53449888 -OEChem-05062408473D 42 44 0 0 0 0 0 0 0999 V2000 -5.1775 2.3417 -1.9741 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.4826 1.7634 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9988 -1.8203 1.2549 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2924 -0.1847 -0.5437 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3677 0.1067 -0.0727 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -0.5843 -1.0037 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1212 0.4352 0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7479 0.1317 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5054 0.7770 0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2618 -0.4117 -0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9723 0.8903 0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4833 -0.9660 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3650 0.6132 0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4059 1.2555 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8770 -0.9400 -0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0364 -0.4839 1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7995 1.2815 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5351 0.1837 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0123 1.4480 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7211 -0.9141 -1.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3552 -0.7462 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6634 -2.1134 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3310 1.1858 -0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0025 0.0887 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8927 -3.0568 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0207 -1.0607 -1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8812 1.5261 1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9835 -1.8537 -0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8742 2.1449 0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5387 -1.1388 1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3127 2.1595 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6204 0.2167 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4857 2.3034 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 -1.5380 -2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7778 -0.7672 -1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7649 -2.8499 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1751 -2.5905 -1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6649 -1.8148 -1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5852 0.4893 -1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4624 -3.8124 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8476 -3.3778 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3110 -2.9651 -0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 9 2 0 0 0 0 3 21 1 0 0 0 0 3 25 1 0 0 0 0 4 24 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 3 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 10 20 2 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 15 2 0 0 0 0 12 28 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 29 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 16 21 1 0 0 0 0 16 30 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 23 2 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 24 2 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 53449888 > 0.6 > 1 15 16 14 17 12 8 13 7 18 2 10 4 6 11 9 3 5 > 36 1 -0.11 10 0.1 11 -0.18 12 -0.15 13 0.03 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.3 21 0.08 22 0.14 23 0.11 24 0.08 25 0.28 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.45 4 -0.53 5 -0.16 6 -0.52 7 0.01 8 0.12 9 0.62 > 3 > 8 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 donor 5 5 6 7 9 10 rings 6 13 16 19 21 23 24 rings 6 8 12 14 15 17 18 rings > 25 > 0 > 0 > 0 > 1 > 0 > 1 > 5 > 032F94A000000001 > 103.7783 > 40.596 > 10 15 18342166817991346864 11089746 13 16443063915424931228 11315181 36 18260272953374646025 11545043 162 18334858333350608929 11796584 16 18335137553411772306 12166972 35 18272934925396948200 12236239 1 15410894072378907249 12616971 3 16200435792329699856 13583140 156 18411975871473105551 13782708 43 18409450306107171858 13862211 1 17418092096726338596 14251764 18 16343978105763504962 14848160 23 18411421708985770650 14849402 71 14476381799465594922 15183329 4 15140682483845068354 17349148 13 16415482657741646624 17844677 252 18259991491282973700 17980427 23 16515693238308062239 18222031 100 17095527318424414990 18335252 98 18339368573498539874 19377110 9 15482676745180462166 19489759 90 17967251996718504569 200 152 17132111334403212209 20197701 30 18408885131381919986 20567600 75 18408888429821442118 21033648 29 18270101483473214153 21267235 1 17846509093719325462 21279426 13 18411703149714038918 21623969 137 17846505837290414790 21641784 216 12108066613999632566 21682296 61 17702394961657188390 220451 1 17676771980899981816 22061861 79 18413109442233652444 22393880 68 18260824891047504587 2303208 19 18411708690200374850 23081809 10 15697998539922967936 23402539 116 16877942750147498565 23522609 53 15194736751941486416 23559900 14 18335979852459576361 23569914 2 17467017142848761892 24771293 8 16371015148288492116 314194 84 17275384283491870454 34797466 226 18186527626468663948 4073 2 18410017619404091387 465052 167 18059864969649580598 5104073 3 17846504690924173738 5283173 99 18187923932979110237 531348 171 18041275461796847379 59755656 215 18114463370941780138 7495541 125 18272375329506568888 > 492.86 17.83 2.17 1.39 12.07 0.9 0.18 3.05 2.81 -2.83 0.23 -0.7 -0.26 3.27 > 1058.209 > 279.5 > 2 5 10 $$$$