42628040 -OEChem-03302403493D 50 53 0 1 0 0 0 0 0999 V2000 -5.4787 -3.5572 2.2282 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.3602 -2.3356 0.3905 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1142 5.3197 1.1353 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2762 -3.4836 1.2825 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1064 -2.4414 -0.8556 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1252 -0.5396 -0.8592 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 -1.1297 -0.2805 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9502 -0.9954 1.2709 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4681 0.6580 -1.6274 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9934 0.5683 -1.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2632 -0.5210 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 1.8917 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1474 -0.9560 -0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6243 -0.8526 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8064 2.8083 -1.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5134 2.1270 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1926 -0.6688 -1.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3977 -1.6676 0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1974 3.9602 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1223 3.2788 1.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8570 -1.8659 0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6977 -0.1567 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7385 -1.8041 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4883 -1.0926 -1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6932 -2.0917 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7331 4.1955 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1628 -2.1834 0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0036 -0.4744 -0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2361 -1.4876 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6021 5.4972 2.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0483 0.6268 -2.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2943 0.2090 -2.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5112 1.5041 -1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1765 2.6386 -2.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1787 1.4345 0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0329 -0.1289 -2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6071 -1.8982 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8638 4.6706 -1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5195 3.3992 2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0270 -2.4141 1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5638 0.6329 -1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2878 -0.8549 -1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8670 -2.6371 1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8399 0.0658 -0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2597 -1.7229 0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0910 -1.1134 2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6568 -0.4019 0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0070 6.4411 2.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9474 4.7069 3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4888 5.5950 2.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 2 23 1 0 0 0 0 3 26 1 0 0 0 0 3 30 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 11 2 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 19 1 0 0 0 0 15 34 1 0 0 0 0 16 20 2 0 0 0 0 16 35 1 0 0 0 0 17 24 1 0 0 0 0 17 36 1 0 0 0 0 18 25 2 0 0 0 0 18 37 1 0 0 0 0 19 26 2 0 0 0 0 19 38 1 0 0 0 0 20 26 1 0 0 0 0 20 39 1 0 0 0 0 21 27 1 0 0 0 0 21 40 1 0 0 0 0 22 28 2 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 42628040 > 0.8 > 1 17 29 41 21 32 26 22 15 43 35 27 19 38 44 11 40 39 28 4 25 14 37 23 33 13 31 10 24 2 20 36 42 16 9 3 34 8 18 30 12 6 5 7 > 44 1 -0.11 10 0.06 11 0.3 12 -0.14 13 0.1 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 1.45 20 -0.15 21 -0.15 22 -0.15 23 -0.01 24 -0.15 25 -0.15 26 0.08 27 0.11 28 -0.15 29 -0.15 3 -0.36 30 0.28 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.42 47 0.42 5 -0.65 6 -0.43 7 -0.49 8 -0.98 9 0.51 > 5.6 > 10 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 5 6 7 9 10 11 rings 6 12 15 16 19 20 26 rings 6 13 17 18 23 24 25 rings 6 14 21 22 27 28 29 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 028A73C800000001 > 88.6735 > 50.765 > 10074138 170 17980762632202260617 10985338 8 16268872734018537833 11070050 100 17693671715517161745 11411753 29 17915739774875574506 11456790 92 18336844000945038497 12166972 35 17676492722501228486 12293681 160 17545567112440146437 12516196 113 18410571769133605503 12522641 24 18053683635521653379 12741549 16 18059563664529192817 12788726 201 17763158277427437397 12988421 55 17407661274938754281 13140716 1 18268709420279777380 133893 2 17909794929186314805 13540713 4 17970056941782240959 13955234 65 18123758818283565953 14068700 675 18040716918643525422 14444916 359 17833829748608500616 14565420 104 17551526865468949025 14713325 29 17981886342071303846 14950920 106 18124061124638185627 14955137 171 18412547625893543879 15131766 46 16413190223690871682 15230672 131 17543350914476157924 15347590 135 18188756298448002730 15684970 41 18192686008081002554 15878777 1 9938695936669637940 15927050 60 17834684073131385902 17913733 40 17765164147830355513 17980427 23 17917998244166412857 17980427 26 17768800210771270957 1813 80 18130515162432882287 20600515 1 18264498290950669541 21033648 29 16916792812810783999 21120745 212 18268441126879471012 21304253 13 18341890767041313813 21304303 172 18200032811981558741 21344244 181 11026081201501154072 21344244 78 17846790628356106123 21796203 349 18194711308483502187 23558518 356 16972500453936595967 23559900 14 17968376870761218559 23845131 108 17188412664358530872 244849 19 18043505383389655021 249999 5 18122347045321943705 283562 15 18191866713099158986 3418910 222 18337111177996673484 3552219 110 18262256434139482500 376196 1 16551725578733950493 4408954 87 17053602708441339225 469060 322 18265061232282435960 5104073 3 18193576656435195323 5219985 13 10447918464895192258 5895379 119 17057563312448396801 6004065 56 18411973689788683127 613672 6 18341336591611646511 6371380 46 18187355490748240191 6376802 137 18334860476655555634 6679774 75 17683794785833646552 6697151 62 18339625811890286575 6703917 75 17253737364969201861 79837 15 17403174798775299498 9962374 69 18270112552595972847 > 594.63 12.85 6.59 1.85 7.97 10.22 -0.57 -19.41 -3.69 -6.78 -5.06 0.23 0.95 1.9 > 1275.939 > 337.3 > 2 5 10 $$$$