53377440 -OEChem-03282416173D 38 39 0 0 0 0 0 0 0999 V2000 -3.2731 2.6432 1.3805 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 -2.5446 0.8379 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2708 -1.8779 0.2142 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 1.1500 -0.7711 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 0.1568 -0.6657 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9066 -0.6328 -0.1075 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4568 -0.9857 0.2262 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 1.4333 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8960 0.6424 -1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6791 2.6423 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9583 1.8925 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3797 -1.0828 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9655 -1.4492 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 -1.3309 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5132 -2.6112 0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5247 0.2703 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0405 0.1997 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2013 1.2787 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2426 -0.7158 -0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5959 1.3009 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6373 -0.6937 -0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3141 0.3145 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6123 0.7905 1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7831 1.2699 -1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -0.2090 -1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6929 2.3383 0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1499 3.2320 1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5349 3.2997 -0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4180 2.4355 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5954 1.0326 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9490 2.5531 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7865 0.7469 -0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9702 -3.5098 1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 -1.6898 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7319 -1.5058 -1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1410 2.0784 0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1965 -1.4609 -1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4000 0.3317 -0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 12 2 0 0 0 0 4 17 2 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 32 1 0 0 0 0 6 13 1 0 0 0 0 6 14 2 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 35 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 53377440 > 0.8 > 1 57 11 68 74 60 79 73 46 76 35 85 77 52 82 32 78 15 37 64 84 42 59 36 58 86 83 8 14 63 71 18 53 19 16 88 12 81 51 49 72 4 66 6 67 47 65 20 62 30 69 45 22 29 75 44 80 31 61 43 28 87 41 38 7 24 5 70 40 33 39 50 21 23 27 13 48 56 55 54 3 25 26 17 9 34 10 2 > 26 1 -0.11 12 0.72 13 0.14 14 0.54 15 -0.01 16 0.09 17 0.54 18 0.11 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 -0.15 3 -0.57 32 0.37 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.73 6 -0.57 7 -0.49 9 0.3 > 7 > 8 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 3 8 10 11 hydrophobe 5 2 6 13 14 15 rings 6 16 18 19 20 21 22 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 032E79A000000001 > 40.285 > 40.596 > 10 15 16370731460612027116 10595046 47 18343018870113424527 12107183 9 17188411569679362963 12236239 1 18340486678066062087 12403259 415 17822567210079860214 12596602 18 18413108338590581205 12895836 83 17489582411409984206 13533116 47 16661200330774458130 13631057 29 18265330789284861447 13955234 65 18042401331512916498 14257110 125 18408604781870711500 14341114 328 18342458097629092997 14461889 52 17676777556042209371 14528608 73 18411981355877336791 146900 427 18334575720001713147 14739800 52 18270385162316105248 14931854 50 18273219694581984644 17834072 33 18343300345195344375 17844677 252 18129107731646071415 20567600 254 18187076282775776718 21033648 144 18186795881288196039 21033648 29 16733259058889285319 21365058 113 14476957926119905523 2297311 6 16845572007467023825 23016692 55 9439411267699040656 245318 6 17824560770727446860 2767999 5 18187362160009751812 2838139 119 18271805761446387548 312425 54 11963388574506085836 335352 9 18408325485149464430 3472631 163 18342460387173690412 34797466 226 17632584854984840253 445580 204 18272655649480130576 474 4 18186807988726688876 5104073 3 18113339708417513402 53794403 172 18119251911716955444 543368 44 18412825794246277981 54446538 1 18341894030762531288 67856867 119 18261947432190123666 960060 61 11815889089824330634 > 426.14 16.91 2.89 0.99 6.35 0.34 0.05 10.05 -2.84 2.32 1.18 -0.38 0.1 -1.52 > 880.426 > 248.7 > 2 5 10 $$$$