70006314 -OEChem-05032420423D 47 48 0 1 0 0 0 0 0999 V2000 3.2379 -2.7039 0.0777 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.5178 1.2941 0.6476 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7936 0.4961 0.3634 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8318 0.1398 -0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6929 -0.5389 1.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2582 -0.0051 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4343 0.7672 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2773 -0.3753 -1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2637 -1.9357 1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6911 -0.5461 -0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1923 1.0025 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2979 0.8056 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6665 0.9034 1.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5056 0.4110 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6467 0.5099 -1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0154 0.6077 1.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9049 0.1062 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3817 -1.2044 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7870 1.1720 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7406 -1.4494 -0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1460 0.9269 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6228 -0.3837 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1132 1.4360 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8337 0.9278 -1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5380 -0.7834 -1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6513 -0.6073 2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9776 -0.1757 2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5620 0.9327 0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2896 -0.7842 0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0770 -0.1645 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5588 1.5124 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2821 0.4005 -2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9686 -1.3085 -1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2320 -2.5960 1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9656 -2.3717 0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2647 -1.9349 0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7315 -1.3427 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0474 0.3796 -0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3759 -0.8072 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3290 0.9040 -1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2898 1.0553 2.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0144 0.3661 -2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6711 0.5342 2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4353 2.2012 -0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1320 -2.4634 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8330 1.7565 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6809 -0.5743 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 9 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 13 16 2 0 0 0 0 13 41 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 22 2 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 M END > 70006314 > 1 > 1 25 7 46 37 39 67 40 2 50 84 15 10 36 70 56 43 52 44 18 13 59 71 63 48 77 30 3 58 80 69 76 57 74 21 72 26 24 32 23 16 90 55 51 62 19 82 34 38 42 54 9 49 14 11 8 47 41 66 12 35 86 29 89 73 88 64 87 28 61 83 6 78 53 20 33 81 4 79 65 75 17 22 31 45 91 27 68 5 60 85 > 21 1 -0.11 11 0.08 12 -0.15 13 -0.15 15 -0.15 16 -0.15 18 0.11 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 7 0.28 > 8 > 7 1 1 hydrophobe 1 10 hydrophobe 1 2 acceptor 1 9 hydrophobe 5 3 4 5 6 8 hydrophobe 6 11 12 13 14 15 16 rings 6 17 18 19 20 21 22 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 042C362A00000001 > 59.1739 > 35.525 > 10299344 5 18202566177045018965 10595046 47 18340771446982469496 106641 1 16056871443032324178 10835480 77 18188213216211574732 11796584 16 18409453574371549370 12166972 35 15195283148901141939 12236239 1 17917999326730208544 12516196 113 18060698390082469568 12596602 18 15913322494390991690 13533116 47 18343015563152260403 13668630 136 17704073979899104535 13685833 64 17704070707429501537 14178184 131 17630884014420860335 14251764 18 17989491818735172705 14849402 71 12535046664430785626 15048467 5 13045942395976520853 15183329 4 17821725010190531625 15475509 35 17916853630834198610 15690457 1 17275097345707169431 15706992 2 10303520762982656066 1577012 14 16660913393490864045 17134984 74 18333729117544956194 17492 89 17842565033430328574 17834072 8 17603303756799380751 18335252 114 11241967105205553435 20028762 73 16056875857826058749 20281389 69 9007060157977844095 21150785 3 18040432200908146189 21267235 1 16343707638018249896 2215653 11 18407757041278659091 22224240 67 10807934869341432949 23198884 109 18040714754212012709 23402539 116 16298389080452058924 23522609 53 17630353971720740785 23559900 14 18335138751591681289 249057 3 17385728027871258157 2838139 119 7925628865123419171 29717793 49 18113620084035329741 3004659 81 18186518808499495409 3009799 131 17095524006361454292 34797466 226 18113899381384785868 351380 3 17560797719042241124 3633792 109 18260545594320917149 4098825 35 18336542712741047285 4325135 7 18410857664158515492 4340502 62 18413105074869045450 465052 167 17418093217633857156 59682541 35 12967119541295096719 59755656 215 17603865580917651474 > 452.82 20.45 1.76 1.24 27.15 1.28 0.3 4.64 -7.77 -1.84 0.19 0.9 -0.05 0.2 > 920.138 > 269.5 > 2 5 10 $$$$