70320 -OEChem-10091907263D 21 22 0 0 0 0 0 0 0999 V2000 -4.0521 -0.7062 -1.1217 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.5572 -0.5760 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8945 0.7860 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 0.0473 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7867 -0.9287 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1217 1.7550 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4517 1.3866 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 -1.5448 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2382 1.1389 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2060 -0.3449 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9033 -1.1763 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2352 0.1631 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0559 -1.9740 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1147 2.8078 -0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2190 2.1562 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3373 -2.5977 0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5205 2.1797 -0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7837 0.4483 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2966 -1.2535 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6798 -1.9355 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2706 0.4493 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 2 0 0 0 0 3 6 1 0 0 0 0 3 9 2 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > 70320 > 0.4 > 1 2 3 4 > 17 1 -0.23 10 0.37 11 -0.15 12 -0.15 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 20 0.15 21 0.15 4 -0.14 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > 1 > 3 1 1 hydrophobe 6 2 3 4 5 6 7 rings 6 2 3 8 9 11 12 rings > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000112B000000001 > 31.9888 > 15.249 > 10219947 1 18412549824816247539 11206711 2 18261397680670787229 11401426 45 18411409631426977377 11471102 20 18407758157395052165 11769659 78 18342736269507012139 11806522 49 18270956963854296423 12032990 46 18336558165289339251 12138202 97 17458911560191419387 14251717 144 18411976996548906287 14325111 11 18409454656623965600 14576447 43 18128525149761507671 14993402 34 18201438112073843199 15757776 16 18410285921769034391 16945 1 18336836371838025184 17844478 74 17894644651172166521 18186145 218 17603304834693877227 200 152 18343012290181101735 20201158 50 18333733519896444699 20645477 70 18409164394529536111 21501502 16 18265901263229129480 21501925 9 18335974290661362434 221490 88 17976539730637422651 23402539 116 18341325621884688318 23402655 69 18410569557541543613 23463225 33 18336271158521117928 23552423 10 18115599144851380962 2748010 2 18264773160051497804 5084963 1 18343024346064559480 528886 8 18410294756732851826 53812654 25 18130495413983376622 57096353 35 18410302427407351180 581208 293 18340764935521489112 > 252.9 5.9 1.66 0.82 3.17 0.27 0.11 -1.67 1.44 -0.48 0.01 0.58 -0.09 -0.32 > 533.905 > 143.6 > 2 5 10 $$$$