69859163 -OEChem-03292405463D 33 34 0 0 0 0 0 0 0999 V2000 -4.7832 1.4781 -0.5654 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.2261 -1.2707 1.4121 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9019 -0.6600 0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8440 0.0007 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3147 -1.2847 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6868 -0.4979 -0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5313 -1.1254 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4330 1.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2127 0.5950 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5832 1.0606 1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8475 0.3379 -1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3480 0.8961 1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3286 -1.0329 -1.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8278 -2.4634 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3552 1.5707 -1.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 2.1288 0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8593 2.4661 -0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 -2.6321 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1278 -1.9849 -0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9414 0.8004 2.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9782 1.9108 1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4481 -0.3388 -1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3538 0.6485 2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3457 -1.3796 -1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3541 -0.2683 -2.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7778 -1.8879 -2.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 -3.3826 0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3552 1.8347 -2.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2481 2.8261 1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2539 3.4263 -1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6117 -2.9070 -1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6164 -3.4458 -0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6154 -1.7495 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 5 14 2 3 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 10 21 1 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 12 16 2 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 18 1 0 0 0 0 14 27 1 0 0 0 0 15 17 2 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 69859163 > 0.6 > 1 16 27 25 8 31 21 18 7 26 28 10 32 6 2 12 29 20 5 13 33 24 4 15 3 9 17 23 19 14 30 22 11 > 27 1 -0.11 10 -0.15 11 -0.15 12 -0.15 13 0.14 14 -0.29 15 -0.15 16 -0.15 17 -0.15 18 0.14 19 0.15 2 -0.16 20 0.15 21 0.15 22 0.15 23 0.15 27 0.15 28 0.15 29 0.15 3 0.08 30 0.15 4 0.03 5 0.05 6 -0.14 7 -0.15 8 -0.15 9 0.11 > 3 > 5 1 1 hydrophobe 1 18 hydrophobe 1 2 acceptor 6 3 6 7 8 9 10 rings 6 4 11 12 15 16 17 rings > 18 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0429F75B00000001 > 59.7989 > 25.372 > 10165383 225 17323857447513664840 104564 63 17470458326500528258 10498660 4 17845934134388907149 10871710 139 14748946045870241303 11640471 11 18262789795551342261 12173636 292 18334855026837714007 12633257 1 15068619439414949301 13134695 92 18116428146738991614 14115302 16 17631441281493458343 14181834 199 18409721847019536818 14250199 8 18337394846498697585 14713325 29 16162209214102417030 15238133 3 16735231479280007149 15276787 5 14491290060008610056 15342168 16 18040441022824018677 15852999 172 18115859883715677578 16945 1 18127690641578305675 17980427 23 18053347051291923706 1813 80 17980772536682006374 18186145 218 17894906283589945063 18981168 100 17896342326826207387 192875 21 18193538168178317952 19765921 60 18335411422206662619 20645476 183 18273493460144737679 21475661 188 16879332425909338365 21486144 27 17894354363017503387 21524375 3 18043811111672268970 2255824 54 18336546014869466130 23419403 2 17407912697917668010 23557571 272 17060328669442466859 23559900 14 17631435813604653202 23598291 2 17986404295025391555 3082319 5 18273209798839580583 312423 11 18130796642042351675 350125 39 18118427226287314490 474 4 18113613504192930621 633830 44 18113615643524299025 6992083 37 17626112935990855322 7364860 26 18342459205857320962 81228 2 17398972474573227754 9981440 41 18124023787748398944 > 370.5 7.18 2.69 1.63 6.27 0.31 -0.16 -2.61 -2.23 -2.93 -0.48 0.27 -0.13 -0.52 > 775.742 > 215.4 > 2 5 10 $$$$