21 rings 6 19 21 22 23 24 25 rings 6 8 9 11 12 13 14 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0365041700000001 > 76.0036 > 60.941 > 10675989 125 17326327728594542357 10688039 33 17827928635384095539 1100329 8 18410857689427665760 11370993 70 18335140835083069873 11578080 2 17202183304751251266 12156800 1 18124002832645432843 12236239 1 17846213302551623949 12422481 6 18052010101472822763 12788726 201 18264765635659315650 12838862 33 18338497673662475661 13140716 1 18340488988479314600 13583140 156 17530969064024393665 13947920 75 17274807061415009117 14765038 42 18129398041919338081 14787075 74 18059571343540730137 14790565 3 17831030383408584180 14866123 147 18408037395179793594 14931854 50 18268688629171013583 15131766 46 16155425158760791460 17138139 8 17914867999170884327 17492 54 18342448219700041485 18603816 31 16009026181928475448 20028762 73 18056752131572096407 20197701 30 18336263444580616673 21133410 90 17130711759470192331 21236236 1 18340206396504885462 23227448 37 18410295817315597135 23419403 2 17058645394423373464 23559900 14 18272651268898318744 25147074 1 18188493588304414820 335352 9 18410292476780399182 338550 245 18261118516602798548 350125 39 18267026235280396901 404807 14 15044737767929160526 4340502 62 18410297982058332973 463206 1 18410857676532376773 469060 322 17168139083197195455 474229 33 18341051834957615493 484989 97 18265328581845498063 5104073 3 18338786923563350496 5171179 24 17557129911545510824 5486654 2 18412547582859520133 59755656 215 18339083683922465956 6438718 38 18059858406196027047 > 572.03 12.27 4.16 1.18 1.13 2.75 -0.13 -5.68 1.25 -2.8 -0.11 -1.26 0.02 0.08 > 1203.726 > 326.3 > 2 5 10 $$$$